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        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
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        id="orca.log">
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                     <array dataType="xsd:string" dictRef="cc:elementType" size="210">N C H C H C H H H C H H C H H H C O N C H H C H H C H H C H C O N H C H C H H H C O N H C H C H C H H H C H H C H H H C O N H C H C H H H C O N H C H H C O N H C H C H H H C O N H C H C H C H H H C H H C H H H C O N H C H H C O N H C H H C O N H C H C H H C H C H H H C H H H C O N H C H C H C H H H C H H C H H H C O N H C H C H H C H H C H H N H C N H H N H H C O N H C H C H H C H H C H H C H H N H H H O H H H C O H</array>
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                  <bond atomRefs2="a197 a200" order="S"/>
                  <bond atomRefs2="a197 a199" order="S"/>
                  <bond atomRefs2="a197 a198" order="S"/>
                  <bond atomRefs2="a200 a202" order="S"/>
                  <bond atomRefs2="a200 a201" order="S"/>
                  <bond atomRefs2="a200 a203" order="S"/>
                  <bond atomRefs2="a204 a208" order="S"/>
                  <bond atomRefs2="a208 a209" order="S"/>
                  <bond atomRefs2="a209 a210" order="S"/>
               </bondArray>
               <formula concise="C62H115N18O15">
                  <atomArray count="62 115 18 15" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1236.775000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C62H115N18O15/c1-14-33(7)47(64)60(93)80-27-21-24-43(80)56(89)72-39(13)53(86)78-49(35(9)16-3)58(91)73-37(11)51(84)69-31-45(82)71-38(12)52(85)77-48(34(8)15-2)57(90)70-29-44(81)68-30-46(83)74-42(28-32(5)6)55(88)79-50(36(10)17-4)59(92)75-40(23-20-26-67-62(65)66)54(87)76-41(61(94)95)22-18-19-25-63/h32-43,47-50,67-79,94H,14-31,65-66H2,1-13,63-64H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,102,56,154,131,135,6,95,49,147,66,83,37,10,99,53,151,191,194,167,23,188,164,26,197,170,20,126,110,117,74,129,4,93,47,145,64,81,35,162,186,124,29,113,77,120,2,91,45,143,70,87,41,182,139,31,106,60,158,17,208,175,200,1,176,179,173,115,72,108,79,33,62,122,160,184,89,43,141,19,114,78,121,71,88,42,183,140,32,107,61,159,18,209,204/E:(5,6)(65,66)/CRV:44.3,45.3,46.3,51.3,52.3,53.3,54.3,55.3,56.3,57.3,58.3,59.3,60.3,61.3,62.3,63.4,64.4,81.1,82.1,83.1,84.1,85.1,86.1,87.1,88.1,89.1,90.1,91.1,92.1,93.1,95.1/rA:210N4CHCHCHHHCHHCHHHC3O1NCHHCHHCHHCHC3O1NHCHCHHHC3O1NHCHCHCHHHCHHCHHHC3O1NHCHCHHHC3O1NHCHHC3O1NHCHCHHHC3O1NHCHCHCHHHCHHCHHHC3O1NHCHHC3O1NHCHHC3O1NHCHCHHCHCHHHCHHHC3O1NHCHCHCHHHCHHCHHHC3O1NHCHCHHCHHCHHNHC3NHHNHHC3O1NHCHCHHCHHCHHCHHN4HHHO1HHHC3OH/rB:s1;s2;s2;s4;s4;s6;s6;s6;s4;s10;s10;s10;s13;s13;s13;s2;s17;s17;s19;s20;s20;s20;s23;s23;s23;s26;s26;s19s26;s29;s29;s31;s31;s33;s33;s35;s35;s37;s37;s37;s35;s41;s41;s43;s43;s45;s45;s47;s47;s49;s49;s49;s47;s53;s53;s53;s56;s56;s56;s45;s60;s60;s62;s62;s64;s64;s66;s66;s66;s64;s70;s70;s72;s72;s74;s74;s74;s77;s77;s79;s79;s81;s81;s83;s83;s83;s81;s87;s87;s89;s89;s91;s91;s93;s93;s95;s95;s95;s93;s99;s99;s99;s102;s102;s102;s91;s106;s106;s108;s108;s110;s110;s110;s113;s113;s115;s115;s117;s117;s117;s120;s120;s122;s122;s124;s124;s126;s126;s126;s129;s129;s131;s131;s131;s129;s135;s135;s135;s124;s139;s139;s141;s141;s143;s143;s145;s145;s147;s147;s147;s145;s151;s151;s151;s154;s154;s154;s143;s158;s158;s160;s160;s162;s162;s164;s164;s164;s167;s167;s167;s170;s170;s170;s173;s173;s175;s176;s176;s175;s179;s179;s162;s182;s182;s184;s184;s186;s186;s188;s188;s188;s191;s191;s191;s194;s194;s194;s197;s197;s197;s200;s200;s200;;s1;s1;s1;s186s204;s208;s209;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">TPSS</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">TPSS</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5920</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">IPAIAGAIGGLIRK</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">730</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4555</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">21114.7238548042 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-10 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-11 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-06 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-03 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.706e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.442 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4.119 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.684 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <scalar dataType="xsd:integer" dictRef="o:charge">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="4">TPSS D3BJ def2-TZVPP def2/J</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="4">PAL8 defgrid2 XYZFILE CHELPG</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8192</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="0.234567"
                        y3="-11.856128"
                        z3="0.366511"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.403697"
                        y3="-10.748189"
                        z3="-0.573786"/>
                  <atom elementType="H"
                        id="a3"
                        x3="1.386509"
                        y3="-10.327247"
                        z3="-0.384688"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.400199"
                        y3="-11.257166"
                        z3="-2.037565"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-0.588737"
                        y3="-11.663791"
                        z3="-2.253691"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.643963"
                        y3="-10.102181"
                        z3="-3.030676"/>
                  <atom elementType="H"
                        id="a7"
                        x3="0.729332"
                        y3="-10.495987"
                        z3="-4.043311"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.192104"
                        y3="-9.402666"
                        z3="-3.011707"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.556501"
                        y3="-9.564975"
                        z3="-2.77421"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.420962"
