<?xml version="1.0" encoding="UTF-8"?>
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<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 16</scalar>
</parameter>
<parameter dictRef="cc:hostname">
<scalar dataType="xsd:string">GINC-C0274</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">OSASU81</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">Checking optimization</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
</parameter>
<parameter dictRef="cc:run.date">
<scalar dataType="xsd:string">8-Jul-2025</scalar>
</parameter>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:program.date">
<scalar dataType="xsd:string">7-Dec-2021</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<parameter dictRef="cc:nactiveatoms">
<scalar dataType="xsd:integer">56</scalar>
</parameter>
<parameter dictRef="cc:natoms">
<scalar dataType="xsd:integer">56</scalar>
</parameter>
<parameter dictRef="cc:betae">
<scalar dataType="xsd:integer">96</scalar>
</parameter>
<parameter dictRef="cc:alphae">
<scalar dataType="xsd:integer">96</scalar>
</parameter>
<parameter dictRef="cc:basiscount">
<scalar dataType="xsd:integer">936</scalar>
</parameter>
<parameter dictRef="cc:diffuse">
<scalar dataType="xsd:string">(5D, 7F)</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">def2TZVP</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H32N4O6)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H32N4O6)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H32N4O6)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H32N4O6)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H32N4O6)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H32N4O6)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H32N4O6)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H32N4O6)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H32N4O6)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H32N4O6)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H32N4O6)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H32N4O6)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H32N4O6)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H32N4O6)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
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</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H32N4O6)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H32N4O6)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H32N4O6)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H32N4O6)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H32N4O6)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H32N4O6)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H32N4O6)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H32N4O6)]</scalar>
</parameter>
<parameter dictRef="cc:method">
<scalar dataType="xsd:string">RM06L</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">def2TZVP</scalar>
</parameter>
<parameter dictRef="g:operation">
<scalar dataType="xsd:string">FTS</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#pguess=read</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">geom=checkpoint</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">opt=(TS,calcfc,noeigen,NoFreeze)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">freq</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">m06l/Def2TZVP</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">SCRF=(Solvent=Ethanol,SMD)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">scf=xqc</scalar>
</parameter>
</parameterList>
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</property>
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</property>
<formula convention="iupac:inchi" inline="InChI=1/14C.4N.6O.32H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;11;12;18;19;20;32;33;39;40;41;54;2;6;15;36;10;31;47;52;55;56;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;30;34;35;37;38;42;43;44;45;46;48;49;50;51;53/rA:56nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0O0H0H0H0H0O0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6235,-.742,-.8318;-2.3517,-1.1307,-.6959;-2.2058,-1.3331,.6557;-3.3922,-1.06,1.2848;-1.2674,-1.6657,1.0767;-4.2872,-.6829,.3258;-3.6654,-1.1078,2.3276;-4.0797,-.4911,-1.7789;-1.2821,.3172,-1.4012;-.8153,1.1659,-1.5455;-.8868,1.882,-.33;-.0958,3.1564,-.4529;-1.9218,2.1613,-.0987;-.5363,1.2738,.5147;1.3867,3.0381,-.1398;-.163,3.5331,-1.4728;-.4714,3.9218,.2226;2.0568,4.2905,-.5949;2.0046,1.8733,-.8389;1.5915,2.8923,1.3317;1.953,4.37,-1.673;3.1068,4.2408,-.3211;1.5821,5.1374,-.1077;3.0711,1.8872,-.6317;1.8244,1.9657,-1.9059;1.5651,.9562,-.4572;1.0665,2.0089,1.6811;1.2124,3.7829,1.8242;2.6563,2.7812,1.52;-1.0381,-2.1573,-1.5703;-.1889,-2.6211,-1.7374;.8299,-1.718,-1.3508;1.9956,-2.4957,-.783;.4568,-1.0232,-.5886;1.1416,-1.1052,-2.2071;3.068,-1.6165,-.3173;2.3613,-3.2266,-1.522;1.6353,-3.0698,.0745;3.9512,-2.3321,.605;3.8105,-1.0371,-1.4273;5.0313,-1.4738,1.2082;3.3254,-2.7378,1.4039;4.4387,-3.1884,.1124;4.3941,-1.7919,-1.9753;3.1317,-.5632,-2.1326;4.4983,-.2715,-1.0717;4.4416,-.3457,1.8458;5.5859,-2.0841,1.9289;5.75,-1.1503,.4473;5.1475,.1546,2.2689;2.0342,-.714,1.0409;1.4921,-.4967,1.8312;2.167,-.2343,2.4689;-6.1571,-.1611,.5951;-6.3392,-.2476,1.767;-6.5719,.0933,-.49;</scalar>
</formula>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
<array dataType="xsd:string" dictRef="g:command" size="3">/apps/gaussian/g16c02/g16/l1.exe "/tmp/slurmtmp.1920387/Gau-3912329.inp" -scrdir="/tmp/slurmtmp.1920387/"</array>
</module>
<module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l1.end">
<array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=28</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">mem=110gb</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">chk=run.chk</array>
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p guess=read geom=checkpoint opt=(TS,calcfc,noeigen,NoFreeze) freq m0</scalar>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">1/5=1,10=4,11=1,18=20,26=3,29=2002,38=1/1,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,40=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=44,7=101,11=2,14=-4,25=1,30=1,70=32201,71=2,72=4,74=-53,116=-2,140=1/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=6,53=4/2,8</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=1,13=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7/10=1,25=1/1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/5=1,10=4,11=1,18=20,26=3/3(2)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</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=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=44,7=101,11=2,14=-2,25=1,30=1,70=32205,71=1,72=4,74=-53/1,2,3</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=2,8=3,13=1,38=5,53=4/2,8</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/5=1,11=1,18=20,26=3/3(-5)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</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">Checking optimization</scalar>
</module>
<module cmlx:templateRef="l101.redundantcoords">
<scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
</module>
<module cmlx:templateRef="l101.isotope2">
<array cmlx:templateRef="atom" dataType="xsd:integer" dictRef="x:x" size="56">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</array>
<array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="56">12 14 12 12 1 14 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 16 1 1 1 1 16 1 12 16 16</array>
<array cmlx:templateRef="atmwgt" dataType="xsd:double" dictRef="x:x" size="56">12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146</array>
<array cmlx:templateRef="nucspn" dataType="xsd:integer" dictRef="x:x" size="56">0 2 0 0 1 2 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 0 1 1 1 1 0 1 0 0 0</array>
<array cmlx:templateRef="atzeff" dataType="xsd:double" dictRef="x:x" size="56">3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 4.5500000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 3.6000000 5.6000000 5.6000000</array>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101">(Enter /apps/gaussian/g16c02/g16/l101.exe)</scalar>
</list>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.init">
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="56">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 1 2 2 2 3 3 4 4 6 9 10 11 11 11 12 12 12 15 15 15 18 18 18 19 19 19 20 20 20 30 31 32 32 32 33 33 33 36 36 36 39 39 39 40 40 40 41 41 41 47 51 52 54 54</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="56">2 6 8 3 9 30 4 5 6 7 54 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 51 41 42 43 44 45 46 47 48 49 50 52 53 55 56</array>
<array dataType="xsd:double" dictRef="cc:distance" size="56">1.3368 1.3356 1.0808 1.3745 1.9334 1.8826 1.3703 1.081 1.3649 1.0791 1.96 0.9794 1.4126 1.505 1.0967 1.0982 1.5199 1.0894 1.0877 1.4915 1.4924 1.4929 1.086 1.0862 1.0863 1.0865 1.086 1.0862 1.0854 1.086 1.0869 0.9819 1.4153 1.512 1.0968 1.0981 1.4629 1.1018 1.0931 1.4638 1.4557 1.9308 1.5058 1.0929 1.1016 1.1003 1.0876 1.0888 1.4237 1.0952 1.0955 0.9631 0.9827 0.9649 1.1891 1.1892</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
<list cmlx:templateRef="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="100">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="100">2 2 6 1 1 1 3 3 9 2 2 4 3 3 6 1 1 4 2 9 10 10 10 12 12 13 11 11 11 15 15 16 12 12 12 18 18 19 15 15 15 21 21 22 15 15 15 24 24 25 15 15 15 27 27 28 2 30 31 31 31 33 33 34 32 32 32 36 36 37 33 33 33 39 39 40 36 36 36 41 41 42 36 36 36 44 44 45 39 39 39 47 47 48 41 36 51 6 6 55</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="100">1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 9 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 30 31 32 32 32 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 47 51 52 54 54 54</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="100">6 8 8 3 9 30 9 30 30 4 5 5 6 7 7 4 54 54 10 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 31 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 51 40 51 51 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 52 53 55 56 56</array>
<array dataType="xsd:double" dictRef="cc:angle" size="100">113.4168 123.9291 122.6529 104.1109 105.754 140.8229 114.2219 107.6003 81.54 109.2839 121.363 129.351 107.4651 130.8497 121.6847 105.7231 127.221 127.0558 165.1293 106.7571 109.4125 110.9973 111.4088 107.3089 111.3481 106.2606 115.4601 109.6871 111.3259 106.257 105.2905 108.4707 108.0608 111.6007 110.1482 109.0523 108.7304 109.1919 108.7472 108.6041 108.7512 110.2425 110.2665 110.1823 107.8795 108.9718 109.0719 110.4361 109.9364 110.4874 109.2961 108.603 108.3654 110.6461 109.5654 110.3193 160.0643 105.9401 109.2296 110.4383 110.3286 109.0962 111.1638 106.5542 112.0584 110.1939 108.0946 111.6506 107.9161 106.6891 110.4258 111.7415 96.4507 111.5474 96.2191 128.5701 113.9869 107.2524 111.4265 109.2359 107.7485 106.9571 112.1638 110.4616 110.6716 107.8729 108.0571 107.4421 109.5087 108.0102 111.1341 110.8931 110.4214 106.8246 107.7412 164.6817 101.8773 105.1961 105.3265 149.4773</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="100">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="139">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="139">6 6 6 8 8 8 2 2 8 8 1 1 9 9 30 30 1 3 30 1 3 9 2 2 5 5 3 3 7 7 1 1 4 4 2 9 9 9 10 10 10 13 13 13 14 14 14 11 11 11 16 16 16 17 17 17 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 20 20 20 12 12 12 18 18 18 19 19 19 2 30 30 30 31 31 31 34 34 34 35 35 35 32 32 32 37 37 37 38 38 38 33 33 33 40 40 40 51 51 51 33 33 33 39 39 39 51 51 51 33 39 40 36 36 36 42 42 42 43 43 43 39 48 49 36</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="139">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 9 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 30 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 41 41 41 51</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="139">2 2 2 2 2 2 6 6 6 6 3 3 3 3 3 3 9 9 9 30 30 30 4 4 4 4 6 6 6 6 54 54 54 54 10 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 31 32 32 32 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 51 51 51 41 41 41 41 41 41 41 41 41 47 47 47 52</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="139">3 9 30 3 9 30 4 54 4 54 4 5 4 5 4 5 10 10 10 31 31 31 6 7 6 7 1 54 1 54 55 56 55 56 11 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 32 33 34 35 36 37 38 36 37 38 36 37 38 39 40 51 39 40 51 39 40 51 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 52 52 52 47 48 49 47 48 49 47 48 49 50 50 50 53</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="139">0.0601 -120.6346 143.3843 179.675 58.9802 -37.0009 -0.1044 179.8179 -179.7248 0.1975 0.0089 179.5333 114.8481 -65.6275 -156.6722 22.8522 72.0883 -41.7829 -147.346 -173.6644 -31.0886 81.7397 -0.0711 179.6928 -179.5459 0.218 0.1034 -179.819 -179.6867 0.3909 179.9406 -0.1272 -0.1532 179.7791 11.3257 175.7529 -66.0083 52.197 -86.3321 33.6455 153.7056 153.1529 -86.8695 33.1906 37.2595 157.2371 -82.7027 167.7431 47.849 -73.6095 45.9065 -73.9875 164.5539 -69.0449 171.0611 49.6025 -63.4023 176.6128 56.6981 58.0824 -61.9025 178.1828 177.0511 57.0662 -62.8485 176.0153 56.0908 -64.6034 56.7071 -63.2173 176.0885 -61.9734 178.1021 57.4079 59.0308 -61.768 178.3773 177.2671 56.4683 -63.3864 -63.8518 175.3494 55.4948 -45.2793 146.3083 26.3247 -91.2123 -177.9223 57.1042 -59.133 -57.1164 177.9101 61.673 60.1001 -64.8734 178.8895 161.1934 -74.0258 62.0769 -74.6414 50.1394 -173.7578 42.2987 167.0795 -56.8178 -176.0218 -54.9728 61.7671 59.0867 -179.8642 -63.1244 -76.7466 44.3025 161.0423 -68.0284 52.3497 171.2129 56.1257 176.5037 -64.633 173.7614 -65.8606 53.0027 61.8621 -49.5835 -173.5997 55.2481 176.1136 -67.0158 -64.6907 56.1748 173.0455 179.4588 -59.6757 57.195 176.5071 57.4064 -60.8043 94.2162</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="139">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
</module>
</module>
<module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
<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>
<list cmlx:templateRef="symmadaptcart">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">1056</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<list cmlx:templateRef="symmadapt">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">936</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1480</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1056</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">2320.3372419333</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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>
<scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4134 DFT=T Ex+Corr=M06L 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>
<scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4</scalar>
</module>
<module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="basis">
<scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
</list>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.localminsaddle">
<scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">saddle point</scalar>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 22 out of a maximum of 305</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="162">-0.03233 0.00014 0.00034 0.00056 0.00108 0.00167 0.00190 0.00217 0.00244 0.00256 0.00271 0.00300 0.00335 0.00387 0.00429 0.00471 0.00500 0.00576 0.00687 0.00776 0.00798 0.00939 0.01059 0.01151 0.01202 0.01321 0.01490 0.01543 0.01612 0.01898 0.02107 0.02336 0.02775 0.02954 0.03722 0.03875 0.03921 0.03973 0.04059 0.04152 0.04346 0.04454 0.04563 0.04604 0.04621 0.04638 0.04656 0.04666 0.04734 0.04794 0.04859 0.04933 0.04977 0.05042 0.05066 0.05174 0.05237 0.05295 0.06146 0.06272 0.06704 0.07259 0.07471 0.07746 0.08746 0.09932 0.09990 0.10306 0.10383 0.10447 0.11127 0.11459 0.11676 0.11849 0.12482 0.12558 0.12591 0.13370 0.13566 0.13784 0.13919 0.14405 0.14530 0.14643 0.15022 0.15181 0.15793 0.16328 0.16630 0.16927 0.17193 0.17352 0.17643 0.17863 0.18086 0.18833 0.19376 0.19443 0.19920 0.20577 0.21176 0.22496 0.22947 0.24182 0.25221 0.25385 0.25603 0.26151 0.28908 0.29269 0.29670 0.29974 0.30428 0.30937 0.31306 0.31711 0.31924 0.31969 0.32228 0.32247 0.32342 0.32413 0.32745 0.33065 0.33575 0.33726 0.33962 0.34584 0.34658 0.34894 0.35044 0.35213 0.35353 0.35420 0.35467 0.35475 0.35523 0.35535 0.35571 0.35632 0.35900 0.36483 0.36934 0.37191 0.37388 0.38132 0.38776 0.39996 0.40701 0.42673 0.43731 0.44714 0.45573 0.46028 0.47911 0.52099 0.52325 0.54610 0.76365 0.77436 0.96441 1.52084</array>
</module>
<module cmlx:templateRef="rfo">
<list cmlx:templateRef="rfo">
<scalar dataType="xsd:double" dictRef="g:lambda0">3.866698628e-14</scalar>
<scalar dataType="xsd:double" dictRef="g:lambda">0.00000000e+00</scalar>
</list>
<list cmlx:templateRef="nolinear">
<scalar dataType="xsd:string" dictRef="g:linear">Linear search</scalar>
</list>
<list cmlx:templateRef="iteration">
<array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
<array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00013817 0.00000052</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000002 0.00000000</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="295">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139</array>
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<module cmlx:templateRef="preddelta">
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<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="100">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="100">2 2 6 1 1 1 3 3 9 2 2 4 3 3 6 1 1 4 2 9 10 10 10 12 12 13 11 11 11 15 15 16 12 12 12 18 18 19 15 15 15 21 21 22 15 15 15 24 24 25 15 15 15 27 27 28 2 30 31 31 31 33 33 34 32 32 32 36 36 37 33 33 33 39 39 40 36 36 36 41 41 42 36 36 36 44 44 45 39 39 39 47 47 48 41 36 51 6 6 55</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="100">1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 9 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 30 31 32 32 32 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 47 51 52 54 54 54</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="100">6 8 8 3 9 30 9 30 30 4 5 5 6 7 7 4 54 54 10 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 31 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 51 40 51 51 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 52 53 55 56 56</array>
<array dataType="xsd:double" dictRef="cc:angle" size="100">114.0562 123.3145 122.628 103.8227 105.4395 141.6081 114.1431 107.3799 81.5883 109.0922 121.3756 129.5299 108.0544 130.2962 121.649 104.9745 127.9008 127.1247 165.5251 106.7195 109.4422 110.9989 111.4015 107.2901 111.3608 106.2408 115.4998 109.6807 111.3303 106.2442 105.2656 108.4678 108.0474 111.6165 110.152 109.0747 108.7342 109.16 108.7524 108.6062 108.7463 110.2398 110.2673 110.182 107.9002 108.9935 109.0448 110.4383 109.9199 110.4868 109.2798 108.609 108.3574 110.6747 109.564 110.3094 160.4808 105.9256 109.3833 110.4033 110.2658 109.0465 111.1565 106.5492 112.0744 110.2145 108.0699 111.6444 107.9037 106.6936 110.4304 111.778 96.5194 111.5467 96.0408 128.6247 113.9685 107.2486 111.445 109.2622 107.74 106.9437 112.1801 110.484 110.64 107.8847 108.0507 107.429 109.5076 108.0196 111.1334 110.9038 110.41 106.8182 107.7411 164.6503 101.8382 102.4609 102.7444 154.7945</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="100">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="138">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="138">6 6 6 8 8 8 2 2 8 8 1 1 9 9 30 30 1 3 30 1 3 9 2 2 5 5 3 3 7 7 1 1 4 4 2 9 9 9 10 10 10 13 13 13 14 14 14 11 11 11 16 16 16 17 17 17 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 20 20 20 12 12 12 18 18 18 19 19 19 2 30 30 30 31 31 31 34 34 34 35 35 35 32 32 32 37 37 37 38 38 38 33 33 33 40 40 40 51 51 51 33 33 33 39 39 39 51 51 51 33 39 40 36 36 36 42 42 42 43 43 43 39 48 49</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="138">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 9 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 30 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 41 41 41</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="138">2 2 2 2 2 2 6 6 6 6 3 3 3 3 3 3 9 9 9 30 30 30 4 4 4 4 6 6 6 6 54 54 54 54 10 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 31 32 32 32 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 51 51 51 41 41 41 41 41 41 41 41 41 47 47 47</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="138">3 9 30 3 9 30 4 54 4 54 4 5 4 5 4 5 10 10 10 31 31 31 6 7 6 7 1 54 1 54 55 56 55 56 11 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 32 33 34 35 36 37 38 36 37 38 36 37 38 39 40 51 39 40 51 39 40 51 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 52 52 52 47 48 49 47 48 49 47 48 49 50 50 50</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="138">0.0564 -120.271 143.7482 179.6516 59.3241 -36.6566 -0.1052 179.855 -179.7035 0.2567 0.0166 179.5135 114.267 -66.2361 -157.3195 22.1775 71.6112 -41.6808 -147.025 -173.9732 -31.0214 81.7441 -0.0801 179.6913 -179.5232 0.2481 0.109 -179.8516 -179.6861 0.3533 179.8753 -0.1859 -0.1729 179.7659 10.5961 175.5887 -66.1761 52.0007 -86.4332 33.5502 153.6054 153.0441 -86.9725 33.0827 37.1787 157.1621 -82.7827 167.774 47.8515 -73.5798 45.9296 -73.9928 164.5758 -69.0017 171.0758 49.6445 -63.3735 176.6405 56.7279 58.1355 -61.8504 178.237 177.0809 57.095 -62.8176 176.0789 56.1274 -64.5629 56.7632 -63.1883 176.1214 -61.9165 178.132 57.4417 59.2281 -61.5995 178.5589 177.4525 56.625 -63.2167 -63.6556 175.5169 55.6752 -44.4122 143.8628 23.8649 -93.6061 -177.8051 57.2023 -59.0374 -56.9785 178.0289 61.7893 60.1973 -64.7953 178.965 161.4779 -73.7121 62.5263 -74.3223 50.4877 -173.2739 42.6121 167.4221 -56.3395 -176.1814 -55.1134 61.6181 58.8768 179.9447 -63.3237 -76.9015 44.1664 160.898 -67.7887 52.6306 171.4718 56.3981 176.8175 -64.3413 173.8051 -65.7755 53.0656 62.6803 -48.7517 -172.6189 54.8653 175.7489 -67.383 -65.0752 55.8084 172.6765 179.0809 -60.0355 56.8326 176.7206 57.6024 -60.5999</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="138">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
<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="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Ethanol</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">24.852000</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.852593</scalar>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C14H32N4O6</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.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2839892 0.1098567 0.0931544</array>
</module>
</module>
<module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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<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="56">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="56">C N C C H N H H H O C C H H N H H C C C H H H H H H H H H H O C C H H N H H C C C H H H H H O H H H H O H C O O</array>
<array dataType="xsd:double" dictRef="x:charge" size="56">0.348341 -0.775696 0.007114 -0.030990 0.129237 -0.508420 0.118067 0.123695 0.366085 -0.619861 0.050814 0.038424 0.072830 0.089002 0.162709 0.102932 0.119025 -0.136812 -0.216258 -0.202210 0.126787 0.122443 0.125378 0.151973 0.143207 0.035779 0.141297 0.128793 0.127127 0.383388 -0.671132 0.137865 0.073705 0.010592 0.060991 -0.296847 0.053776 0.077469 0.011416 -0.204979 0.121961 0.081971 0.059483 0.083742 0.103406 0.100504 -0.621847 0.052980 0.058744 0.370844 0.280149 -0.700531 0.367482 0.804659 -0.570653 -0.569949</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
</module>
</module>
<list cmlx:templateRef="multipole" dictRef="cc:multipole">
<array dataType="xsd:double" dictRef="cc:dipole" size="3">29.6929 16.4737 1.2238</array>
<scalar dataType="xsd:double" dictRef="x:dipole">33.9786</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-200.4116 -107.6634 -152.2790</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.6205 14.8895 -3.3920</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-46.9603 45.7879 1.1724 7.6205 14.8895 -3.3920</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">912.3070 238.0460 23.1754 102.1465 30.7922 -9.3850 80.4147 34.1294 24.3098 -6.7202</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13289.0656 -2922.8107 -1324.1710 -39.7691 761.4166 187.3962 -102.6810 171.3689 -13.7165 -2052.6548 -1978.3488 -812.1101 37.4889 4.1818 31.7356</array>
</list>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C14H32N4O6</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="C" id="a1" x3="-3.611165" y3="-0.744267" z3="-0.835154">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a2" x3="-2.334735" y3="-1.131088" z3="-0.706696">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="-2.188843" y3="-1.33983" z3="0.643261">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="-3.379026" y3="-1.071608" z3="1.270204">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a5" x3="-1.249621" y3="-1.67276" z3="1.063246">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a6" x3="-4.280876" y3="-0.690444" z3="0.318316">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a7" x3="-3.646827" y3="-1.127281" z3="2.314847">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a8" x3="-4.062608" y3="-0.490692" z3="-1.784662">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a9" x3="-1.277643" y3="0.318155" z3="-1.397646">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a10" x3="-0.811321" y3="1.167964" z3="-1.544023">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a11" x3="-0.883171" y3="1.885637" z3="-0.329803">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a12" x3="-0.091342" y3="3.159611" z3="-0.453177">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a13" x3="-1.918157" y3="2.165874" z3="-0.099444">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a14" x3="-0.533917" y3="1.27841" z3="0.516049">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a15" x3="1.390808" y3="3.040923" z3="-0.137791">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a16" x3="-0.156708" y3="3.535167" z3="-1.473665">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a17" x3="-0.467304" y3="3.92609" z3="0.220874">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a18" x3="2.061979" y3="4.293161" z3="-0.591599">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a19" x3="2.009417" y3="1.876026" z3="-0.83604">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a20" x3="1.593181" y3="2.894858" z3="1.334046">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a21" x3="1.959504" y3="4.373081" z3="-1.669841">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a22" x3="3.111551" y3="4.243043" z3="-0.316554">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a23" x3="1.58701" y3="5.140127" z3="-0.104701">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a24" x3="3.075341" y3="1.888422" z3="-0.62576">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a25" x3="1.832261" y3="1.969422" z3="-1.90342">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a26" x3="1.567544" y3="0.959422" z3="-0.456223">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a27" x3="1.06755" y3="2.01143" z3="1.682441">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a29" x3="2.657596" y3="2.783589" z3="1.524019">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a30" x3="-1.025916" y3="-2.144693" z3="-1.580033">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a31" x3="-0.176846" y3="-2.60739" z3="-1.756791">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a32" x3="0.843219" y3="-1.709577" z3="-1.362113">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a33" x3="2.002994" y3="-2.491474" z3="-0.787611">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a34" x3="0.467724" y3="-1.014507" z3="-0.601439">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a35" x3="1.162755" y3="-1.096564" z3="-2.215389">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a36" x3="3.075301" y3="-1.615991" z3="-0.314455">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a37" x3="2.371096" y3="-3.223001" z3="-1.524727">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a38" x3="1.635432" y3="-3.065025" z3="0.067271">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a39" x3="3.951431" y3="-2.335784" z3="0.611294">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a40" x3="3.825469" y3="-1.036325" z3="-1.419074">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a41" x3="5.031825" y3="-1.482079" z3="1.220724">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a42" x3="3.320288" y3="-2.740173" z3="1.406669">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a44" x3="4.409821" y3="-1.791569" z3="-1.965708">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</atom>
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</property>
</atom>
<atom elementType="O" id="a47" x3="4.443473" y3="-0.351748" z3="1.855585">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a48" x3="5.580013" y3="-2.094947" z3="1.944092">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a49" x3="5.755878" y3="-1.161379" z3="0.463731">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</atom>
<atom elementType="H" id="a51" x3="2.038333" y3="-0.712428" z3="1.040133">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</atom>
<atom elementType="H" id="a53" x3="2.168601" y3="-0.23503" z3="2.469086">
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</property>
</atom>
<atom elementType="C" id="a54" x3="-6.245456" y3="-0.153276" z3="0.608238">
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</property>
</atom>
<atom elementType="O" id="a55" x3="-6.377672" y3="-0.259776" z3="1.776376">
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</property>
</atom>
<atom elementType="O" id="a56" x3="-6.618761" y3="0.092598" z3="-0.48429">
<property dictRef="g:atomicType">