                        y3="-12.392494"
                        z3="-2.295634"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.339069"
                        y3="-12.704985"
                        z3="-3.337481"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.151737"
                        y3="-13.257332"
                        z3="-1.68853"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.891704"
                        y3="-12.049367"
                        z3="-2.013413"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.510228"
                        y3="-12.91847"
                        z3="-2.239194"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.216879"
                        y3="-11.220948"
                        z3="-2.641016"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.027207"
                        y3="-11.78994"
                        z3="-0.963316"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.60701"
                        y3="-9.596957"
                        z3="-0.356336"/>
                  <atom elementType="O"
                        id="a18"
                        x3="-0.188592"
                        y3="-8.431296"
                        z3="-0.415415"/>
                  <atom elementType="N"
                        id="a19"
                        x3="-1.904782"
                        y3="-9.838838"
                        z3="-0.04132"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.588986"
                        y3="-11.12743"
                        z3="-0.002863"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.333194"
                        y3="-11.645594"
                        z3="0.921692"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.334837"
                        y3="-11.748759"
                        z3="-0.860437"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.082774"
                        y3="-10.816604"
                        z3="-0.006575"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.658754"
                        y3="-11.583858"
                        z3="0.511644"/>
                  <atom elementType="H"
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                        y3="2.461228"
                        z3="-2.088535"/>
                  <atom elementType="H"
                        id="a181"
                        x3="-6.563357"
                        y3="2.379434"
                        z3="-2.576207"/>
                  <atom elementType="C"
                        id="a182"
                        x3="-1.606548"
                        y3="8.832807"
                        z3="-1.051732"/>
                  <atom elementType="O"
                        id="a183"
                        x3="-2.517011"
                        y3="9.642438"
                        z3="-0.907965"/>
                  <atom elementType="N"
                        id="a184"
                        x3="-0.484349"
                        y3="8.889097"
                        z3="-0.326242"/>
                  <atom elementType="H"
                        id="a185"
                        x3="0.222468"
                        y3="8.18953"
                        z3="-0.527695"/>
                  <atom elementType="C"
                        id="a186"
                        x3="-0.278968"
                        y3="9.759429"
                        z3="0.843223"/>
                  <atom elementType="H"
                        id="a187"
                        x3="-0.719454"
                        y3="10.739414"
                        z3="0.646342"/>
                  <atom elementType="C"
                        id="a188"
                        x3="-1.030513"
                        y3="9.091043"
                        z3="2.012633"/>
                  <atom elementType="H"
                        id="a189"
                        x3="-0.720228"
                        y3="8.050771"
                        z3="2.050132"/>
                  <atom elementType="H"
                        id="a190"
                        x3="-2.095729"
                        y3="9.071863"
                        z3="1.775754"/>
                  <atom elementType="C"
                        id="a191"
                        x3="-0.889574"
                        y3="9.737587"
                        z3="3.406296"/>
                  <atom elementType="H"
                        id="a192"
                        x3="-1.711662"
                        y3="10.444184"
                        z3="3.529185"/>
                  <atom elementType="H"
                        id="a193"
                        x3="0.037702"
                        y3="10.29995"
                        z3="3.499597"/>
                  <atom elementType="C"
                        id="a194"
                        x3="-0.957574"
                        y3="8.687723"
                        z3="4.532032"/>
                  <atom elementType="H"
                        id="a195"
                        x3="-1.712344"
                        y3="7.937016"
                        z3="4.288486"/>
                  <atom elementType="H"
                        id="a196"
                        x3="-1.29213"
                        y3="9.194544"
                        z3="5.4390"/>
                  <atom elementType="C"
                        id="a197"
                        x3="0.380539"
                        y3="8.002475"
                        z3="4.860656"/>
                  <atom elementType="H"
                        id="a198"
                        x3="0.20542"
                        y3="7.281096"
                        z3="5.662096"/>
                  <atom elementType="H"
                        id="a199"
                        x3="1.075233"
                        y3="8.757514"
                        z3="5.240019"/>
                  <atom elementType="N"
                        id="a200"
                        x3="1.003978"
                        y3="7.3059"
                        z3="3.706735"/>
                  <atom elementType="H"
                        id="a201"
                        x3="0.345803"
                        y3="6.6797"
                        z3="3.241903"/>
                  <atom elementType="H"
                        id="a202"
                        x3="1.319949"
                        y3="7.985499"
                        z3="3.013858"/>
                  <atom elementType="H"
                        id="a203"
                        x3="1.812267"
                        y3="6.771125"
                        z3="3.983258"/>
                  <atom elementType="O"
                        id="a204"
                        x3="2.129069"
                        y3="9.478174"
                        z3="0.40176"/>
                  <atom elementType="H"
                        id="a205"
                        x3="0.804618"
                        y3="-11.698893"
                        z3="1.172934"/>
                  <atom elementType="H"
                        id="a206"
                        x3="-0.724681"
                        y3="-11.915365"
                        z3="0.642794"/>
                  <atom elementType="H"
                        id="a207"
                        x3="0.508158"
                        y3="-12.711445"
                        z3="-0.073466"/>
                  <atom elementType="C"
                        id="a208"
                        x3="1.229777"
                        y3="9.967532"
                        z3="1.085528"/>
                  <atom elementType="O"
                        id="a209"
                        x3="1.815331"
                        y3="10.637669"
                        z3="1.975255"/>
                  <atom elementType="H"
                        id="a210"
                        x3="1.931267"
                        y3="11.541033"
                        z3="1.671786"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a205" order="S"/>
                  <bond atomRefs2="a1 a207" order="S"/>
                  <bond atomRefs2="a1 a206" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a35 a41" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a60" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a47 a53" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
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                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a64 a70" order="S"/>
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                  <bond atomRefs2="a66 a67" order="S"/>
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                  <bond atomRefs2="a70 a72" order="S"/>
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                  <bond atomRefs2="a77 a79" order="S"/>
                  <bond atomRefs2="a77 a78" order="S"/>
                  <bond atomRefs2="a79 a81" order="S"/>
                  <bond atomRefs2="a79 a80" order="S"/>
                  <bond atomRefs2="a81 a87" order="S"/>
                  <bond atomRefs2="a81 a83" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
                  <bond atomRefs2="a83 a85" order="S"/>
                  <bond atomRefs2="a83 a84" order="S"/>
                  <bond atomRefs2="a83 a86" order="S"/>
                  <bond atomRefs2="a87 a89" order="S"/>
                  <bond atomRefs2="a87 a88" order="S"/>
                  <bond atomRefs2="a89 a91" order="S"/>
                  <bond atomRefs2="a89 a90" order="S"/>
                  <bond atomRefs2="a91 a93" order="S"/>
                  <bond atomRefs2="a91 a106" order="S"/>
                  <bond atomRefs2="a91 a92" order="S"/>
                  <bond atomRefs2="a93 a99" order="S"/>
                  <bond atomRefs2="a93 a95" order="S"/>
                  <bond atomRefs2="a93 a94" order="S"/>
                  <bond atomRefs2="a95 a96" order="S"/>
                  <bond atomRefs2="a95 a98" order="S"/>
                  <bond atomRefs2="a95 a97" order="S"/>
                  <bond atomRefs2="a99 a102" order="S"/>
                  <bond atomRefs2="a99 a100" order="S"/>
                  <bond atomRefs2="a99 a101" order="S"/>
                  <bond atomRefs2="a102 a103" order="S"/>
                  <bond atomRefs2="a102 a104" order="S"/>
                  <bond atomRefs2="a102 a105" order="S"/>
                  <bond atomRefs2="a106 a108" order="S"/>
                  <bond atomRefs2="a106 a107" order="S"/>
                  <bond atomRefs2="a108 a110" order="S"/>
                  <bond atomRefs2="a108 a109" order="S"/>
                  <bond atomRefs2="a110 a113" order="S"/>
                  <bond atomRefs2="a110 a111" order="S"/>
                  <bond atomRefs2="a110 a112" order="S"/>
                  <bond atomRefs2="a113 a115" order="S"/>
                  <bond atomRefs2="a113 a114" order="S"/>
                  <bond atomRefs2="a115 a117" order="S"/>
                  <bond atomRefs2="a115 a116" order="S"/>
                  <bond atomRefs2="a117 a120" order="S"/>
                  <bond atomRefs2="a117 a118" order="S"/>
                  <bond atomRefs2="a117 a119" order="S"/>
                  <bond atomRefs2="a120 a122" order="S"/>
                  <bond atomRefs2="a120 a121" order="S"/>
                  <bond atomRefs2="a122 a124" order="S"/>
                  <bond atomRefs2="a122 a123" order="S"/>
                  <bond atomRefs2="a124 a126" order="S"/>
                  <bond atomRefs2="a124 a139" order="S"/>
                  <bond atomRefs2="a124 a125" order="S"/>
                  <bond atomRefs2="a126 a129" order="S"/>
                  <bond atomRefs2="a126 a128" order="S"/>
                  <bond atomRefs2="a126 a127" order="S"/>
                  <bond atomRefs2="a129 a135" order="S"/>
                  <bond atomRefs2="a129 a131" order="S"/>
                  <bond atomRefs2="a129 a130" order="S"/>
                  <bond atomRefs2="a131 a133" order="S"/>
                  <bond atomRefs2="a131 a132" order="S"/>
                  <bond atomRefs2="a131 a134" order="S"/>
                  <bond atomRefs2="a135 a136" order="S"/>
                  <bond atomRefs2="a135 a137" order="S"/>
                  <bond atomRefs2="a135 a138" order="S"/>
                  <bond atomRefs2="a139 a141" order="S"/>
                  <bond atomRefs2="a139 a140" order="S"/>
                  <bond atomRefs2="a141 a143" order="S"/>
                  <bond atomRefs2="a141 a142" order="S"/>
                  <bond atomRefs2="a143 a145" order="S"/>