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</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C14H32N4O6"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">320.1729999999999</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/14C.4N.6O.32H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;11;12;18;19;20;32;33;39;40;41;54;2;6;15;36;10;31;47;52;55;56;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;30;34;35;37;38;42;43;44;45;46;48;49;50;51;53/rA:56nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0O0H0H0H0H0O0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6112,-.7443,-.8352;-2.3347,-1.1311,-.7067;-2.1888,-1.3398,.6433;-3.379,-1.0716,1.2702;-1.2496,-1.6728,1.0632;-4.2809,-.6904,.3183;-3.6468,-1.1273,2.3148;-4.0626,-.4907,-1.7847;-1.2776,.3182,-1.3976;-.8113,1.168,-1.544;-.8832,1.8856,-.3298;-.0913,3.1596,-.4532;-1.9182,2.1659,-.0994;-.5339,1.2784,.516;1.3908,3.0409,-.1378;-.1567,3.5352,-1.4737;-.4673,3.9261,.2209;2.062,4.2932,-.5916;2.0094,1.876,-.836;1.5932,2.8949,1.334;1.9595,4.3731,-1.6698;3.1116,4.243,-.3166;1.587,5.1401,-.1047;3.0753,1.8884,-.6258;1.8323,1.9694,-1.9034;1.5675,.9594,-.4562;1.0675,2.0114,1.6824;1.2133,3.7854,1.8261;2.6576,2.7836,1.524;-1.0259,-2.1447,-1.58;-.1768,-2.6074,-1.7568;.8432,-1.7096,-1.3621;2.003,-2.4915,-.7876;.4677,-1.0145,-.6014;1.1628,-1.0966,-2.2154;3.0753,-1.616,-.3145;2.3711,-3.223,-1.5247;1.6354,-3.065,.0673;3.9514,-2.3358,.6113;3.8255,-1.0363,-1.4191;5.0318,-1.4821,1.2207;3.3203,-2.7402,1.4067;4.4382,-3.1933,.1202;4.4098,-1.7916,-1.9657;3.1519,-.5587,-2.1269;4.5136,-.2736,-1.058;4.4435,-.3517,1.8556;5.58,-2.0949,1.9441;5.7559,-1.1614,.4637;5.1493,.1456,2.2823;2.0383,-.7124,1.0401;1.4946,-.4944,1.8292;2.1686,-.235,2.4691;-6.2455,-.1533,.6082;-6.3777,-.2598,1.7764;-6.6188,.0926,-.4843;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2834526 0.1090972 0.0926284</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C14H32N4O6</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="C" id="a1" x3="-3.608471" y3="-0.739223" z3="-0.83969">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a2" x3="-2.331882" y3="-1.12751" z3="-0.716566">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="-2.18265" y3="-1.342211" z3="0.6321">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="-3.371085" y3="-1.075727" z3="1.263072">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a5" x3="-1.242648" y3="-1.677866" z3="1.0482">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a6" x3="-4.275889" y3="-0.689644" z3="0.315599">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a7" x3="-3.635881" y3="-1.135887" z3="2.30827">
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</property>
</atom>
<atom elementType="H" id="a8" x3="-4.062136" y3="-0.481148" z3="-1.787019">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a9" x3="-1.275247" y3="0.323817" z3="-1.404154">
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</property>
</atom>
<atom elementType="O" id="a10" x3="-0.80851" y3="1.173835" z3="-1.548266">
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</property>
</atom>
<atom elementType="C" id="a11" x3="-0.88027" y3="1.88841" z3="-0.332207">
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</property>
</atom>
<atom elementType="C" id="a12" x3="-0.087768" y3="3.162316" z3="-0.452145">
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
<atom elementType="O" id="a56" x3="-6.625687" y3="0.093901" z3="-0.473052">
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</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C14H32N4O6"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">320.1729999999999</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/14C.4N.6O.32H">
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</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2828366 0.1091555 0.0926939</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C14H32N4O6</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>
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</property>
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</atom>
</atomArray>
<bondArray/>
<formula concise="C14H32N4O6"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">320.1729999999999</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/14C.4N.6O.32H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;11;12;18;19;20;32;33;39;40;41;54;2;6;15;36;10;31;47;52;55;56;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;30;34;35;37;38;42;43;44;45;46;48;49;50;51;53/rA:56nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0O0H0H0H0H0O0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6538,-.7833,-.8004;-2.3761,-1.1288,-.5895;-2.2899,-1.2494,.7762;-3.5147,-.9736,1.3291;-1.3638,-1.5282,1.2597;-4.3792,-.6762,.3149;-3.8303,-.9714,2.3619;-4.0641,-.603,-1.7847;-1.2852,.2658,-1.3031;-.8128,1.1077,-1.4782;-.878,1.8649,-.2884;-.0852,3.1331,-.456;-1.9115,2.1543,-.0623;-.5249,1.2856,.5755;1.3991,3.018,-.1512;-.1593,3.4799,-1.486;-.4527,3.919,.2001;2.0707,4.2556,-.6427;2.0072,1.834,-.8267;1.6142,2.9087,1.322;1.9609,4.3071,-1.722;3.1221,4.2095,-.3738;1.6018,5.1167,-.1752;3.0757,1.8514,-.6307;1.8164,1.9014,-1.8936;1.5691,.9277,-.4183;1.0748,2.0467,1.7007;1.2563,3.8195,1.7929;2.6781,2.7816,1.5047;-1.0528,-2.2109,-1.3634;-.2041,-2.6925,-1.4823;.8133,-1.7608,-1.1702;2.0434,-2.5135,-.7173;.485,-1.0881,-.3672;1.0359,-1.1253,-2.0383;3.1312,-1.6104,-.3401;2.3594,-3.2262,-1.4956;1.7777,-3.1067,.1611;4.0946,-2.2995,.5202;3.7772,-1.033,-1.51;5.1905,-1.4113,1.0456;3.5368,-2.7165,1.3625;4.5681,-3.1453,-.0032;4.3455,-1.7823,-2.0811;3.0355,-.5986,-2.1764;4.4628,-.2381,-1.2203;4.6159,-.314,1.7473;5.8235,-2.0105,1.7086;5.8321,-1.0527,.2331;5.3358,.1994,2.1291;2.1908,-.6969,1.0685;1.6387,-.4703,1.8501;2.2938,-.1496,2.4809;-6.3629,-.1459,.477;-6.5547,-.1964,1.6403;-6.6803,.042,-.644;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2922619 0.1058476 0.0898888</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C14H32N4O6</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="C" id="a1" x3="-3.62246" y3="-0.73671" z3="-0.830331">
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<bondArray/>
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</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2850102 0.1080646 0.0917073</array>
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<module cmlx:templateRef="l202.orient">
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</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2778793 0.1110969 0.0942809</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C14H32N4O6</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="C" id="a1" x3="-3.602637" y3="-0.780771" z3="-0.827057">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a2" x3="-2.326839" y3="-1.165087" z3="-0.683941">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</atom>
<atom elementType="C" id="a4" x3="-3.377773" y3="-1.04993" z3="1.28672">
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</atom>
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</atom>
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</atom>
</atomArray>
<bondArray/>
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<property dictRef="cml:molmass">
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</property>
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</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2838855 0.1089928 0.0925559</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C14H32N4O6</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
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<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>
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</module>
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
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</atomArray>
<bondArray/>
<formula concise="C14H32N4O6"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">320.1729999999999</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/14C.4N.6O.32H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;11;12;18;19;20;32;33;39;40;41;54;2;6;15;36;10;31;47;52;55;56;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;30;34;35;37;38;42;43;44;45;46;48;49;50;51;53/rA:56nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0O0H0H0H0H0O0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6283,-.704,-.8358;-2.3477,-1.0738,-.6972;-2.2141,-1.2913,.6529;-3.4148,-1.0446,1.2685;-1.2753,-1.6155,1.0808;-4.3122,-.6684,.3102;-3.6929,-1.1127,2.3098;-4.0736,-.4499,-1.7883;-1.2848,.3577,-1.3826;-.7901,1.1929,-1.5255;-.857,1.9177,-.3157;-.0463,3.1794,-.4415;-1.8888,2.2145,-.0918;-.5209,1.3102,.5354;1.434,3.0384,-.1267;-.1066,3.5542,-1.4625;-.4101,3.9524,.2318;2.1237,4.2813,-.5783;2.0346,1.8658,-.8281;1.6349,2.8865,1.3448;2.0205,4.3658,-1.6561;3.1729,4.2141,-.3054;1.663,5.1343,-.0883;3.1006,1.8617,-.6182;1.8585,1.9649,-1.8951;1.5783,.9552,-.4507;1.0961,2.0108,1.6921;1.2688,3.7818,1.8387;2.6976,2.7587,1.5339;-1.0536,-2.1319,-1.5536;-.2087,-2.6078,-1.7119;.8184,-1.7115,-1.3323;1.9841,-2.5009,-.7808;.4571,-1.0186,-.5631;1.1253,-1.096,-2.1886;3.0706,-1.6341,-.3243;2.3345,-3.2319,-1.527;1.628,-3.0753,.0784;3.9574,-2.363,.5842;3.806,-1.059,-1.4415;5.0515,-1.5176,1.1799;3.3369,-2.767,1.3881;4.4313,-3.221,.0815;4.3777,-1.8179,-1.9964;3.1231,-.5795,-2.1392;4.5038,-.2992,-1.0928;4.4776,-.3936,1.8385;5.6138,-2.1386,1.8853;5.7598,-1.19,.411;5.1923,.0968,2.2585;2.0697,-.7233,1.0515;1.5105,-.5089,1.8308;2.1678,-.2431,2.4849;-6.3018,-.1619,.5876;-6.4344,-.2784,1.7543;-6.6641,.081,-.5089;</scalar>
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</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2843097 0.1080283 0.0916790</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C14H32N4O6</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
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<scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
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<scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
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</module>
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
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</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C14H32N4O6"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">320.1729999999999</scalar>
</property>
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</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2836488 0.1087721 0.0923642</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C14H32N4O6</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="C" id="a1" x3="-3.610238" y3="-0.740752" z3="-0.838831">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a2" x3="-2.333309" y3="-1.126983" z3="-0.712247">
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
<atom elementType="N" id="a6" x3="-4.279916" y3="-0.68795" z3="0.314996">
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</atom>
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</atom>
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</atom>
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</property>
</atom>
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</property>
</atom>
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</atom>
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</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C14H32N4O6"/>
<property dictRef="cml:molmass">
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</property>
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</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2831814 0.1089832 0.0925445</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C14H32N4O6</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="C" id="a1" x3="-3.609486" y3="-0.740013" z3="-0.839002">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a2" x3="-2.33272" y3="-1.127012" z3="-0.713352">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="-2.185262" y3="-1.338873" z3="0.635957">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="-3.374881" y3="-1.072101" z3="1.264621">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a5" x3="-1.245523" y3="-1.672682" z3="1.054127">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a6" x3="-4.278749" y3="-0.688659" z3="0.315139">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a7" x3="-3.641045" y3="-1.130401" z3="2.309589">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a8" x3="-4.062073" y3="-0.484219" z3="-1.787484">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a9" x3="-1.274827" y3="0.322628" z3="-1.400989">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a10" x3="-0.80813" y3="1.172562" z3="-1.545956">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a11" x3="-0.879368" y3="1.888067" z3="-0.330436">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a12" x3="-0.086863" y3="3.16184" z3="-0.451624">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a13" x3="-1.914159" y3="2.168528" z3="-0.099424">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a15" x3="1.395308" y3="3.04202" z3="-0.136673">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a16" x3="-0.152207" y3="3.539187" z3="-1.471456">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a17" x3="-0.462371" y3="3.927346" z3="0.223781">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a18" x3="2.066849" y3="4.294629" z3="-0.588916">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a19" x3="2.013352" y3="1.877771" z3="-0.836442">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a20" x3="1.597934" y3="2.893843" z3="1.33491">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</atom>
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</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
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</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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<property dictRef="g:atomicType">
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</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a48" x3="5.569424" y3="-2.103155" z3="1.953728">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a49" x3="5.753282" y3="-1.17089" z3="0.473535">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a50" x3="5.143601" y3="0.139004" z3="2.288715">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a51" x3="2.034011" y3="-0.713907" z3="1.039436">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a52" x3="1.489864" y3="-0.495228" z3="1.828029">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a53" x3="2.16402" y3="-0.238774" z3="2.469004">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a54" x3="-6.258129" y3="-0.153017" z3="0.61518">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a55" x3="-6.377736" y3="-0.264145" z3="1.783735">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a56" x3="-6.629885" y3="0.091989" z3="-0.477595">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C14H32N4O6"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">320.1729999999999</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/14C.4N.6O.32H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;11;12;18;19;20;32;33;39;40;41;54;2;6;15;36;10;31;47;52;55;56;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;30;34;35;37;38;42;43;44;45;46;48;49;50;51;53/rA:56nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0O0H0H0H0H0O0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6095,-.74,-.839;-2.3327,-1.127,-.7134;-2.1853,-1.3389,.636;-3.3749,-1.0721,1.2646;-1.2455,-1.6727,1.0541;-4.2787,-.6887,.3151;-3.641,-1.1304,2.3096;-4.0621,-.4842,-1.7875;-1.2748,.3226,-1.401;-.8081,1.1726,-1.546;-.8794,1.8881,-.3304;-.0869,3.1618,-.4516;-1.9142,2.1685,-.0994;-.5304,1.2791,.5143;1.3953,3.042,-.1367;-.1522,3.5392,-1.4715;-.4624,3.9273,.2238;2.0668,4.2946,-.5889;2.0134,1.8778,-.8364;1.5979,2.8938,1.3349;1.9641,4.3761,-1.667;3.1165,4.2437,-.3142;1.5923,5.1411,-.1007;3.0793,1.8893,-.6261;1.8363,1.9726,-1.9037;1.571,.9609,-.4578;1.0728,2.0096,1.682;1.2178,3.7835,1.8283;2.6624,2.7828,1.5246;-1.0247,-2.1397,-1.5891;-.176,-2.6027,-1.767;.845,-1.7073,-1.3691;2.0011,-2.4915,-.7903;.4686,-1.0111,-.61;1.1688,-1.0954,-2.2216;3.0734,-1.6183,-.3131;2.3704,-3.2238,-1.5261;1.6291,-3.0643,.0632;3.9451,-2.3404,.6151;3.8283,-1.0392,-1.4147;5.0256,-1.4892,1.228;3.3106,-2.7437,1.4084;4.4315,-3.1988,.1252;4.4126,-1.7951,-1.9604;3.1581,-.5591,-2.1241;4.517,-.2785,-1.0505;4.4379,-.3569,1.86;5.5694,-2.1032,1.9537;5.7533,-1.1709,.4735;5.1436,.139,2.2887;2.034,-.7139,1.0394;1.4899,-.4952,1.828;2.164,-.2388,2.469;-6.2581,-.153,.6152;-6.3777,-.2641,1.7837;-6.6299,.092,-.4776;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2830435 0.1090291 0.0925908</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C14H32N4O6</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="C" id="a1" x3="-3.606612" y3="-0.74262" z3="-0.840742">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a2" x3="-2.330062" y3="-1.131634" z3="-0.719184">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="-2.179336" y3="-1.346223" z3="0.629315">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="-3.366921" y3="-1.078976" z3="1.261629">