                  <bond atomRefs2="a143 a158" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a145 a151" order="S"/>
                  <bond atomRefs2="a145 a147" order="S"/>
                  <bond atomRefs2="a145 a146" order="S"/>
                  <bond atomRefs2="a147 a148" order="S"/>
                  <bond atomRefs2="a147 a150" order="S"/>
                  <bond atomRefs2="a147 a149" order="S"/>
                  <bond atomRefs2="a151 a154" order="S"/>
                  <bond atomRefs2="a151 a153" order="S"/>
                  <bond atomRefs2="a151 a152" order="S"/>
                  <bond atomRefs2="a154 a155" order="S"/>
                  <bond atomRefs2="a154 a157" order="S"/>
                  <bond atomRefs2="a154 a156" order="S"/>
                  <bond atomRefs2="a158 a160" order="S"/>
                  <bond atomRefs2="a158 a159" order="S"/>
                  <bond atomRefs2="a160 a162" order="S"/>
                  <bond atomRefs2="a160 a161" order="S"/>
                  <bond atomRefs2="a162 a164" order="S"/>
                  <bond atomRefs2="a162 a182" order="S"/>
                  <bond atomRefs2="a162 a163" order="S"/>
                  <bond atomRefs2="a164 a167" order="S"/>
                  <bond atomRefs2="a164 a165" order="S"/>
                  <bond atomRefs2="a164 a166" order="S"/>
                  <bond atomRefs2="a167 a170" order="S"/>
                  <bond atomRefs2="a167 a169" order="S"/>
                  <bond atomRefs2="a167 a168" order="S"/>
                  <bond atomRefs2="a170 a173" order="S"/>
                  <bond atomRefs2="a170 a172" order="S"/>
                  <bond atomRefs2="a170 a171" order="S"/>
                  <bond atomRefs2="a173 a175" order="S"/>
                  <bond atomRefs2="a173 a174" order="S"/>
                  <bond atomRefs2="a175 a176" order="S"/>
                  <bond atomRefs2="a175 a179" order="S"/>
                  <bond atomRefs2="a176 a177" order="S"/>
                  <bond atomRefs2="a176 a178" order="S"/>
                  <bond atomRefs2="a179 a181" order="S"/>
                  <bond atomRefs2="a179 a180" order="S"/>
                  <bond atomRefs2="a182 a184" order="S"/>
                  <bond atomRefs2="a182 a183" order="S"/>
                  <bond atomRefs2="a184 a186" order="S"/>
                  <bond atomRefs2="a184 a185" order="S"/>
                  <bond atomRefs2="a186 a188" order="S"/>
                  <bond atomRefs2="a186 a208" order="S"/>
                  <bond atomRefs2="a186 a187" order="S"/>
                  <bond atomRefs2="a188 a191" order="S"/>
                  <bond atomRefs2="a188 a190" order="S"/>
                  <bond atomRefs2="a188 a189" order="S"/>
                  <bond atomRefs2="a191 a194" order="S"/>
                  <bond atomRefs2="a191 a192" order="S"/>
                  <bond atomRefs2="a191 a193" order="S"/>
                  <bond atomRefs2="a194 a197" order="S"/>
                  <bond atomRefs2="a194 a195" order="S"/>
                  <bond atomRefs2="a194 a196" order="S"/>
                  <bond atomRefs2="a197 a200" order="S"/>
                  <bond atomRefs2="a197 a199" order="S"/>
                  <bond atomRefs2="a197 a198" order="S"/>
                  <bond atomRefs2="a200 a202" order="S"/>
                  <bond atomRefs2="a200 a201" order="S"/>
                  <bond atomRefs2="a200 a203" order="S"/>
                  <bond atomRefs2="a204 a208" order="S"/>
                  <bond atomRefs2="a208 a209" order="S"/>
                  <bond atomRefs2="a209 a210" order="S"/>
               </bondArray>
               <formula concise="C62H115N18O15">
                  <atomArray count="62 115 18 15" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1236.775000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C62H115N18O15/c1-14-33(7)47(64)60(93)80-27-21-24-43(80)56(89)72-39(13)53(86)78-49(35(9)16-3)58(91)73-37(11)51(84)69-31-45(82)71-38(12)52(85)77-48(34(8)15-2)57(90)70-29-44(81)68-30-46(83)74-42(28-32(5)6)55(88)79-50(36(10)17-4)59(92)75-40(23-20-26-67-62(65)66)54(87)76-41(61(94)95)22-18-19-25-63/h32-43,47-50,67-79,94H,14-31,65-66H2,1-13,63-64H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,102,56,154,131,135,6,95,49,147,66,83,37,10,99,53,151,191,194,167,23,188,164,26,197,170,20,126,110,117,74,129,4,93,47,145,64,81,35,162,186,124,29,113,77,120,2,91,45,143,70,87,41,182,139,31,106,60,158,17,208,175,200,1,176,179,173,115,72,108,79,33,62,122,160,184,89,43,141,19,114,78,121,71,88,42,183,140,32,107,61,159,18,209,204/E:(5,6)(65,66)/CRV:44.3,45.3,46.3,51.3,52.3,53.3,54.3,55.3,56.3,57.3,58.3,59.3,60.3,61.3,62.3,63.4,64.4,81.1,82.1,83.1,84.1,85.1,86.1,87.1,88.1,89.1,90.1,91.1,92.1,93.1,95.1/rA:210N4CHCHCHHHCHHCHHHC3O1NCHHCHHCHHCHC3O1NHCHCHHHC3O1NHCHCHCHHHCHHCHHHC3O1NHCHCHHHC3O1NHCHHC3O1NHCHCHHHC3O1NHCHCHCHHHCHHCHHHC3O1NHCHHC3O1NHCHHC3O1NHCHCHHCHCHHHCHHHC3O1NHCHCHCHHHCHHCHHHC3O1NHCHCHHCHHCHHNHC3NHHNHHC3O1NHCHCHHCHHCHHCHHN4HHHO1HHHC3OH/rB:s1;s2;s2;s4;s4;s6;s6;s6;s4;s10;s10;s10;s13;s13;s13;s2;s17;s17;s19;s20;s20;s20;s23;s23;s23;s26;s26;s19s26;s29;s29;s31;s31;s33;s33;s35;s35;s37;s37;s37;s35;s41;s41;s43;s43;s45;s45;s47;s47;s49;s49;s49;s47;s53;s53;s53;s56;s56;s56;s45;s60;s60;s62;s62;s64;s64;s66;s66;s66;s64;s70;s70;s72;s72;s74;s74;s74;s77;s77;s79;s79;s81;s81;s83;s83;s83;s81;s87;s87;s89;s89;s91;s91;s93;s93;s95;s95;s95;s93;s99;s99;s99;s102;s102;s102;s91;s106;s106;s108;s108;s110;s110;s110;s113;s113;s115;s115;s117;s117;s117;s120;s120;s122;s122;s124;s124;s126;s126;s126;s129;s129;s131;s131;s131;s129;s135;s135;s135;s124;s139;s139;s141;s141;s143;s143;s145;s145;s147;s147;s147;s145;s151;s151;s151;s154;s154;s154;s143;s158;s158;s160;s160;s162;s162;s164;s164;s164;s167;s167;s167;s170;s170;s170;s173;s173;s175;s176;s176;s175;s179;s179;s162;s182;s182;s184;s184;s186;s186;s188;s188;s188;s191;s191;s191;s194;s194;s194;s197;s197;s197;s200;s200;s200;;s1;s1;s1;s186s204;s208;s209;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-4547.64767801</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">21114.72385480</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-25662.37153281</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-48170.95010237</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">22508.57856955</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9077.56532025</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">4529.91764224</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00391399</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">365.000172869048</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">365.000172869048</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">730.000345738096</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-610.273992520891</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-24.598147277617</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-634.872139798508</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
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109.8469 109.8719 109.9167 109.9401 109.9859 110.0036 110.0569 110.1098 110.1325 110.1694 110.2247 110.2653 110.3337 110.3516 110.3828 110.4102 110.4598 110.4912 110.5434 110.5487 110.5971 110.6556 110.7153 110.7291 110.7619 110.7753 110.8469 110.8738 110.9317 110.9908 111.0258 111.0512 111.0554 111.0933 111.1641 111.1774 111.2028 111.2638 111.3045 111.3216 111.3460 111.3977 111.4213 111.4749 111.5132 111.5527 111.5904 111.6111 111.6748 111.7129 111.7432 111.7672 111.8423 111.8562 111.9324 111.9482 112.0061 112.0121 112.0557 112.1183 112.1627 112.1922 112.2038 112.2600 112.3167 112.3531 112.3890 112.4508 112.4788 112.5416 112.5561 112.5770 112.5959 112.6352 112.6360 112.7146 112.7523 112.8285 112.8445 112.8960 112.9481 112.9862 113.0270 113.0468 113.1047 113.1261 113.1628 113.2337 113.2810 113.3009 113.3410 113.3953 113.4444 113.4751 113.5229 113.5742 113.6366 113.6694 113.6992 113.7450 113.8225 113.8667 113.8829 113.9437 114.0069 114.0361 114.0505 114.0895 114.1407 114.1905 114.2178 114.2584 114.2747 114.3630 114.3889 114.4443 114.4591 114.5063 114.5750 114.6245 114.6815 114.7399 114.8170 114.8452 114.8638 114.8935 114.9402 114.9495 115.0246 115.0518 115.0898 115.1258 115.2184 115.2288 115.3101 115.3209 115.3498 115.3748 115.4562 115.5062 115.5254 115.5431 115.5994 115.6291 115.6927 115.7321 115.7819 115.8587 115.8893 115.9555 115.9746 115.9976 116.0741 116.0817 116.1146 116.1746 116.1868 116.2657 116.2945 116.3380 116.4340 116.5175 116.5732 116.6379 116.6508 116.6781 116.7314 116.7981 116.8258 116.9276 116.9360 116.9870 117.0329 117.1191 117.1549 117.1668 117.2090 117.2663 117.3409 117.3638 117.3908 117.4410 117.4724 117.5765 117.6176 117.6301 117.6943 117.7024 117.7505 117.7713 117.8196 117.8569 117.8748 117.9298 118.0057 118.0592 118.0759 118.1281 118.2545 118.2720 118.2823 118.3833 118.4246 118.4452 118.5472 118.6218 118.6642 118.7014 118.7884 118.8014 118.8824 118.9250 119.0179 119.0586 119.1362 119.1975 119.2748 119.3331 119.3573 119.4157 119.4256 119.4588 119.5034 119.5334 119.5796 119.6081 119.6409 119.6947 119.8077 119.8398 119.9007 119.9790 120.0078 120.0366 120.0836 120.1857 120.2199 120.3384 120.3969 120.4284 120.4728 120.5017 120.5635 120.5805 120.6784 120.6966 120.7083 120.7411 120.7936 120.9082 120.9214 120.9607 121.0338 121.1089 121.1289 121.1630 121.2162 121.2347 121.2617 121.3867 121.4447 121.5062 121.5351 121.5434 121.5681 121.6890 121.7475 121.8344 121.8726 121.9250 122.0139 122.0590 122.1003 122.1721 122.2320 122.2830 122.3341 122.3459 122.3685 122.4138 122.5143 122.5259 122.5824 122.6435 122.7358 122.7782 122.8094 122.8403 122.9461 123.0246 123.0352 123.0975 123.1288 123.1622 123.2469 123.2620 123.3382 123.3727 123.4297 123.4398 123.4724 123.5236 123.5376 123.5914 123.6133 123.6762 123.7654 123.7868 123.8929 123.9087 123.9919 124.0002 124.0660 124.1117 124.1354 124.2164 124.2323 124.2797 124.3063 124.3760 124.4193 124.4929 124.5848 124.6273 124.6702 124.7579 124.7850 124.8288 124.8497 124.9011 124.9695 125.0171 125.0348 125.0973 125.1138 125.1434 125.2048 125.2363 125.2635 125.3238 125.3498 125.3809 125.4956 125.5279 125.5648 125.6241 125.6862 125.7303 125.7445 125.8686 125.8906 125.9296 125.9707 125.9863 126.0597 126.0830 126.1171 126.2019 126.2268 126.3281 126.3671 126.3795 126.4510 126.5156 126.5322 126.6068 126.6411 126.6596 126.7226 126.7452 126.7981 126.8653 126.9288 126.9721 127.0009 127.0500 127.0719 127.1598 127.2466 127.2863 127.3456 127.3541 127.4335 127.4792 127.4967 127.6340 127.6629 127.6958 127.7665 127.8065 127.8269 127.8616 127.9427 127.9928 128.0255 128.0802 128.1599 128.1830 128.2195 128.2874 128.3003 128.3990 128.4365 128.4769 128.5361 128.5711 128.6182 128.6698 128.7325 128.7650 128.8228 128.8315 128.9256 128.9925 129.0248 129.0435 129.0683 129.0946 129.1396 129.1900 129.2779 129.2921 129.3109 129.3559 129.4735 129.5065 129.5963 129.6232 129.6478 129.7154 129.7514 129.8174 129.8661 129.9319 129.9702 130.0286 130.0747 130.0904 130.1399 130.1990 130.2332 130.2778 130.3374 130.4120 130.4344 130.4469 130.5524 130.6346 130.6765 130.8176 130.8376 130.9100 130.9542 130.9957 131.0131 131.0394 131.1032 131.1664 131.2113 131.2195 131.3199 131.3446 131.4205 131.4843 131.5659 131.5882 131.6224 131.6742 131.7360 131.7804 131.8406 131.9406 131.9521 132.0116 132.0410 132.1270 132.1355 132.2148 132.2817 132.3259 132.4001 132.4853 132.5580 132.5615 132.5918 132.6433 132.7549 132.7934 132.8787 133.0112 133.0556 133.1247 133.1715 133.1771 133.2729 133.3062 133.4373 133.4723 133.5064 133.5621 133.5949 133.6433 133.7048 133.7442 133.8452 133.8814 133.8938 133.9841 134.0320 134.1443 134.1862 134.2628 134.3203 134.3634 134.4322 134.5452 134.5911 134.5994 134.6470 134.6640 134.7099 134.8266 134.9512 134.9790 135.0583 135.1575 135.1831 135.2578 135.3155 135.3848 135.4466 135.4901 135.5137 135.5405 135.6022 135.6423 135.7161 135.7301 135.7849 135.8228 135.8496 135.8989 135.9910 136.0635 136.1224 136.1739 136.2707 136.3656 136.4028 136.4439 136.4767 136.5174 136.5634 136.5935 136.6563 136.7599 136.7623 136.7817 136.8053 136.8887 136.9504 137.0559 137.1115 137.1570 137.1809 137.2576 137.3230 137.3536 137.4019 137.4708 137.4781 137.5524 137.5661 137.6256 137.6591 137.6987 137.7183 137.7602 137.7863 137.8286 137.9164 137.9380 138.0042 138.0952 138.1741 138.1984 138.2591 138.3249 138.3302 138.3987 138.5653 138.5783 138.6582 138.7342 138.7489 138.7766 138.7912 138.8785 138.9383 138.9943 139.0152 139.0592 139.1399 139.1723 139.3044 139.3749 139.4338 139.4665 139.4818 139.5805 139.6121 139.6381 139.6710 139.7324 139.7704 139.8961 139.9323 139.9803 140.0909 140.1110 140.1299 140.2526 140.2687 140.2847 140.3767 140.4622 140.4829 140.5537 140.6278 140.7846 140.8277 140.8945 