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</property>
</atom>
<atom elementType="H" id="a5" x3="-1.238988" y3="-1.682271" z3="1.044335">
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</property>
</atom>
<atom elementType="N" id="a6" x3="-4.272774" y3="-0.692537" z3="0.315263">
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</atom>
<atom elementType="H" id="a7" x3="-3.630414" y3="-1.138888" z3="2.307184">
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</property>
</atom>
<atom elementType="H" id="a8" x3="-4.061311" y3="-0.484353" z3="-1.787543">
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</property>
</atom>
<atom elementType="H" id="a9" x3="-1.275322" y3="0.321979" z3="-1.406852">
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</atom>
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</atom>
<atom elementType="C" id="a11" x3="-0.882433" y3="1.886338" z3="-0.333812">
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</atom>
<atom elementType="C" id="a12" x3="-0.091438" y3="3.161263" z3="-0.452871">
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</atom>
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</atom>
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</atom>
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</property>
</atom>
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</atom>
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</atom>
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</atom>
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</atom>
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</atomArray>
<bondArray/>
<formula concise="C14H32N4O6"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">320.1729999999999</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/14C.4N.6O.32H">
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</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2826935 0.1092248 0.0927549</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
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<scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
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<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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<formula concise="C14H32N4O6"/>
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<scalar units="unit:dalton">320.1729999999999</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/14C.4N.6O.32H">
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</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2788223 0.1118499 0.0949608</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C14H32N4O6</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="C" id="a1" x3="-3.603725" y3="-0.754509" z3="-0.840185">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a2" x3="-2.328028" y3="-1.146192" z3="-0.718295">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="-2.175941" y3="-1.354167" z3="0.631044">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="-3.361971" y3="-1.08063" z3="1.263616">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a5" x3="-1.23594" y3="-1.690635" z3="1.046427">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a6" x3="-4.268126" y3="-0.696732" z3="0.316493">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</atom>
</atomArray>
<bondArray/>
<formula concise="C14H32N4O6"/>
<property dictRef="cml:molmass">
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</property>
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</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2827421 0.1093751 0.0928957</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C14H32N4O6</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="C" id="a1" x3="-3.609601" y3="-0.723306" z3="-0.846132">
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</property>
</atom>
<atom elementType="N" id="a2" x3="-2.332023" y3="-1.110975" z3="-0.731474">
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</property>
</atom>
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</property>
</atom>
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</atom>
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</atom>
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</atom>
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</property>
</atom>
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</atom>
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</atom>
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</atom>
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</atomArray>
<bondArray/>
<formula concise="C14H32N4O6"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">320.1729999999999</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/14C.4N.6O.32H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;11;12;18;19;20;32;33;39;40;41;54;2;6;15;36;10;31;47;52;55;56;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;30;34;35;37;38;42;43;44;45;46;48;49;50;51;53/rA:56nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0O0H0H0H0H0O0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6096,-.7233,-.8461;-2.332,-1.111,-.7315;-2.1785,-1.3409,.6143;-3.3655,-1.0835,1.2518;-1.2366,-1.6794,1.0239;-4.2738,-.688,.3116;-3.6269,-1.1559,2.297;-4.0665,-.4545,-1.789;-1.2695,.3331,-1.4103;-.8039,1.1845,-1.5522;-.8764,1.8948,-.3337;-.0822,3.1681,-.4482;-1.9114,2.1751,-.1031;-.5296,1.2818,.509;1.3993,3.045,-.1312;-.1453,3.5495,-1.4667;-.4579,3.9314,.2295;2.0736,4.2977,-.579;2.0165,1.8814,-.8329;1.5993,2.8926,1.3403;1.9726,4.3822,-1.6571;3.1228,4.2444,-.3029;1.5997,5.1436,-.0893;3.082,1.89,-.6202;1.8421,1.9796,-1.9003;1.5712,.9645,-.4579;1.0719,2.0084,1.6841;1.2199,3.7816,1.8354;2.6633,2.7792,1.5315;-1.0251,-2.1287,-1.6128;-.1775,-2.5968,-1.7806;.8442,-1.7036,-1.379;1.995,-2.4914,-.7947;.4664,-1.0063,-.6217;1.1733,-1.0931,-2.2303;3.0678,-1.622,-.3119;2.3655,-3.2249,-1.5286;1.6167,-3.0629,.057;3.9339,-2.3483,.6183;3.8288,-1.043,-1.4095;5.0144,-1.5013,1.2368;3.2952,-2.7511,1.4084;4.4196,-3.2074,.1287;4.4135,-1.7995,-1.9539;3.1628,-.56,-2.1208;4.5178,-.2847,-1.041;4.4273,-.3685,1.8685;5.5538,-2.1179,1.9635;5.7458,-1.1836,.4856;5.1325,.125,2.3006;2.0286,-.7165,1.0397;1.4758,-.4993,1.8227;2.1423,-.2424,2.4714;-6.2521,-.1583,.6292;-6.3648,-.2837,1.797;-6.6305,.0996,-.4583;</scalar>
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</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2822494 0.1092269 0.0927247</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C14H32N4O6</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
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<scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
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<scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
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</module>
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
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</property>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
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</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</atom>
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</atom>
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</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C14H32N4O6"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">320.1729999999999</scalar>
</property>
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</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2824122 0.1094703 0.0929673</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C14H32N4O6</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="C" id="a1" x3="-3.602191" y3="-0.742875" z3="-0.843211">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a2" x3="-2.326193" y3="-1.135199" z3="-0.726615">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="-2.172088" y3="-1.354541" z3="0.62074">
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</property>
</atom>
<atom elementType="C" id="a4" x3="-3.35721" y3="-1.086615" z3="1.257362">
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</property>
</atom>
<atom elementType="H" id="a5" x3="-1.231324" y3="-1.694079" z3="1.031946">
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</property>
</atom>
<atom elementType="N" id="a6" x3="-4.264895" y3="-0.694994" z3="0.314895">
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</atom>
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</atom>
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</atom>
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</atom>
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</property>
</atom>
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</property>
</atom>
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</atom>
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</atom>
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</property>
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</property>
</atom>
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</property>
</atom>
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</atom>
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</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C14H32N4O6"/>
<property dictRef="cml:molmass">
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</property>
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</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2821747 0.1095084 0.0929929</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C14H32N4O6</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="C" id="a1" x3="-3.602393" y3="-0.744447" z3="-0.843514">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a2" x3="-2.326328" y3="-1.13665" z3="-0.727241">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="-2.171583" y3="-1.355123" z3="0.620174">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="-3.356428" y3="-1.086859" z3="1.257174">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a5" x3="-1.230595" y3="-1.69432" z3="1.031159">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a6" x3="-4.264567" y3="-0.695882" z3="0.314874">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a7" x3="-3.616536" y3="-1.148881" z3="2.303452">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a8" x3="-4.059647" y3="-0.482496" z3="-1.788071">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a9" x3="-1.273887" y3="0.320542" z3="-1.414362">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a10" x3="-0.809842" y3="1.1723" z3="-1.556032">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a11" x3="-0.884254" y3="1.883231" z3="-0.337911">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a12" x3="-0.095374" y3="3.159749" z3="-0.453881">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a13" x3="-1.920044" y3="2.159923" z3="-0.106956">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a14" x3="-0.534404" y3="1.272093" z3="0.504866">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a15" x3="1.386725" y3="3.043887" z3="-0.13696">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a16" x3="-0.160356" y3="3.539978" z3="-1.472669">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a17" x3="-0.474347" y3="3.922015" z3="0.223232">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a18" x3="2.054738" y3="4.299844" z3="-0.585081">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a19" x3="2.009699" y3="1.883322" z3="-0.838351">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a20" x3="1.587645" y3="2.892688" z3="1.334524">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
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</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</atom>
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</atom>
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</property>
</atom>
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</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a39" x3="3.933544" y3="-2.337016" z3="0.627232">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
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</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a46" x3="4.521227" y3="-0.276313" z3="-1.032226">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a47" x3="4.416737" y3="-0.351188" z3="1.87213">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a48" x3="5.545135" y3="-2.098608" z3="1.981202">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a49" x3="5.744568" y3="-1.170168" z3="0.500643">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a50" x3="5.119002" y3="0.145862" z3="2.305078">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a51" x3="2.019173" y3="-0.712469" z3="1.037515">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a52" x3="1.469536" y3="-0.495115" z3="1.822593">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a53" x3="2.139191" y3="-0.237967" z3="2.468015">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a54" x3="-6.238869" y3="-0.150335" z3="0.630574">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a55" x3="-6.351852" y3="-0.268261" z3="1.799125">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a56" x3="-6.615896" y3="0.104036" z3="-0.458248">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C14H32N4O6"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">320.1729999999999</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/14C.4N.6O.32H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;11;12;18;19;20;32;33;39;40;41;54;2;6;15;36;10;31;47;52;55;56;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;30;34;35;37;38;42;43;44;45;46;48;49;50;51;53/rA:56nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0O0H0H0H0H0O0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6024,-.7444,-.8435;-2.3263,-1.1366,-.7272;-2.1716,-1.3551,.6202;-3.3564,-1.0869,1.2572;-1.2306,-1.6943,1.0312;-4.2646,-.6959,.3149;-3.6165,-1.1489,2.3035;-4.0596,-.4825,-1.7881;-1.2739,.3205,-1.4144;-.8098,1.1723,-1.556;-.8843,1.8832,-.3379;-.0954,3.1597,-.4539;-1.92,2.1599,-.107;-.5344,1.2721,.5049;1.3867,3.0439,-.137;-.1604,3.54,-1.4727;-.4743,3.922,.2232;2.0547,4.2998,-.5851;2.0097,1.8833,-.8384;1.5876,2.8927,1.3345;1.9534,4.3836,-1.6631;3.1041,4.2518,-.3089;1.5766,5.1435,-.0955;3.0754,1.8982,-.6269;1.8335,1.9794,-1.9057;1.5704,.9641,-.4618;1.0658,2.0051,1.6783;1.203,3.7794,1.8297;2.6523,2.7858,1.5255;-1.0166,-2.1393,-1.6111;-.1666,-2.5986,-1.7922;.852,-1.7039,-1.3865;2.0018,-2.4881,-.7951;.4695,-1.0057,-.6325;1.1843,-1.0944,-2.2373;3.0699,-1.615,-.3084;2.378,-3.2219,-1.5259;1.6208,-3.0592,.0556;3.9335,-2.337,.6272;3.8344,-1.0354,-1.4032;5.0091,-1.4858,1.2487;3.2923,-2.7398,1.4153;4.4238,-3.1959,.1419;4.4222,-1.7914,-1.9452;3.1708,-.5534,-2.1173;4.5212,-.2763,-1.0322;4.4167,-.3512,1.8721;5.5451,-2.0986,1.9812;5.7446,-1.1702,.5006;5.119,.1459,2.3051;2.0192,-.7125,1.0375;1.4695,-.4951,1.8226;2.1392,-.238,2.468;-6.2389,-.1503,.6306;-6.3519,-.2683,1.7991;-6.6159,.104,-.4582;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2822349 0.1095223 0.0930083</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C14H32N4O6</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="C" id="a1" x3="-3.601446" y3="-0.745095" z3="-0.844012">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a2" x3="-2.32537" y3="-1.137573" z3="-0.728812">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="-2.169689" y3="-1.356602" z3="0.618401">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="-3.354021" y3="-1.088373" z3="1.256367">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a5" x3="-1.228456" y3="-1.696112" z3="1.028568">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a6" x3="-4.262775" y3="-0.696874" z3="0.314878">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a7" x3="-3.61338" y3="-1.150754" z3="2.302809">