140.9395 140.9890 141.0099 141.1113 141.1716 141.2205 141.2686 141.3248 141.3647 141.4298 141.5093 141.5297 141.6013 141.6093 141.7119 141.8079 141.8759 141.9170 141.9325 141.9549 141.9945 142.0481 142.0583 142.1813 142.2112 142.2318 142.2766 142.3009 142.3759 142.4455 142.5182 142.5430 142.5528 142.5865 142.7329 142.7618 142.8025 142.8246 142.8731 142.9109 142.9374 142.9813 143.0275 143.0654 143.1183 143.1288 143.1779 143.2596 143.3253 143.3767 143.3965 143.4873 143.5170 143.5732 143.6301 143.7068 143.7490 143.7912 143.8153 143.8720 143.8953 143.9972 144.0361 144.1178 144.1685 144.1858 144.2573 144.2659 144.3068 144.3389 144.3605 144.4214 144.5415 144.5673 144.6013 144.6486 144.7762 144.7929 144.8644 144.9315 145.0140 145.0285 145.0733 145.1482 145.1782 145.2462 145.3381 145.3494 145.4122 145.4704 145.4996 145.5433 145.5684 145.5882 145.6878 145.7231 145.7726 145.8198 145.8536 145.9600 145.9877 145.9969 146.0422 146.1574 146.1874 146.2616 146.2988 146.3074 146.3450 146.4383 146.4661 146.5443 146.5562 146.6212 146.6532 146.6998 146.7742 146.8210 146.8526 146.8998 146.9269 146.9748 146.9857 147.0347 147.0504 147.0983 147.1215 147.1449 147.2615 147.2881 147.3340 147.3821 147.4973 147.5404 147.5725 147.5954 147.6883 147.7182 147.7512 147.8096 147.8526 147.8796 147.9278 148.0321 148.0373 148.0923 148.1470 148.1772 148.1985 148.2893 148.3056 148.3501 148.3656 148.4127 148.4515 148.4766 148.5632 148.6020 148.6437 148.6941 148.7325 148.7753 148.8124 148.8674 148.9180 148.9386 148.9829 149.0053 149.1663 149.2045 149.2190 149.2418 149.3349 149.3781 149.4226 149.4750 149.4930 149.5383 149.5823 149.6214 149.6410 149.6756 149.7913 149.8734 149.9091 149.9458 149.9556 149.9752 150.0681 150.0916 150.1896 150.2375 150.2667 150.3551 150.3831 150.4359 150.5163 150.6014 150.6246 150.6640 150.6986 150.7458 150.8628 150.8828 150.9388 150.9830 151.0655 151.1136 151.1368 151.2274 151.2467 151.3107 151.3675 151.4379 151.4420 151.4578 151.5180 151.5750 151.6606 151.7042 151.7689 151.8897 151.9336 151.9635 152.0181 152.0528 152.0796 152.1436 152.1983 152.2470 152.2865 152.3433 152.3463 152.4581 152.5318 152.5379 152.6501 152.7090 152.7755 152.7915 152.8701 152.9121 152.9869 153.0730 153.0871 153.1276 153.2064 153.2534 153.2786 153.3141 153.3877 153.4657 153.4895 153.5315 153.5814 153.6075 153.7375 153.7958 153.8047 153.9191 154.0260 154.0581 154.1363 154.2036 154.2316 154.3024 154.3943 154.4347 154.4705 154.5336 154.7011 154.7415 154.8215 154.8576 154.9507 154.9931 155.0616 155.0912 155.1765 155.3399 155.4312 155.4690 155.5150 155.5764 155.6227 155.6420 155.7287 155.8167 155.8836 155.9259 155.9796 156.0618 156.1223 156.1993 156.2491 156.2863 156.4048 156.4935 156.5268 156.5698 156.7286 156.7397 156.9032 157.1270 157.2333 157.3739 157.4712 157.5438 157.6463 157.6908 157.8186 157.9859 158.0305 158.3131 158.3378 158.3608 158.4672 158.5648 158.6876 158.8308 158.9923 159.0309 159.2543 159.3739 159.4735 159.5366 159.6729 159.6929 159.7836 159.9132 160.0369 160.2009 160.3925 160.4346 160.6438 160.7174 160.9918 161.1013 161.1742 161.2625 161.3725 161.6231 161.6485 162.2890 162.8878 163.3613 163.4606 163.6341 163.8180 163.9321 164.0808 164.2190 164.2768 164.3690 164.6149 164.8824 164.9802 165.0678 165.1276 165.1995 165.4955 165.6316 165.7502 165.9127 166.1436 166.1724 166.3177 166.4325 166.6156 166.9226 166.9953 167.4102 167.6046 167.8978 168.1841 168.3211 168.6652 169.0514 169.4000 169.6911 169.8621 170.2531 170.3395 170.4262 170.4912 170.5749 170.7402 170.7885 170.9165 171.0806 171.0864 171.3459 171.4735 171.5838 171.6651 171.7218 171.7898 172.0487 172.0720 172.2419 172.2613 172.3827 172.5083 172.5783 172.7468 173.0211 173.3143 173.4001 173.6266 173.7157 173.8140 173.9591 174.3137 174.5153 174.6465 174.7991 175.0537 175.1702 175.3155 175.4424 175.5828 175.8303 175.9688 176.0961 176.3766 176.4935 176.5730 176.6995 176.7244 176.9637 176.9929 177.5123 177.8830 177.8994 178.0543 178.1077 178.3808 178.7324 178.8271 179.2186 179.4698 179.5323 179.6704 179.8231 180.0723 180.3592 180.4117 180.6251 181.0525 181.3327 181.5640 181.8981 182.1697 182.2182 182.2451 182.3430 182.4505 182.6732 182.9042 183.1514 183.1536 183.2089 183.2962 183.3855 183.5008 183.5477 184.3227 184.5211 184.7331 184.9452 185.2099 185.8625 185.8834 185.9525 187.0644 188.5952 189.5647 189.5874 189.8525 190.2677 190.3920 190.7063 190.7989 190.9193 190.9514 191.3113 191.5212 191.7276 192.0223 192.1530 192.2850 192.4886 192.7857 193.1757 193.3292 193.4547 193.6049 193.9819 194.2294 194.3355 194.4973 194.7529 194.9130 196.0834 196.5900 197.2752 200.3628 620.3961 621.2108 622.8555 623.0417 623.5460 624.0928 624.3024 625.1991 625.4899 625.9304 626.1354 627.2582 627.7827 628.1467 628.9297 629.1688 629.2991 629.3600 629.4726 630.0551 630.3094 630.4006 630.4274 630.7502 631.1378 631.9958 632.4506 632.7820 632.9836 633.6852 634.1660 634.2094 634.4601 634.6488 634.8858 634.9362 635.1236 635.2353 635.3464 635.4452 635.7155 635.8303 636.3848 637.1349 637.1702 637.3204 637.7732 637.9213 638.2793 638.6691 638.7487 638.8897 639.3173 639.4169 639.8410 640.2091 640.5389 640.6851 640.9303 641.9681 643.2727 643.7501 884.2782 886.7683 892.1574 892.5108 893.2953 894.0047 894.2293 894.4416 894.6205 895.1189 895.7540 895.9815 896.0770 897.4835 897.8401 898.8600 899.0362 902.6363 1192.7849 1193.3847 1193.7026 1194.5116 1194.6664 1195.3076 1196.1963 1196.4409 1196.4865 1196.9928 1197.9067 1198.6552 1200.7074 1201.2472 1202.1556</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">3.