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</property>
</atom>
<atom elementType="H" id="a8" x3="-4.059333" y3="-0.482679" z3="-1.788133">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a9" x3="-1.273854" y3="0.320577" z3="-1.416088">
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</atom>
<atom elementType="O" id="a10" x3="-0.809946" y3="1.17247" z3="-1.557271">
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</property>
</atom>
<atom elementType="C" id="a11" x3="-0.884779" y3="1.882827" z3="-0.33883">
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</atom>
<atom elementType="C" id="a12" x3="-0.096269" y3="3.159638" z3="-0.45409">
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</atom>
<atom elementType="H" id="a13" x3="-1.92069" y3="2.159114" z3="-0.107944">
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<scalar dataType="xsd:integer">0</scalar>
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</atom>
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</property>
</atom>
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</property>
</atom>
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</atom>
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</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</atom>
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</atom>
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</atom>
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</property>
</atom>
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<bondArray/>
<formula concise="C14H32N4O6"/>
<property dictRef="cml:molmass">
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</property>
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</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2821288 0.1095875 0.0930627</array>
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</module>
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<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
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<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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<formula concise="C14H32N4O6"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">320.1729999999999</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/14C.4N.6O.32H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;11;12;18;19;20;32;33;39;40;41;54;2;6;15;36;10;31;47;52;55;56;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;30;34;35;37;38;42;43;44;45;46;48;49;50;51;53/rA:56nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0O0H0H0H0H0O0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5979,-.7475,-.8459;-2.322,-1.1417,-.7348;-2.1629,-1.3629,.6116;-3.3451,-1.0942,1.2533;-1.221,-1.7042,1.0187;-4.256,-.7002,.3149;-3.6017,-1.1578,2.3003;-4.0581,-.483,-1.7884;-1.2734,.32,-1.4223;-.8105,1.1726,-1.5619;-.8867,1.8808,-.3422;-.0998,3.1588,-.455;-1.923,2.1554,-.1113;-.5364,1.2683,.4994;1.3823,3.0451,-.1372;-.1647,3.541,-1.4731;-.4807,3.9191,.2233;2.0481,4.3033,-.5823;2.008,1.8871,-.8402;1.5824,2.8913,1.3341;1.9473,4.3891,-1.6603;3.0974,4.2567,-.3056;1.568,5.1449,-.0912;3.0735,1.9037,-.6282;1.8321,1.9844,-1.9074;1.5705,.9663,-.4653;1.0632,2.0013,1.6754;1.1946,3.7758,1.831;2.6473,2.7875,1.5257;-1.0121,-2.1387,-1.6237;-.1613,-2.5956,-1.8078;.8562,-1.7018,-1.3973;2.0018,-2.4863,-.798;.4703,-1.0021,-.6465;1.1939,-1.094,-2.2471;3.0675,-1.6136,-.3056;2.3819,-3.2212,-1.5258;1.615,-3.0563,.0509;3.9256,-2.3358,.635;3.8383,-1.0344,-1.3961;4.9982,-1.4847,1.2619;3.2799,-2.738,1.4197;4.4181,-3.1951,.1527;4.4274,-1.7909,-1.936;3.1792,-.5502,-2.1129;4.5247,-.277,-1.0208;4.4031,-.3481,1.8791;5.5287,-2.0967,1.9991;5.739,-1.1714,.5181;5.1032,.1495,2.3148;2.0101,-.7115,1.0359;1.4562,-.4948,1.8181;2.1222,-.2373,2.4671;-6.2273,-.1492,.6392;-6.3367,-.2707,1.8078;-6.6073,.1102,-.4474;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2817382 0.1098298 0.0932658</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C14H32N4O6</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="C" id="a1" x3="-3.599053" y3="-0.746498" z3="-0.845271">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a2" x3="-2.323147" y3="-1.140325" z3="-0.732788">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="-2.165282" y3="-1.36102" z3="0.613894">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="-3.348213" y3="-1.09237" z3="1.254278">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a5" x3="-1.223635" y3="-1.701875" z3="1.021994">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a6" x3="-4.258274" y3="-0.698948" z3="0.314859">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a7" x3="-3.605756" y3="-1.155668" z3="2.301115">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a8" x3="-4.05835" y3="-0.482509" z3="-1.788269">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a9" x3="-1.273234" y3="0.319934" z3="-1.419959">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a10" x3="-0.810365" y3="1.17249" z3="-1.560243">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
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</property>
</atom>
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</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</atom>
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</atom>
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</property>
</atom>
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</property>
</atom>
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</atom>
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</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C14H32N4O6"/>
<property dictRef="cml:molmass">
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</property>
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</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2818729 0.1097473 0.0931961</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C14H32N4O6</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="C" id="a1" x3="-3.598752" y3="-0.746639" z3="-0.845477">
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</property>
</atom>
<atom elementType="N" id="a2" x3="-2.322868" y3="-1.140648" z3="-0.733395">
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</atom>
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</atom>
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</atom>
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</atom>
</atomArray>
<bondArray/>
<formula concise="C14H32N4O6"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">320.1729999999999</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/14C.4N.6O.32H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;11;12;18;19;20;32;33;39;40;41;54;2;6;15;36;10;31;47;52;55;56;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;30;34;35;37;38;42;43;44;45;46;48;49;50;51;53/rA:56nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0O0H0H0H0H0O0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5988,-.7466,-.8455;-2.3229,-1.1406,-.7334;-2.1647,-1.3616,.6132;-3.3474,-1.0928,1.254;-1.2229,-1.7026,1.021;-4.2577,-.6992,.3148;-3.6047,-1.1562,2.3009;-4.0583,-.4824,-1.7883;-1.2731,.3199,-1.4205;-.8104,1.1725,-1.5607;-.8862,1.8812,-.3413;-.099,3.159,-.4547;-1.9224,2.1562,-.1103;-.536,1.269,.5005;1.3831,3.0448,-.1372;-.1639,3.5408,-1.4729;-.4794,3.9196,.2234;2.0494,4.3026,-.5829;2.0083,1.8863,-.8399;1.5835,2.8916,1.3342;1.9484,4.388,-1.6609;3.0987,4.2557,-.3063;1.5697,5.1446,-.0921;3.0739,1.9026,-.628;1.8323,1.9834,-1.9071;1.5705,.9659,-.4646;1.0637,2.0021,1.676;1.1964,3.7765,1.8307;2.6484,2.787,1.5256;-1.0129,-2.139,-1.6212;-.1623,-2.5964,-1.8045;.8554,-1.7024,-1.3951;2.0019,-2.4867,-.7974;.4702,-1.0029,-.6437;1.1919,-1.0942,-2.2452;3.0681,-1.6139,-.3062;2.3812,-3.2213,-1.5258;1.6163,-3.0569,.0519;3.9273,-2.3359,.6335;3.8376,-1.0346,-1.3975;5.0004,-1.4847,1.2593;3.2824,-2.7382,1.4189;4.4194,-3.1952,.1507;4.4264,-1.791,-1.9378;3.1775,-.5509,-2.1138;4.524,-.2768,-1.0231;4.4057,-.3486,1.8777;5.532,-2.0968,1.9956;5.7401,-1.1709,.5147;5.1062,.149,2.3128;2.0119,-.7117,1.0362;1.4587,-.4949,1.819;2.1253,-.2374,2.4673;-6.2296,-.1494,.6375;-6.3397,-.2702,1.806;-6.609,.1091,-.4495;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2818397 0.1097694 0.0932147</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C14H32N4O6</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
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<scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
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<scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
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</module>
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
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<atom elementType="H" id="a42" x3="3.282413" y3="-2.738246" z3="1.418875">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a43" x3="4.419389" y3="-3.195155" z3="0.150678">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a44" x3="4.426444" y3="-1.790989" z3="-1.937757">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a45" x3="3.177546" y3="-0.550937" z3="-2.113802">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a46" x3="4.524015" y3="-0.276839" z3="-1.023133">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a47" x3="4.405711" y3="-0.34857" z3="1.877702">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a48" x3="5.532005" y3="-2.096823" z3="1.99561">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a49" x3="5.740079" y3="-1.170943" z3="0.514664">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a50" x3="5.106225" y3="0.149042" z3="2.312842">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a51" x3="2.011864" y3="-0.711671" z3="1.03624">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a52" x3="1.458673" y3="-0.494933" z3="1.818965">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a53" x3="2.125322" y3="-0.237375" z3="2.467332">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a54" x3="-6.229631" y3="-0.149356" z3="0.637515">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a55" x3="-6.339693" y3="-0.270234" z3="1.806043">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a56" x3="-6.609018" y3="0.109097" z3="-0.449524">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C14H32N4O6"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">320.1729999999999</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/14C.4N.6O.32H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;11;12;18;19;20;32;33;39;40;41;54;2;6;15;36;10;31;47;52;55;56;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;30;34;35;37;38;42;43;44;45;46;48;49;50;51;53/rA:56nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0O0H0H0H0H0O0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5988,-.7466,-.8455;-2.3229,-1.1406,-.7334;-2.1647,-1.3616,.6132;-3.3474,-1.0928,1.254;-1.2229,-1.7026,1.021;-4.2577,-.6992,.3148;-3.6047,-1.1562,2.3009;-4.0583,-.4824,-1.7883;-1.2731,.3199,-1.4205;-.8104,1.1725,-1.5607;-.8862,1.8812,-.3413;-.099,3.159,-.4547;-1.9224,2.1562,-.1103;-.536,1.269,.5005;1.3831,3.0448,-.1372;-.1639,3.5408,-1.4729;-.4794,3.9196,.2234;2.0494,4.3026,-.5829;2.0083,1.8863,-.8399;1.5835,2.8916,1.3342;1.9484,4.388,-1.6609;3.0987,4.2557,-.3063;1.5697,5.1446,-.0921;3.0739,1.9026,-.628;1.8323,1.9834,-1.9071;1.5705,.9659,-.4646;1.0637,2.0021,1.676;1.1964,3.7765,1.8307;2.6484,2.787,1.5256;-1.0129,-2.139,-1.6212;-.1623,-2.5964,-1.8045;.8554,-1.7024,-1.3951;2.0019,-2.4867,-.7974;.4702,-1.0029,-.6437;1.1919,-1.0942,-2.2452;3.0681,-1.6139,-.3062;2.3812,-3.2213,-1.5258;1.6163,-3.0569,.0519;3.9273,-2.3359,.6335;3.8376,-1.0346,-1.3975;5.0004,-1.4847,1.2593;3.2824,-2.7382,1.4189;4.4194,-3.1952,.1507;4.4264,-1.791,-1.9378;3.1775,-.5509,-2.1138;4.524,-.2768,-1.0231;4.4057,-.3486,1.8777;5.532,-2.0968,1.9956;5.7401,-1.1709,.5147;5.1062,.149,2.3128;2.0119,-.7117,1.0362;1.4587,-.4949,1.819;2.1253,-.2374,2.4673;-6.2296,-.1494,.6375;-6.3397,-.2702,1.806;-6.609,.1091,-.4495;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2818397 0.1097694 0.0932147</array>
</module>
</module>
<module cmlx:templateRef="l302">
<module cmlx:templateRef="l302.basis2">
<list cmlx:templateRef="basis">
<scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=  1028  1016  1026  1026  1028 MxSgAt=    56 MxSgA2=    56.</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="l302">
<module cmlx:templateRef="l302.basis">
<list cmlx:templateRef="basis">
<scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
</list>
</module>
<module cmlx:templateRef="l302.basis2">
<list cmlx:templateRef="basis">
<scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=  1025  1015  1016  1017  1025 MxSgAt=    56 MxSgA2=    56.</scalar>
</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="l1101">
<list cmlx:templateRef="l1101">
<scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    56.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1101">Will process     57 centers per pass.</scalar>
</list>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1002.minotr">
<list cmlx:templateRef="l1002">
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Minotr:  Closed shell wavefunction.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=111111</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  24.8520, EpsInf=   1.8526)</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Direct CPHF calculation.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">17088 words used for storage of precomputed grid.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Two-electron integrals replicated using symmetry.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">MDV=   14763950080 using IRadAn=       1.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solving linear equations simultaneously, MaxMat=     364.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoF2E skips out because all densities are zero.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFJK:  IHMeth= 1 ICntrl=     500 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">IRaf= 700000000 NMat=     168 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   171 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     0.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">165 vectors produced by pass  0 Test12= 8.06D-14 1.00D-09 XBig12= 3.17D-01 1.96D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   165 AO Fock derivatives at one time.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">165 vectors produced by pass  1 Test12= 8.06D-14 1.00D-09 XBig12= 1.14D-01 9.32D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">165 vectors produced by pass  2 Test12= 8.06D-14 1.00D-09 XBig12= 6.72D-04 3.85D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">165 vectors produced by pass  3 Test12= 8.06D-14 1.00D-09 XBig12= 6.71D-06 2.75D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">165 vectors produced by pass  4 Test12= 8.06D-14 1.00D-09 XBig12= 4.64D-08 1.48D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">163 vectors produced by pass  5 Test12= 8.06D-14 1.00D-09 XBig12= 1.69D-10 1.01D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">68 vectors produced by pass  6 Test12= 8.06D-14 1.00D-09 XBig12= 4.75D-13 3.75D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">6 vectors produced by pass  7 Test12= 8.06D-14 1.00D-09 XBig12= 2.09D-15 2.10D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">5 vectors produced by pass  8 Test12= 8.06D-14 1.00D-09 XBig12= 2.52D-14 8.40D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass  9 Test12= 8.06D-14 1.00D-09 XBig12= 6.79D-15 3.85D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 10 Test12= 8.06D-14 1.00D-09 XBig12= 4.92D-15 3.31D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 11 Test12= 8.06D-14 1.00D-09 XBig12= 5.27D-15 4.23D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 5.55D-16</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1078 with   171 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
</list>
</module>
<module cmlx:templateRef="l601.polariz">
<array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">0.000 0.000 0.000 0.000 0.000 0.000</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">380.235 -20.004 310.083 -7.018 -3.904 381.081</array>
</module>
<module cmlx:templateRef="l716.dipole">
<array cmlx:templateRef="dipole" dataType="xsd:double" dictRef="x:d" size="3">1.16820720e+01 6.48123484e+00 4.81488801e-01</array>
</module>
<module cmlx:templateRef="l716.polarizability">
<array cmlx:templateRef="polariz" dataType="xsd:double" dictRef="cc:polarizability" size="6">0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00</array>
</module>
<module cmlx:templateRef="l716.forces">
<list cmlx:templateRef="force">
<array dataType="xsd:integer" dictRef="x:serial" size="56">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</array>
<array dataType="xsd:integer" dictRef="x:elementType" size="56">6 7 6 6 1 7 1 1 1 8 6 6 1 1 7 1 1 6 6 6 1 1 1 1 1 1 1 1 1 1 8 6 6 1 1 7 1 1 6 6 6 1 1 1 1 1 8 1 1 1 1 8 1 6 8 8</array>
<list>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000268 0.000011665 0.000002241</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006652 -0.000008543 -0.000006015</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000004393 0.000006669 0.000002497</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000004736 -0.000004996 -0.000004584</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004310 -0.000001751 -0.000001777</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.008935808 0.002717110 0.001229694</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001613 0.000002123 -0.000002318</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000449 0.000004343 -0.000002722</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000002105 -0.000000661 -0.000027890</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000447 0.000007309 0.000012297</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004184 0.000013540 0.000014415</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006752 -0.000001433 -0.000002073</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000005773 0.000000961 0.000000858</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000002049 -0.000001934 -0.000000433</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000006178 -0.000010125 0.000010096</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000007187 0.000002410 0.000004672</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000005096 0.000001687 0.000003142</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000005764 0.000003474 0.000001663</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000002720 0.000001049 0.000005675</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000002220 0.000002002 -0.000001931</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000003950 0.000001416 0.000005753</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000003542 -0.000002139 0.000005104</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000004784 -0.000000606 0.000007519</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000001676 -0.000002285 0.000004278</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000002181 0.000001641 0.000000536</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000013 0.000001134 -0.000000658</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000001058 -0.000005893 0.000002186</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000003324 -0.000001813 0.000005166</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000001253 -0.000003559 0.000004252</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004705 0.000007205 0.000008837</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000012314 0.000019474 -0.000006912</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000024317 -0.000017079 -0.000005796</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000003437 0.000004750 -0.000000154</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000426 0.000005094 -0.000003996</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000003508 0.000002222 -0.000002103</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000015178 -0.000010141 -0.000005646</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003719 -0.000000246 -0.000004149</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000985 -0.000004011 -0.000002320</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000010956 -0.000005680 -0.000000127</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000001671 0.000002735 -0.000000652</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000010147 -0.000008895 -0.000000110</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005298 -0.000001692 -0.000002033</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005033 -0.000002217 -0.000001952</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001212 -0.000001327 -0.000001327</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000002008 -0.000000126 -0.000000392</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000787 -0.000003115 -0.000000621</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000003042 -0.000004234 -0.000001148</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000223 -0.000008465 -0.000003315</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000703 -0.000002675 0.000000636</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000682 -0.000007442 0.000001513</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000002385 -0.000000671 0.000002301</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007217 -0.000004533 -0.000002113</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000694 -0.000004016 -0.000001633</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.008926200 -0.002700694 -0.001233716</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001299 0.000007362 -0.000021880</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000004478 0.000005621 0.000017168</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.008935808</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.001027140</scalar>
</list>
</module>
<module cmlx:templateRef="l716">
<list cmlx:templateRef="l716">
<scalar dataType="xsd:string" dictRef="g:l716">(Enter /apps/gaussian/g16c02/g16/l716.exe)</scalar>
</list>
</module>
<module cmlx:templateRef="l502">
<scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
<module cmlx:templateRef="l502.cycle">
<list cmlx:templateRef="cycle">
<list>
<scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
</list>
</list>
<module cmlx:templateRef="l502.e">
<list cmlx:templateRef="l502.e">
<scalar dataType="xsd:double" dictRef="g:l502.e">-1223.41752858223</scalar>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1223.41752932501</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000742780</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1223.41752932490</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000102</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1223.41752932693</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002025</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1223.41752932864</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001708</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1223.41752932864</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-1223.41752933</scalar>
<scalar dataType="xsd:integer" dictRef="cc:ncycle">6</scalar>
</list>
</list>
<module cmlx:templateRef="scfdone">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="cc:kinener">1.218446144961e+03</scalar>
<scalar dataType="xsd:double" dictRef="cc:potener">-7.497962050724e+03</scalar>
<scalar dataType="xsd:double" dictRef="cc:eener">2.737636927422e+03</scalar>
</list>
</list>
</module>
</module>
<list cmlx:templateRef="l502">
<scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">NGot= 14763950080 LenX= 14761679386 LenY= 14760563194</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502"/>
</list>
</module>
<module cmlx:templateRef="l716">
<list cmlx:templateRef="l716">
<scalar dataType="xsd:string" dictRef="g:l716">(Enter /apps/gaussian/g16c02/g16/l716.exe)</scalar>
</list>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT196869.100S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:string">Tue Jul  8 19:56:44 2025</scalar>
</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="24">1 2 3 4 6 10 11 12 15 18 19 20 31 32 33 36 39 40 41 47 52 54 55 56</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="24">C N C C N O C C N C C C O C C N C C C O O C O O</array>
<array dataType="xsd:double" dictRef="x:charge" size="24">0.472036 -0.775696 0.136351 0.087077 -0.508420 -0.253776 0.212646 0.260381 0.162709 0.237796 0.114702 0.195008 -0.287745 0.209448 0.204950 -0.296847 0.152870 0.082672 0.233684 -0.251003 -0.052901 0.804659 -0.570653 -0.569949</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="96">-18.98099 -18.98087 -18.96765 -18.95717 -18.94589 -18.94581 -14.30486 -14.17775 -14.15038 -14.14385 -10.19053 -10.10053 -10.09993 -10.09257 -10.09004 -10.08985 -10.08977 -10.08043 -10.06801 -10.06388 -10.06362 -10.05906 -10.03865 -10.03784 -1.07252 -1.02178 -0.99654 -0.99425 -0.97913 -0.97801 -0.96423 -0.93528 -0.89201 -0.79027 -0.73889 -0.72028 -0.70717 -0.70518 -0.68728 -0.67043 -0.63561 -0.62943 -0.56860 -0.56254 -0.53750 -0.52160 -0.51545 -0.49903 -0.49384 -0.49227 -0.48568 -0.47930 -0.47408 -0.47177 -0.46448 -0.46095 -0.44471 -0.43568 -0.42847 -0.42724 -0.41680 -0.40973 -0.40875 -0.40268 -0.39659 -0.39438 -0.38262 -0.37451 -0.36738 -0.36600 -0.36453 -0.36380 -0.36233 -0.35977 -0.35896 -0.35645 -0.35407 -0.34531 -0.34369 -0.33825 -0.32787 -0.31473 -0.31022 -0.30171 -0.29248 -0.29224 -0.28468 -0.26238 -0.25854 -0.24312 -0.23818 -0.23321 -0.22667 -0.22419 -0.19930 -0.18811</array>
<array dataType="xsd:double" dictRef="g:alphavirt" size="840">0.01906 0.02294 0.03122 0.03262 0.03803 0.05301 0.05476 0.05703 0.06252 0.06553 0.06933 0.07230 0.07924 0.08320 0.08352 0.09239 0.09368 0.09532 0.09959 0.10300 0.10441 0.11374 0.11513 0.11893 0.11959 0.12192 0.12513 0.12593 0.13062 0.13568 0.14022 0.14210 0.14428 0.14764 0.15113 0.15529 0.15682 0.15897 0.16797 0.16955 0.17421 0.18675 0.18749 0.19133 0.19773 0.19907 0.20285 0.20577 0.21358 0.21879 0.22014 0.22197 0.22956 0.23214 0.24202 0.25241 0.25602 0.25955 0.26300 0.26496 0.26963 0.27483 0.27581 0.27887 0.28276 0.28907 0.29638 0.30298 0.30507 0.30798 0.31236 0.31446 0.31746 0.32404 0.32635 0.33416 0.34030 0.34253 0.34556 0.34614 0.34933 0.35616 0.35826 0.36035 0.36513 0.36964 0.37268 0.37835 0.38167 0.38392 0.38733 0.39184 0.39405 0.39620 0.39977 0.40302 0.40715 0.40768 0.40929 0.41552 0.41872 0.42153 0.42248 0.42447 0.42949 0.43315 0.43442 0.43846 0.44155 0.44443 0.44725 0.45202 0.45732 0.45988 0.46165 0.46197 0.46736 0.47084 0.47752 0.47904 0.48161 0.48280 0.49007 0.49337 0.49573 0.49791 0.50006 0.50504 0.50919 0.51436 0.52220 0.52717 0.53164 0.53633 0.53912 0.54344 0.54571 0.55759 0.55969 0.56567 0.56717 0.57301 0.57521 0.58751 0.59194 0.60145 0.60549 0.60880 0.61356 0.62018 0.63092 0.63490 0.64177 0.64491 0.64848 0.65264 0.65837 0.66426 0.67055 0.68178 0.68238 0.68786 0.69150 0.69429 0.70569 0.70829 0.71474 0.72143 0.72560 0.73361 0.73527 0.74039 0.75542 0.76051 0.76800 0.77661 0.78860 0.79301 0.79613 0.81190 0.81796 0.82122 0.82535 0.82978 0.83531 0.83939 0.84200 0.84549 0.85764 0.85995 0.86340 0.86829 0.86863 0.87554 0.88305 0.88750 0.89495 0.90124 0.90565 0.91444 0.91956 0.92568 0.93046 0.94007 0.94613 0.95067 0.95958 0.96155 0.97446 0.98285 0.98757 0.99341 0.99804 1.01542 1.01676 1.01913 1.03525 1.04590 1.05587 1.06374 1.07356 1.07935 1.08890 1.09408 1.09673 1.10059 1.10846 1.11944 1.12632 1.13825 1.14627 1.15269 1.15809 1.16705 1.17647 1.17962 1.19161 1.19830 1.20672 1.21175 1.21486 1.21524 1.22221 1.22887 1.23723 1.25597 1.26741 1.28320 1.28942 1.30354 1.31332 1.31528 1.32724 1.34094 1.35015 1.36242 1.36709 1.37268 1.39003 1.39336 1.39977 1.40600 1.41941 1.41973 1.42663 1.43100 1.43536 1.44138 1.44499 1.45533 1.45737 1.45903 1.47117 1.47488 1.48034 1.48403 1.49186 1.50083 1.51025 1.51181 1.51420 1.52583 1.53466 1.53517 1.53831 1.54840 1.55390 1.55971 1.56094 1.56294 1.56928 1.56982 1.57619 1.58371 1.58505 1.59109 1.59764 1.60365 1.60435 1.61150 1.61587 1.62522 1.62583 1.62954 1.63758 1.63878 1.64371 1.64832 1.64997 1.65846 1.66136 1.66807 1.67125 1.68558 1.68809 1.69340 1.69974 1.70336 1.72181 1.73029 1.73566 1.74241 1.75188 1.76042 1.76533 1.76605 1.77343 1.77644 1.77962 1.78759 1.80733 1.81032 1.81537 1.83453 1.84217 1.84931 1.85891 1.86114 1.87604 1.88373 1.88645 1.89398 1.89879 1.90715 1.91230 1.92604 1.93318 1.94002 1.95422 1.95926 1.96519 1.97277 1.97640 1.98358 1.99253 1.99533 2.00736 2.01025 2.01102 2.01950 2.03003 2.04567 2.04872 2.05723 2.06147 2.06698 2.07649 2.07975 2.09381 2.09660 2.10388 2.10864 2.11141 2.13069 2.14103 2.14630 2.14947 2.15909 2.16184 2.16875 2.17921 2.18748 2.19324 2.20311 2.20726 2.22629 2.23763 2.24004 2.24798 2.25887 2.26361 2.26798 2.26994 2.27797 2.29031 2.30041 2.30861 2.31746 2.32611 2.32755 2.33404 2.33814 2.34321 2.35633 2.35768 2.36461 2.36972 2.38104 2.38261 2.39174 2.39279 2.39752 2.40066 2.40688 2.41309 2.42450 2.42862 2.43305 2.43853 2.44215 2.44966 2.45386 2.45657 2.46533 2.47541 2.48340 2.49096 2.49396 2.49869 2.50833 2.51693 2.52631 2.53205 2.53396 2.53883 2.55561 2.56358 2.56598 2.57075 2.57235 2.58010 2.58600 2.59282 2.59719 2.60395 2.61167 2.61451 2.62651 2.63368 2.64315 2.64759 2.65324 2.66375 2.66508 2.66867 2.67429 2.68067 2.69164 2.69582 2.71174 2.72478 2.72880 2.73192 2.73968 2.74702 2.74901 2.75271 2.75916 2.76486 2.77118 2.77484 2.78088 2.78868 2.79469 2.79703 2.80734 2.80751 2.81329 2.82674 2.82987 2.83521 2.84695 2.85429 2.86631 2.87497 2.87702 2.88439 2.88744 2.89392 2.90606 2.90954 2.91366 2.92474 2.92797 2.93970 2.94708 2.95317 2.95640 2.96176 2.96718 2.97288 2.97506 2.97756 2.98855 2.99140 3.00147 3.00746 3.01013 3.01505 3.01610 3.02168 3.02725 3.03751 3.04049 3.04394 3.05266 3.05946 3.07376 3.07870 3.08442 3.09447 3.09965 3.10826 3.11697 3.12388 3.13339 3.13518 3.14182 3.14962 3.16596 3.17335 3.17820 3.17949 3.18252 3.18836 3.20074 3.20392 3.20668 3.21090 3.21532 3.22276 3.22863 3.23393 3.24888 3.25029 3.25912 3.26839 3.27803 3.28641 3.30480 3.31107 3.31879 3.33014 3.33185 3.33888 3.34264 3.34714 3.35657 3.35921 3.36737 3.37394 3.38458 3.38761 3.39828 3.40422 3.40831 3.41594 3.41624 3.42380 3.42901 3.43094 3.44576 3.45075 3.45307 3.46155 3.46670 3.47381 3.47615 3.48186 3.48798 3.49566 3.50627 3.50873 3.51118 3.51391 3.52564 3.53865 3.54170 3.55392 3.55818 3.56358 3.56897 3.58313 3.58723 3.59282 3.59840 3.60227 3.60765 3.61546 3.61810 3.62462 3.63744 3.64739 3.65241 3.66610 3.66966 3.67995 3.68425 3.70798 3.71258 3.71881 3.72356 3.73329 3.73644 3.74227 3.75934 3.76864 3.77755 3.79198 3.79980 3.80783 3.81637 3.82953 3.83001 3.85383 3.86624 3.87621 3.88584 3.90204 3.91538 3.91765 3.93096 3.93747 3.94454 3.95033 3.96371 3.97991 3.99588 4.00594 4.01461 4.03850 4.04662 4.06536 4.07170 4.08155 4.08881 4.10080 4.10472 4.12033 4.13856 4.14856 4.16404 4.16985 4.20788 4.21752 4.22266 4.23235 4.23926 4.24752 4.25510 4.26520 4.29358 4.30189 4.31278 4.34243 4.34341 4.35122 4.35981 4.37402 4.38107 4.38840 4.40482 4.41974 4.43221 4.43869 4.45816 4.47796 4.48511 4.49547 4.50658 4.51587 4.54353 4.56129 4.59255 4.65049 4.65963 4.66858 4.67491 4.69989 4.74961 4.78007 4.78378 4.79275 4.80276 4.84519 4.89104 4.90699 4.95640 4.97145 4.97529 4.97708 4.98455 5.04381 5.09107 5.14974 5.17541 5.22450 5.24506 5.25060 5.25544 5.25952 5.26554 5.29953 5.30551 5.31640 5.32739 5.33412 5.33948 5.36532 5.36902 5.38070 5.38819 5.39783 5.40215 5.40446 5.41337 5.42390 5.43022 5.43378 5.44868 5.45843 5.45944 5.46875 5.48369 5.48959 5.50705 5.51907 5.52500 5.53150 5.53483 5.54544 5.55646 5.56334 5.57504 5.58180 5.58822 5.59532 5.61069 5.62767 5.65489 5.66413 5.72591 5.75060 5.77411 5.78446 5.79705 5.80516 5.81046 5.85617 5.86477 5.87675 5.88248 5.90055 5.90592 5.91159 5.91685 5.93160 6.01101 6.01821 6.05221 6.06811 6.07800 6.09758 6.10575 6.13055 6.20550 6.24246 6.25347 6.40032 6.42847 6.43551 6.43803 6.43902 6.46314 6.47328 6.48861 6.51264 6.55500 6.56745 6.60761 6.61849 6.63659 6.65622 6.66523 6.72792 6.80623 6.81527 6.86999 6.88112 6.88800 6.90460 6.92506 6.93942 7.12616 7.14530 7.15764 7.18725 7.20408 7.21341 7.22027 7.29873 7.33394 7.39071 7.40997 7.62723 7.63945 22.51432 22.52028 22.53469 22.58049 22.58814 22.59575 22.61714 22.64051 22.64731 22.68091 22.74587 22.96829 23.00845 23.91934 32.54151 32.57192 32.72418 32.78772 43.97720 44.04589 44.08804 44.09907 44.13383 44.23091</array>