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="210">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="210">N C H C H C H H H C H H C H H H C O N C H H C H H C H H C H C O N H C H C H H H C O N H C H C H C H H H C H H C H H H C O N H C H C H H H C O N H C H H C O N H C H C H H H C O N H C H C H C H H H C H H C H H H C O N H C H H C O N H C H H C O N H C H C H H C H C H H H C H H H C O N H C H C H C H H H C H H C H H H C O N H C H C H H C H H C H H N H C N H H N H H C O N H C H C H H C H H C H H C H H N H H H O H H H C O H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="210">0.029128 -0.075322 0.104819 0.064519 0.048497 -0.179451 0.084680 0.062683 0.073169 -0.040005 0.071697 0.016610 -0.146745 0.093630 0.078457 0.021589 0.256110 -0.451750 -0.139370 -0.069341 0.046235 0.107411 -0.022284 0.077866 0.068283 -0.079585 0.053723 0.084769 0.168916 0.076700 0.200994 -0.401826 -0.183830 0.114586 0.156838 0.066532 -0.176475 0.093502 0.084860 0.033076 0.245493 -0.424952 -0.220931 0.137490 0.170753 0.073769 0.125486 0.011435 -0.215373 0.073313 0.004347 0.059662 -0.051148 0.034988 0.042715 -0.162390 0.062213 0.050944 0.054024 0.239639 -0.484641 -0.246420 0.227030 0.186929 0.055927 -0.214362 0.081423 0.067649 0.058367 0.230460 -0.441029 -0.224949 0.242001 0.050281 0.078131 0.061121 0.213935 -0.437268 -0.219236 0.227145 0.198676 0.043220 -0.181214 0.073742 0.073370 0.046376 0.203392 -0.453409 -0.256602 0.255725 0.170005 0.047209 0.114322 0.006848 -0.191145 0.055490 0.047665 0.068376 0.003591 0.015661 0.012907 -0.174874 0.054118 0.058210 0.039827 0.209679 -0.486577 -0.227279 0.258698 0.019969 0.061990 0.099631 0.278856 -0.525057 -0.171763 0.238254 0.058317 0.088674 0.062976 0.238613 -0.475229 -0.162298 0.224061 0.050689 0.001152 -0.026113 0.027769 0.054283 0.119395 0.008838 -0.171561 0.062297 0.037970 0.060569 -0.204770 0.068263 0.027201 0.043604 0.296924 -0.461971 -0.279290 0.241975 0.153239 0.052065 0.165516 -0.008027 -0.206145 0.046771 0.036767 0.057761 -0.026707 0.035947 0.029360 -0.176312 0.059305 0.064644 0.033622 0.080164 -0.330320 -0.238932 0.166871 0.231911 0.052987 -0.073396 0.040440 0.066081 -0.052158 0.056981 0.052729 -0.058349 0.074733 0.092940 -0.196536 0.243803 0.305332 -0.224963 0.208094 0.201037 -0.229095 0.195481 0.195173 0.110969 -0.383785 -0.204200 0.274890 0.230074 0.064379 -0.202306 0.068521 0.065661 -0.061054 0.065958 0.036290 -0.074196 0.052612 0.072449 -0.038862 0.095931 0.107007 -0.027654 0.244820 0.219160 0.195361 -0.243493 0.226334 0.190505 0.214212 0.152040 -0.245179 0.236656</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="210">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="210">N C H C H C H H H C H H C H H H C O N C H H C H H C H H C H C O N H C H C H H H C O N H C H C H C H H H C H H C H H H C O N H C H C H H H C O N H C H H C O N H C H C H H H C O N H C H C H C H H H C H H C H H H C O N H C H H C O N H C H H C O N H C H C H H C H C H H H C H H H C O N H C H C H C H H H C H H C H H H C O N H C H C H H C H H C H H N H C N H H N H H C O N H C H C H H C H H C H H C H H N H H H O H H H C O H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="210">0.664033 -0.049772 0.037987 -0.072887 0.022920 0.053567 0.029847 0.014583 0.018452 -0.008135 0.040245 0.001342 0.035113 0.028598 0.018527 -0.004879 -0.387750 0.120016 0.289899 -0.038269 0.007105 0.018011 0.028057 0.034937 0.033840 0.028610 0.025982 0.039890 -0.076149 0.042292 -0.391510 0.105131 0.347191 -0.036484 -0.095412 0.041837 0.039625 0.034908 0.017624 0.001665 -0.387337 0.090837 0.355169 -0.044971 -0.074596 0.041604 -0.065445 0.026008 0.014582 0.016664 -0.018742 0.009956 -0.009403 0.015745 0.022279 0.021478 0.014737 -0.002914 0.009061 -0.398942 0.114623 0.351232 -0.041733 -0.095845 0.036000 0.031129 0.025636 0.010777 0.005677 -0.392391 0.074702 0.344651 -0.042670 -0.016449 0.028421 0.027597 -0.403417 0.067418 0.349664 -0.037412 -0.096921 0.033123 0.033948 0.022732 0.016992 0.004201 -0.397756 0.070522 0.360350 -0.042308 -0.078371 0.035128 -0.069975 0.018731 0.035941 0.017000 0.008610 0.014054 -0.022160 0.014036 0.005723 0.022513 0.009230 0.009398 0.002149 -0.406887 0.100311 0.351693 -0.036940 -0.019432 0.025721 0.032424 -0.403595 0.081242 0.360142 -0.029115 -0.010228 0.034720 0.025249 -0.391456 0.074407 0.367348 -0.029315 -0.093521 0.014725 -0.000439 0.016171 0.023801 -0.088350 0.023091 0.026300 0.016275 0.005842 0.015142 0.016958 0.020801 -0.000326 0.002361 -0.413285 0.094815 0.357280 -0.046541 -0.079815 0.039789 -0.068209 0.020036 0.015010 0.009449 -0.008447 0.010631 -0.009144 0.018905 0.016332 0.021577 0.012417 0.006443 0.001360 -0.416332 0.107039 0.341316 -0.033476 -0.077844 0.043252 -0.000462 0.015325 0.029887 -0.004671 0.026444 0.008728 -0.019389 0.018866 0.016837 0.371550 -0.068101 -0.338538 0.424558 -0.005351 -0.003566 0.416867 -0.008308 -0.007406 -0.406395 0.074572 0.365111 -0.032183 -0.077540 0.041579 -0.016660 0.007326 0.028495 -0.007002 0.026184 0.007140 -0.007202 0.021607 0.034625 0.015039 0.027343 0.031510 0.610732 -0.019534 0.055416 0.034929 0.140607 0.050382 0.001865 0.035455 -0.504032 0.419957 -0.081132</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="210">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="210">N C H C H C H H H C H H C H H H C O N C H H C H H C H H C H C O N H C H C H H H C O N H C H C H C H H H C H H C H H H C O N H C H C H H H C O N H C H H C O N H C H C H H H C O N H C H C H C H H H C H H C H H H C O N H C H H C O N H C H H C O N H C H C H H C H C H H H C H H H C O N H C H C H C H H H C H H C H H H C O N H C H C H H C H H C H H N H C N H H N H H C O N H C H C H H C H H C H H C H H N H H H O H H H C O H</array>
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                     <array dataType="xsd:double" dictRef="o:za" size="210">7.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 8.0000 7.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 6.0000 8.0000 7.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 8.0000 7.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 8.0000 7.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 8.0000 7.0000 1.0000 6.0000 1.0000 1.0000 6.0000 8.0000 7.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 8.0000 7.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 8.0000 7.0000 1.0000 6.0000 1.0000 1.0000 6.0000 8.0000 7.0000 1.0000 6.0000 1.0000 1.0000 6.0000 8.0000 7.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 8.0000 7.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 8.0000 7.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 7.0000 1.0000 6.0000 7.0000 1.0000 1.0000 7.0000 1.0000 1.0000 6.0000 8.0000 7.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 7.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 6.0000 8.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="210">0.0291 -0.0753 0.1048 0.0645 0.0485 -0.1795 0.0847 0.0627 0.0732 -0.0400 0.0717 0.0166 -0.1467 0.0936 0.0785 0.0216 0.2561 -0.4517 -0.1394 -0.0693 0.0462 0.1074 -0.0223 0.0779 0.0683 -0.0796 0.0537 0.0848 0.1689 0.0767 0.2010 -0.4018 -0.1838 0.1146 0.1568 0.0665 -0.1765 0.0935 0.0849 0.0331 0.2455 -0.4250 -0.2209 0.1375 0.1708 0.0738 0.1255 0.0114 -0.2154 0.0733 0.0043 0.0597 -0.0511 0.0350 0.0427 -0.1624 0.0622 0.0509 0.0540 0.2396 -0.4846 -0.2464 0.2270 0.1869 0.0559 -0.2144 0.0814 0.0676 0.0584 0.2305 -0.4410 -0.2249 0.2420 0.0503 0.0781 0.0611 0.2139 -0.4373 -0.2192 0.2271 0.1987 0.0432 -0.1812 0.0737 0.0734 0.0464 0.2034 -0.4534 -0.2566 0.2557 0.1700 0.0472 0.1143 0.0068 -0.1911 0.0555 0.0477 0.0684 0.0036 0.0157 0.0129 -0.1749 0.0541 0.0582 0.0398 0.2097 -0.4866 -0.2273 0.2587 0.0200 0.0620 0.0996 0.2789 -0.5251 -0.1718 0.2383 0.0583 0.0887 0.0630 0.2386 -0.4752 -0.1623 0.2241 0.0507 0.0012 -0.0261 0.0278 0.0543 0.1194 0.0088 -0.1716 0.0623 0.0380 0.0606 -0.2048 0.0683 0.0272 0.0436 0.2969 -0.4620 -0.2793 0.2420 0.1532 0.0521 0.1655 -0.0080 -0.2061 0.0468 0.0368 0.0578 -0.0267 0.0359 0.0294 -0.1763 0.0593 0.0646 0.0336 0.0802 -0.3303 -0.2389 0.1669 0.2319 0.0530 -0.0734 0.0404 0.0661 -0.0522 0.0570 0.0527 -0.0583 0.0747 0.0929 -0.1965 0.2438 0.3053 -0.2250 0.2081 0.2010 -0.2291 0.1955 0.1952 0.1110 -0.3838 -0.2042 0.2749 0.2301 0.0644 -0.2023 0.0685 0.0657 -0.0611 0.0660 0.0363 -0.0742 0.0526 0.0724 -0.0389 0.0959 0.1070 -0.0277 0.2448 0.2192 0.1954 -0.2435 0.2263 0.1905 0.2142 0.1520 -0.2452 0.2367</array>
                     <array dataType="xsd:double" dictRef="o:va" size="210">3.6457 4.0076 1.0349 3.9545 1.0193 4.0175 1.0104 1.0171 1.0197 3.9573 1.0133 1.0196 3.9777 1.0096 1.0162 1.0133 4.0992 2.0200 3.2640 4.0028 1.0058 1.0020 4.0078 1.0137 1.0196 4.0355 1.0270 1.0176 3.8740 1.0371 4.2327 2.1060 3.2874 1.0567 3.8878 1.0377 3.9599 1.0191 1.0086 1.0162 4.1510 2.0754 3.2463 1.0623 3.9409 1.0390 3.9322 1.0161 3.9672 1.0130 1.0222 1.0318 3.9934 1.0209 1.0084 3.9891 1.0162 1.0303 1.0104 4.1036 2.0025 3.2655 0.9944 3.8675 1.0389 3.9768 1.0163 1.0129 1.0322 4.1932 2.0710 3.2550 0.9947 3.8934 1.0145 1.0385 4.2269 2.0730 3.2355 1.0137 3.8627 1.0406 3.9689 1.0152 1.0196 1.0493 4.2095 2.0360 3.2247 0.9883 3.9036 1.0459 3.9937 1.0505 4.0010 1.0078 1.0165 1.0186 3.9723 1.0104 1.0294 3.9775 1.0115 1.0127 1.0175 4.0503 1.9814 3.2543 0.9858 3.9851 1.0140 1.0235 4.0436 1.9501 3.2689 1.0080 3.9122 1.0094 1.0474 4.1751 2.0439 3.2478 1.0225 4.1273 1.0192 3.9827 1.0530 1.0322 3.9107 1.0085 4.0040 1.0101 1.0189 1.0320 3.9674 1.0202 1.0282 1.0058 4.0076 2.0136 3.2714 0.9882 3.8765 1.0670 3.9207 1.0332 4.0044 1.0139 1.0230 1.0240 3.9496 1.0266 1.0042 3.9757 1.0097 1.0219 1.0124 4.3566 2.1859 3.2451 1.0162 3.8291 1.0482 3.9570 1.0358 1.0262 3.9569 1.0446 1.0416 3.9151 1.0109 1.0005 3.3132 1.0321 4.2531 3.3618 1.0080 1.0079 3.3201 1.0231 1.0102 4.3915 2.1403 3.2676 0.9479 3.7690 1.0343 4.0057 1.0252 1.0366 3.8729 1.0127 1.0712 3.9551 1.0241 1.0123 3.9238 1.0056 1.0084 3.6842 1.0540 1.0025 0.9999 2.1452 0.9810 1.0453 1.0154 4.3750 2.1428 1.0318</array>
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                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="212">0.8467 0.9363 0.9195 0.9109 0.9799 0.9820 0.9538 0.9523 0.9838 0.9535 0.9778 0.9674 0.9825 0.9642 0.9610 0.9749 0.9751 0.9882 0.9735 1.6807 1.3077 0.9286 0.8755 0.9435 0.9560 0.9999 0.9733 0.9666 0.9634 0.9886 0.9754 0.9699 0.9588 0.9232 1.8305 1.2867 0.9561 0.9247 0.9535 0.9659 0.9458 0.9836 0.9868 0.9618 1.8061 1.2865 0.9408 0.8675 0.9623 0.9247 0.9619 0.9668 0.9285 0.9788 0.9816 0.9756 0.9860 0.9679 0.9779 0.9717 0.9795 0.9879 0.9848 1.6671 1.2868 0.9141 0.9058 0.9657 0.9541 0.9395 0.9846 0.9851 0.9720 1.8154 1.2986 0.9001 0.9403 0.9634 0.9654 0.9631 1.8444 1.3051 0.9025 0.9206 0.9555 0.9547 0.9569 0.9848 0.9747 0.9760 1.7825 1.3123 0.8891 0.8919 0.9736 0.9957 0.9026 0.9431 0.9672 0.9732 0.9845 0.9751 0.9835 0.9688 0.9791 0.9499 0.9823 0.9900 0.9909 1.6417 1.2923 0.8938 0.9463 0.9493 0.9856 0.9527 1.6153 1.3442 0.1150 0.8835 0.9333 0.9485 0.9625 0.9727 1.7084 1.3717 0.1330 0.8931 0.8882 0.9711 1.0156 0.9542 0.9567 0.9681 0.9518 0.9694 0.9745 0.9347 0.9798 0.9833 0.9797 0.9827 0.9919 0.9890 1.7156 1.2929 0.8974 0.8896 0.9689 0.9432 0.9413 0.9646 0.9320 0.9682 0.9779 0.9937 0.9756 0.9630 0.9809 0.9634 0.9817 0.9892 0.9905 2.0056 1.2165 0.9398 0.9058 0.9347 0.9333 0.9692 0.9815 0.9697 0.9747 0.9692 1.0029 0.9354 0.9852 0.9704 0.9120 0.8681 1.4210 1.3481 1.3267 0.9466 0.9551 0.9475 0.9577 1.9298 1.3157 0.8860 0.9124 0.9129 0.9069 0.9543 1.0294 0.9576 0.9277 0.9749 0.9953 0.9493 0.9813 0.9705 0.9813 0.9834 0.9802 0.8788 0.8723 0.9313 0.9429 2.0922 1.1741 0.9626</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="212">0 1 0 204 0 205 0 206 1 2 1 3 1 16 3 4 3 5 3 9 5 6 5 7 5 8 9 10 9 11 9 12 12 13 12 14 12 15 16 17 16 18 18 19 18 28 19 20 19 21 19 22 22 23 22 24 22 25 25 26 25 27 25 28 28 29 28 30 30 31 30 32 32 33 32 34 34 35 34 36 34 40 36 37 36 38 36 39 40 41 40 42 42 43 42 44 44 45 44 46 44 59 46 47 46 48 46 52 48 49 48 50 48 51 52 53 52 54 52 55 55 56 55 57 55 58 59 60 59 61 61 62 61 63 63 64 63 65 63 69 65 66 65 67 65 68 69 70 69 71 71 72 71 73 73 74 73 75 73 76 76 77 76 78 78 79 78 80 80 81 80 82 80 86 82 83 82 84 82 85 86 87 86 88 88 89 88 90 90 91 90 92 90 105 92 93 92 94 92 98 94 95 94 96 94 97 98 99 98 100 98 101 101 102 101 103 101 104 105 106 105 107 107 108 107 109 109 110 109 111 109 112 112 113 112 114 113 173 114 115 114 116 116 117 116 118 116 119 119 120 119 121 120 200 121 122 121 123 123 124 123 125 123 138 125 126 125 127 125 128 128 129 128 130 128 134 130 131 130 132 130 133 134 135 134 136 134 137 138 139 138 140 140 141 140 142 142 143 142 144 142 157 144 145 144 146 144 150 146 147 146 148 146 149 150 151 150 152 150 153 153 154 153 155 153 156 157 158 157 159 159 160 159 161 161 162 161 163 161 181 163 164 163 165 163 166 166 167 166 168 166 169 169 170 169 171 169 172 172 173 172 174 174 175 174 178 175 176 175 177 178 179 178 180 181 182 181 183 183 184 183 185 185 186 185 187 185 207 187 188 187 189 187 190 190 191 190 192 190 193 193 194 193 195 193 196 196 197 196 198 196 199 199 200 199 201 199 202 203 207 207 208 208 209</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.403261173</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-4548.050939179225</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">47.20066 -54.21300 -7.01234 -77.46178 57.34990 -20.11188 -13.02295 16.73045 3.70750</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">21.61958</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">54.95261</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