<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</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="56">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="56">C N C C H N H H H O C C H H N H H C C C H H H H H H H H H H O C C H H N H H C C C H H H H H O H H H H O H C O O</array>
<array dataType="xsd:double" dictRef="x:charge" size="56">0.346068 -0.772319 0.003636 -0.030468 0.124817 -0.583572 0.109755 0.114548 0.365743 -0.621485 0.050928 0.038808 0.072692 0.089120 0.161836 0.102618 0.118824 -0.136840 -0.213473 -0.203335 0.126738 0.122374 0.125307 0.151483 0.143089 0.034898 0.141560 0.128654 0.127263 0.384059 -0.674652 0.144693 0.068865 0.007559 0.060626 -0.296225 0.053509 0.078256 0.010556 -0.203861 0.121655 0.082242 0.059349 0.083365 0.102657 0.100298 -0.621729 0.053100 0.058850 0.370860 0.280481 -0.699508 0.367124 0.820812 -0.526583 -0.525624</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
</module>
</property>
<property>
<module cmlx:templateRef="l716.dipole">
<array cmlx:templateRef="dipole" dataType="xsd:double" dictRef="x:d" size="3">1.10993277e+01 6.62459125e+00 6.50680445e-01</array>
</module>
</property>
<property dictRef="cc:forces">
<scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
</property>
<property dictRef="cc:multipole">
<list cmlx:templateRef="multipole">
<array dataType="xsd:double" dictRef="cc:dipole" size="3">28.2117 16.8380 1.6539</array>
<scalar dataType="xsd:double" dictRef="x:dipole">32.8961</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-187.0749 -108.0115 -152.3859</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.2934 14.0122 -3.6834</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-37.9174 41.1459 -3.2285 6.2934 14.0122 -3.6834</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">798.1595 239.5644 26.8727 102.4654 35.8758 1.4626 78.1334 35.7820 25.7098 -7.6317</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12473.6438 -2929.3758 -1349.5052 -62.8183 692.2322 185.1255 -104.0725 169.9785 -17.2424 -2051.1703 -1944.9787 -821.2898 37.1464 4.2429 28.2638</array>
</list>
</property>
<property dictRef="cc:virtualorbs">
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<property dictRef="cc:occupiedorbs">
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<property dictRef="cc:occupiedorbs">
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<atom elementType="H" id="a37" x3="2.381228" y3="-3.221324" z3="-1.525758">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a38" x3="1.616276" y3="-3.056919" z3="0.051862">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a39" x3="3.927285" y3="-2.335945" z3="0.633503">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a40" x3="3.837607" y3="-1.034632" z3="-1.397475">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a41" x3="5.000405" y3="-1.484699" z3="1.259337">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a42" x3="3.282413" y3="-2.738246" z3="1.418875">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a43" x3="4.419389" y3="-3.195155" z3="0.150678">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a44" x3="4.426444" y3="-1.790989" z3="-1.937757">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a45" x3="3.177546" y3="-0.550937" z3="-2.113802">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a46" x3="4.524015" y3="-0.276839" z3="-1.023133">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a47" x3="4.405711" y3="-0.34857" z3="1.877702">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a48" x3="5.532005" y3="-2.096823" z3="1.99561">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a49" x3="5.740079" y3="-1.170943" z3="0.514664">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a50" x3="5.106225" y3="0.149042" z3="2.312842">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a51" x3="2.011864" y3="-0.711671" z3="1.03624">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a52" x3="1.458673" y3="-0.494933" z3="1.818965">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a53" x3="2.125322" y3="-0.237375" z3="2.467332">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a54" x3="-6.229631" y3="-0.149356" z3="0.637515">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a55" x3="-6.339693" y3="-0.270234" z3="1.806043">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a56" x3="-6.609018" y3="0.109097" z3="-0.449524">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C14H32N4O6"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">320.1729999999999</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/14C.4N.6O.32H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;11;12;18;19;20;32;33;39;40;41;54;2;6;15;36;10;31;47;52;55;56;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;30;34;35;37;38;42;43;44;45;46;48;49;50;51;53/rA:56nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0O0H0H0H0H0O0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5988,-.7466,-.8455;-2.3229,-1.1406,-.7334;-2.1647,-1.3616,.6132;-3.3474,-1.0928,1.254;-1.2229,-1.7026,1.021;-4.2577,-.6992,.3148;-3.6047,-1.1562,2.3009;-4.0583,-.4824,-1.7883;-1.2731,.3199,-1.4205;-.8104,1.1725,-1.5607;-.8862,1.8812,-.3413;-.099,3.159,-.4547;-1.9224,2.1562,-.1103;-.536,1.269,.5005;1.3831,3.0448,-.1372;-.1639,3.5408,-1.4729;-.4794,3.9196,.2234;2.0494,4.3026,-.5829;2.0083,1.8863,-.8399;1.5835,2.8916,1.3342;1.9484,4.388,-1.6609;3.0987,4.2557,-.3063;1.5697,5.1446,-.0921;3.0739,1.9026,-.628;1.8323,1.9834,-1.9071;1.5705,.9659,-.4646;1.0637,2.0021,1.676;1.1964,3.7765,1.8307;2.6484,2.787,1.5256;-1.0129,-2.139,-1.6212;-.1623,-2.5964,-1.8045;.8554,-1.7024,-1.3951;2.0019,-2.4867,-.7974;.4702,-1.0029,-.6437;1.1919,-1.0942,-2.2452;3.0681,-1.6139,-.3062;2.3812,-3.2213,-1.5258;1.6163,-3.0569,.0519;3.9273,-2.3359,.6335;3.8376,-1.0346,-1.3975;5.0004,-1.4847,1.2593;3.2824,-2.7382,1.4189;4.4194,-3.1952,.1507;4.4264,-1.791,-1.9378;3.1775,-.5509,-2.1138;4.524,-.2768,-1.0231;4.4057,-.3486,1.8777;5.532,-2.0968,1.9956;5.7401,-1.1709,.5147;5.1062,.149,2.3128;2.0119,-.7117,1.0362;1.4587,-.4949,1.819;2.1253,-.2374,2.4673;-6.2296,-.1494,.6375;-6.3397,-.2702,1.806;-6.609,.1091,-.4495;</scalar>
</formula>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l101.title">
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Checking optimization</scalar>
</module>
<module cmlx:templateRef="l101.redundantcoords">
<scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
</module>
<module cmlx:templateRef="l101.isotope2">
<array cmlx:templateRef="atom" dataType="xsd:integer" dictRef="x:x" size="56">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</array>
<array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="56">12 14 12 12 1 14 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 16 1 1 1 1 16 1 12 16 16</array>
<array cmlx:templateRef="atmwgt" dataType="xsd:double" dictRef="x:x" size="56">12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146</array>
<array cmlx:templateRef="nucspn" dataType="xsd:integer" dictRef="x:x" size="56">0 2 0 0 1 2 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 0 1 1 1 1 0 1 0 0 0</array>
<array cmlx:templateRef="atzeff" dataType="xsd:double" dictRef="x:x" size="56">3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 4.5500000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 3.6000000 5.6000000 5.6000000</array>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101">(Enter /apps/gaussian/g16c02/g16/l101.exe)</scalar>
<scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "run.chk"</scalar>
</list>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.init">
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="56">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 1 2 2 2 3 3 4 4 6 9 10 11 11 11 12 12 12 15 15 15 18 18 18 19 19 19 20 20 20 30 31 32 32 32 33 33 33 36 36 36 39 39 39 40 40 40 41 41 41 47 51 52 54 54</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="56">2 6 8 3 9 30 4 5 6 7 54 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 51 41 42 43 44 45 46 47 48 49 50 52 53 55 56</array>
<array dataType="xsd:double" dictRef="cc:distance" size="56">1.34 1.3352 1.0816 1.3737 1.9254 1.8711 1.3717 1.0814 1.3658 1.0799 2.0725 0.9802 1.4124 1.5051 1.0967 1.0982 1.52 1.0894 1.0877 1.4915 1.4923 1.4928 1.0861 1.0862 1.0863 1.0865 1.086 1.0861 1.0855 1.086 1.0869 0.983 1.4152 1.5122 1.0965 1.0981 1.4629 1.1018 1.0932 1.4638 1.4556 1.9317 1.5059 1.0929 1.1016 1.1003 1.0876 1.0888 1.4237 1.0952 1.0955 0.9632 0.9827 0.965 1.1799 1.18</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
<list cmlx:templateRef="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="100">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="100">2 2 6 1 1 1 3 3 9 2 2 4 3 3 6 1 1 4 2 9 10 10 10 12 12 13 11 11 11 15 15 16 12 12 12 18 18 19 15 15 15 21 21 22 15 15 15 24 24 25 15 15 15 27 27 28 2 30 31 31 31 33 33 34 32 32 32 36 36 37 33 33 33 39 39 40 36 36 36 41 41 42 36 36 36 44 44 45 39 39 39 47 47 48 41 36 51 6 6 55</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="100">1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 9 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 30 31 32 32 32 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 47 51 52 54 54 54</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="100">6 8 8 3 9 30 9 30 30 4 5 5 6 7 7 4 54 54 10 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 31 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 51 40 51 51 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 52 53 55 56 56</array>
<array dataType="xsd:double" dictRef="cc:angle" size="100">114.0562 123.3145 122.628 103.8227 105.4395 141.6081 114.1431 107.3799 81.5883 109.0922 121.3756 129.5299 108.0544 130.2962 121.649 104.9745 127.9008 127.1247 165.5251 106.7195 109.4422 110.9989 111.4015 107.2901 111.3608 106.2408 115.4998 109.6807 111.3303 106.2442 105.2656 108.4678 108.0474 111.6165 110.152 109.0747 108.7342 109.16 108.7524 108.6062 108.7463 110.2398 110.2673 110.182 107.9002 108.9935 109.0448 110.4383 109.9199 110.4868 109.2798 108.609 108.3574 110.6747 109.564 110.3094 160.4808 105.9256 109.3833 110.4033 110.2658 109.0465 111.1565 106.5492 112.0744 110.2145 108.0699 111.6444 107.9037 106.6936 110.4304 111.778 96.5194 111.5467 96.0408 128.6247 113.9685 107.2486 111.445 109.2622 107.74 106.9437 112.1801 110.484 110.64 107.8847 108.0507 107.429 109.5076 108.0196 111.1334 110.9038 110.41 106.8182 107.7411 164.6503 101.8382 102.4609 102.7444 154.7945</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="100">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="139">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="139">6 6 6 8 8 8 2 2 8 8 1 1 9 9 30 30 1 3 30 1 3 9 2 2 5 5 3 3 7 7 1 1 4 4 2 9 9 9 10 10 10 13 13 13 14 14 14 11 11 11 16 16 16 17 17 17 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 20 20 20 12 12 12 18 18 18 19 19 19 2 30 30 30 31 31 31 34 34 34 35 35 35 32 32 32 37 37 37 38 38 38 33 33 33 40 40 40 51 51 51 33 33 33 39 39 39 51 51 51 33 39 40 36 36 36 42 42 42 43 43 43 39 48 49 36</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="139">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 9 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 30 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 41 41 41 51</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="139">2 2 2 2 2 2 6 6 6 6 3 3 3 3 3 3 9 9 9 30 30 30 4 4 4 4 6 6 6 6 54 54 54 54 10 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 31 32 32 32 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 51 51 51 41 41 41 41 41 41 41 41 41 47 47 47 52</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="139">3 9 30 3 9 30 4 54 4 54 4 5 4 5 4 5 10 10 10 31 31 31 6 7 6 7 1 54 1 54 55 56 55 56 11 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 32 33 34 35 36 37 38 36 37 38 36 37 38 39 40 51 39 40 51 39 40 51 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 52 52 52 47 48 49 47 48 49 47 48 49 50 50 50 53</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="139">0.0564 -120.271 143.7482 179.6516 59.3241 -36.6566 -0.1052 179.855 -179.7035 0.2567 0.0166 179.5135 114.267 -66.2361 -157.3195 22.1775 71.6112 -41.6808 -147.025 -173.9732 -31.0214 81.7441 -0.0801 179.6913 -179.5232 0.2481 0.109 -179.8516 -179.6861 0.3533 179.8753 -0.1859 -0.1729 179.7659 10.5961 175.5887 -66.1761 52.0007 -86.4332 33.5502 153.6054 153.0441 -86.9725 33.0827 37.1787 157.1621 -82.7827 167.774 47.8515 -73.5798 45.9296 -73.9928 164.5758 -69.0017 171.0758 49.6445 -63.3735 176.6405 56.7279 58.1355 -61.8504 178.237 177.0809 57.095 -62.8176 176.0789 56.1274 -64.5629 56.7632 -63.1883 176.1214 -61.9165 178.132 57.4417 59.2281 -61.5995 178.5589 177.4525 56.625 -63.2167 -63.6556 175.5169 55.6752 -44.4122 143.8628 23.8649 -93.6061 -177.8051 57.2023 -59.0374 -56.9785 178.0289 61.7893 60.1973 -64.7953 178.965 161.4779 -73.7121 62.5263 -74.3223 50.4877 -173.2739 42.6121 167.4221 -56.3395 -176.1814 -55.1134 61.6181 58.8768 179.9447 -63.3237 -76.9015 44.1664 160.898 -67.7887 52.6306 171.4718 56.3981 176.8175 -64.3413 173.8051 -65.7755 53.0656 62.6803 -48.7517 -172.6189 54.8653 175.7489 -67.383 -65.0752 55.8084 172.6765 179.0809 -60.0355 56.8326 176.7206 57.6024 -60.5999 93.5461</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="139">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
</module>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.localminsaddle">
<scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">saddle point</scalar>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 1 out of a maximum of 2</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="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
<array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="162">-0.02657 0.00021 0.00035 0.00059 0.00075 0.00139 0.00157 0.00200 0.00201 0.00208 0.00259 0.00290 0.00296 0.00378 0.00422 0.00466 0.00513 0.00566 0.00670 0.00724 0.00771 0.00910 0.01025 0.01143 0.01231 0.01306 0.01440 0.01513 0.01540 0.01906 0.02118 0.02297 0.02824 0.03073 0.03468 0.03642 0.03758 0.03922 0.03973 0.04065 0.04350 0.04427 0.04566 0.04599 0.04616 0.04627 0.04641 0.04671 0.04706 0.04794 0.04844 0.04899 0.04986 0.05044 0.05064 0.05125 0.05227 0.05282 0.06113 0.06185 0.06711 0.07271 0.07457 0.07739 0.08224 0.09928 0.10201 0.10333 0.10450 0.10513 0.11113 0.11652 0.11787 0.11851 0.12454 0.12533 0.12576 0.13307 0.13540 0.13731 0.13897 0.14395 0.14479 0.14611 0.15017 0.15499 0.15673 0.16289 0.16574 0.16927 0.17119 0.17338 0.17646 0.17803 0.17854 0.18137 0.18456 0.19123 0.19356 0.19519 0.20240 0.21840 0.22052 0.24041 0.25141 0.25361 0.25662 0.26090 0.28557 0.29266 0.29668 0.29976 0.30429 0.30920 0.31296 0.31694 0.31938 0.31986 0.32204 0.32248 0.32330 0.32478 0.32744 0.33093 0.33568 0.33714 0.33964 0.34592 0.34645 0.34873 0.34943 0.35206 0.35302 0.35412 0.35453 0.35462 0.35511 0.35529 0.35550 0.35598 0.35665 0.36297 0.36734 0.37107 0.37427 0.38166 0.38553 0.39959 0.40578 0.42463 0.43613 0.44600 0.45606 0.45738 0.48428 0.52069 0.52340 0.54257 0.64680 0.82431 1.00982 1.32168</array>
<module cmlx:templateRef="negativeeigenvaluelist">
<scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">R11      A100       A98       A99       R55</scalar>
<scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">1                    0.90578   0.32949  -0.16776  -0.16172  -0.05918</scalar>
<scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">R56       A16       A1        A13       A17</scalar>
</module>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 79.59 degrees.</array>
<list cmlx:templateRef="iterationList">
<array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
<array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00007931 0.00000019</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000001 0.00000000</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="295">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139</array>
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<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="100">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="138">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="138">6 6 6 8 8 8 2 2 8 8 1 1 9 9 30 30 1 3 30 1 3 9 2 2 5 5 3 3 7 7 1 1 4 4 2 9 9 9 10 10 10 13 13 13 14 14 14 11 11 11 16 16 16 17 17 17 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 20 20 20 12 12 12 18 18 18 19 19 19 2 30 30 30 31 31 31 34 34 34 35 35 35 32 32 32 37 37 37 38 38 38 33 33 33 40 40 40 51 51 51 33 33 33 39 39 39 51 51 51 33 39 40 36 36 36 42 42 42 43 43 43 39 48 49</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="138">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 9 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 30 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 41 41 41</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="138">2 2 2 2 2 2 6 6 6 6 3 3 3 3 3 3 9 9 9 30 30 30 4 4 4 4 6 6 6 6 54 54 54 54 10 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 31 32 32 32 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 51 51 51 41 41 41 41 41 41 41 41 41 47 47 47</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="138">3 9 30 3 9 30 4 54 4 54 4 5 4 5 4 5 10 10 10 31 31 31 6 7 6 7 1 54 1 54 55 56 55 56 11 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 32 33 34 35 36 37 38 36 37 38 36 37 38 39 40 51 39 40 51 39 40 51 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 52 52 52 47 48 49 47 48 49 47 48 49 50 50 50</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="138">0.0564 -120.271 143.7482 179.6516 59.3241 -36.6566 -0.1052 179.855 -179.7035 0.2567 0.0166 179.5135 114.267 -66.2361 -157.3195 22.1775 71.6112 -41.6808 -147.025 -173.9732 -31.0214 81.7441 -0.0801 179.6913 -179.5232 0.2481 0.109 -179.8516 -179.6861 0.3533 179.8753 -0.1859 -0.1729 179.7659 10.5961 175.5887 -66.1761 52.0007 -86.4332 33.5502 153.6054 153.0441 -86.9725 33.0827 37.1787 157.1621 -82.7827 167.774 47.8515 -73.5798 45.9296 -73.9928 164.5758 -69.0017 171.0758 49.6445 -63.3735 176.6405 56.7279 58.1355 -61.8504 178.237 177.0809 57.095 -62.8176 176.0789 56.1274 -64.5629 56.7632 -63.1883 176.1214 -61.9165 178.132 57.4417 59.2281 -61.5995 178.5589 177.4525 56.625 -63.2167 -63.6556 175.5169 55.6752 -44.4122 143.8628 23.8649 -93.6061 -177.8051 57.2023 -59.0374 -56.9785 178.0289 61.7893 60.1973 -64.7953 178.965 161.4779 -73.7121 62.5263 -74.3223 50.4877 -173.2739 42.6121 167.4221 -56.3395 -176.1814 -55.1134 61.6181 58.8768 179.9447 -63.3237 -76.9015 44.1664 160.898 -67.7887 52.6306 171.4718 56.3981 176.8175 -64.3413 173.8051 -65.7755 53.0656 62.6803 -48.7517 -172.6189 54.8653 175.7489 -67.383 -65.0752 55.8084 172.6765 179.0809 -60.0355 56.8326 176.7206 57.6024 -60.5999</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="138">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
<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="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">def2TZVP</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</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>
<list cmlx:templateRef="symmadaptcart">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">1056</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<list cmlx:templateRef="symmadapt">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">936</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="cc:basiscount">936</scalar>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1480</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1056</scalar>
<scalar dataType="xsd:integer" dictRef="cc:alphae">96</scalar>
<scalar dataType="xsd:integer" dictRef="cc:betae">96</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">2318.4550928492</scalar>
<scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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>
<scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4134 DFT=T Ex+Corr=M06L 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>
<scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4</scalar>
</module>
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Ethanol</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">24.852000</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.852593</scalar>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C14H32N4O6</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.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2818397 0.1097694 0.0932147</array>
</module>
</module>
<module cmlx:templateRef="l302">
<module cmlx:templateRef="l302.basis">
<list cmlx:templateRef="basis">
<scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
</list>
</module>
<module cmlx:templateRef="l302.basis2">
<list cmlx:templateRef="basis">
<scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=  1025  1018  1021  1021  1025 MxSgAt=    56 MxSgA2=    56.</scalar>
</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="l502">
<scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
<module cmlx:templateRef="l502.cycle">
<list cmlx:templateRef="cycle">
<list>
<scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
</list>
</list>
<module cmlx:templateRef="l502.e">
<list cmlx:templateRef="l502.e">
<scalar dataType="xsd:double" dictRef="g:l502.e">-1223.41752932862</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="l502.footer">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1223.41752933</scalar>
<scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
</list>
</list>
<module cmlx:templateRef="scfdone">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="cc:kinener">1.218446130856e+03</scalar>
<scalar dataType="xsd:double" dictRef="cc:potener">-7.497962019534e+03</scalar>
<scalar dataType="xsd:double" dictRef="cc:eener">2.737636910338e+03</scalar>
</list>
</list>
</module>
</module>
<list cmlx:templateRef="l502">
<scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">NGot= 14763950080 LenX= 14761679386 LenY= 14760563194</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502"/>
</list>
</module>
<module cmlx:templateRef="l1101">
<list cmlx:templateRef="l1101">
<scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    56.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1101">Will process     57 centers per pass.</scalar>
</list>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1002.minotr">
<list cmlx:templateRef="l1002">
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Minotr:  Closed shell wavefunction.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=111111</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  24.8520, EpsInf=   1.8526)</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Direct CPHF calculation.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">17102 words used for storage of precomputed grid.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Two-electron integrals replicated using symmetry.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">MDV=   14763950080 using IRadAn=       1.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solving linear equations simultaneously, MaxMat=     364.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoF2E skips out because all densities are zero.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFJK:  IHMeth= 1 ICntrl=     500 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">IRaf= 700000000 NMat=     168 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   171 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">168 vectors produced by pass  0 Test12= 8.06D-14 1.00D-09 XBig12= 2.25D+02 4.57D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   168 AO Fock derivatives at one time.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">168 vectors produced by pass  1 Test12= 8.06D-14 1.00D-09 XBig12= 7.28D+01 2.44D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">168 vectors produced by pass  2 Test12= 8.06D-14 1.00D-09 XBig12= 1.29D+00 1.62D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">168 vectors produced by pass  3 Test12= 8.06D-14 1.00D-09 XBig12= 2.41D-02 1.23D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">168 vectors produced by pass  4 Test12= 8.06D-14 1.00D-09 XBig12= 1.53D-04 9.12D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">163 vectors produced by pass  5 Test12= 8.06D-14 1.00D-09 XBig12= 5.29D-07 4.91D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">67 vectors produced by pass  6 Test12= 8.06D-14 1.00D-09 XBig12= 1.22D-09 1.86D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">6 vectors produced by pass  7 Test12= 8.06D-14 1.00D-09 XBig12= 2.62D-12 9.65D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 8.06D-14 1.00D-09 XBig12= 7.28D-15 6.14D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.95D-14</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1079 with   171 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">FullF1:  Do perturbations      1 to       3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      316.54 Bohr**3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
</list>
</module>
<module cmlx:templateRef="l601.polariz">
<array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">346.024 -13.793 284.293 -4.564 -1.482 319.289</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">378.445 -19.482 311.194 -6.495 -5.149 382.707</array>
</module>
<module cmlx:templateRef="l716">
<list cmlx:templateRef="l716">
<scalar dataType="xsd:string" dictRef="g:l716">(Enter /apps/gaussian/g16c02/g16/l716.exe)</scalar>
</list>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT93429.800S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:string">Tue Jul  8 20:54:15 2025</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
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<array dataType="xsd:double" dictRef="g:alphavirt" size="840">0.01906 0.02294 0.03122 0.03262 0.03803 0.05301 0.05476 0.05703 0.06252 0.06553 0.06933 0.07230 0.07924 0.08320 0.08352 0.09239 0.09368 0.09532 0.09959 0.10300 0.10441 0.11374 0.11513 0.11893 0.11959 0.12192 0.12513 0.12593 0.13062 0.13568 0.14022 0.14210 0.14428 0.14764 0.15113 0.15529 0.15682 0.15897 0.16797 0.16955 0.17421 0.18675 0.18749 0.19133 0.19773 0.19907 0.20285 0.20577 0.21358 0.21879 0.22014 0.22197 0.22956 0.23214 0.24202 0.25241 0.25602 0.25956 0.26300 0.26496 0.26963 0.27483 0.27581 0.27887 0.28276 0.28907 0.29638 0.30298 0.30507 0.30798 0.31236 0.31446 0.31746 0.32404 0.32635 0.33416 0.34030 0.34253 0.34556 0.34614 0.34933 0.35616 0.35826 0.36035 0.36513 0.36964 0.37268 0.37835 0.38167 0.38392 0.38733 0.39184 0.39405 0.39620 0.39977 0.40302 0.40715 0.40768 0.40929 0.41552 0.41872 0.42153 0.42248 0.42447 0.42949 0.43315 0.43442 0.43846 0.44155 0.44443 0.44725 0.45202 0.45732 0.45988 0.46165 0.46197 0.46736 0.47084 0.47752 0.47904 0.48161 0.48280 0.49007 0.49337 0.49573 0.49791 0.50006 0.50504 0.50919 0.51436 0.52220 0.52717 0.53164 0.53633 0.53912 0.54344 0.54571 0.55759 0.55969 0.56567 0.56717 0.57301 0.57521 0.58751 0.59194 0.60145 0.60549 0.60880 0.61356 0.62018 0.63092 0.63490 0.64177 0.64491 0.64848 0.65264 0.65837 0.66426 0.67055 0.68178 0.68238 0.68786 0.69150 0.69429 0.70569 0.70829 0.71474 0.72143 0.72560 0.73361 0.73527 0.74039 0.75542 0.76051 0.76800 0.77661 0.78860 0.79301 0.79613 0.81190 0.81796 0.82122 0.82535 0.82978 0.83531 0.83939 0.84200 0.84549 0.85764 0.85995 0.86340 0.86829 0.86863 0.87554 0.88305 0.88750 0.89495 0.90124 0.90565 0.91444 0.91956 0.92568 0.93046 0.94007 0.94613 0.95067 0.95958 0.96155 0.97446 0.98285 0.98757 0.99341 0.99804 1.01542 1.01676 1.01913 1.03525 1.04590 1.05587 1.06374 1.07356 1.07935 1.08890 1.09408 1.09673 1.10059 1.10846 1.11944 1.12632 1.13825 1.14627 1.15269 1.15809 1.16705 1.17647 1.17962 1.19161 1.19830 1.20672 1.21175 1.21486 1.21524 1.22221 1.22887 1.23723 1.25597 1.26741 1.28320 1.28942 1.30354 1.31332 1.31528 1.32724 1.34094 1.35015 1.36242 1.36709 1.37268 1.39003 1.39336 1.39977 1.40600 1.41941 1.41973 1.42663 1.43100 1.43536 1.44138 1.44499 1.45533 1.45737 1.45903 1.47117 1.47488 1.48034 1.48403 1.49186 1.50083 1.51025 1.51181 1.51420 1.52583 1.53466 1.53517 1.53831 1.54840 1.55390 1.55971 1.56094 1.56294 1.56928 1.56982 1.57619 1.58371 1.58505 1.59109 1.59764 1.60365 1.60435 1.61150 1.61587 1.62522 1.62583 1.62954 1.63758 1.63878 1.64371 1.64832 1.64997 1.65846 1.66136 1.66807 1.67125 1.68558 1.68809 1.69340 1.69974 1.70336 1.72181 1.73029 1.73566 1.74241 1.75188 1.76042 1.76533 1.76605 1.77343 1.77644 1.77962 1.78759 1.80733 1.81032 1.81537 1.83453 1.84217 1.84931 1.85891 1.86114 1.87604 1.88373 1.88645 1.89398 1.89879 1.90715 1.91230 1.92604 1.93318 1.94002 1.95422 1.95926 1.96519 1.97277 1.97640 1.98358 1.99253 1.99533 2.00736 2.01025 2.01102 2.01950 2.03003 2.04567 2.04872 2.05723 2.06147 2.06698 2.07649 2.07975 2.09381 2.09660 2.10388 2.10864 2.11141 2.13069 2.14103 2.14630 2.14947 2.15909 2.16184 2.16875 2.17921 2.18748 2.19324 2.20311 2.20726 2.22629 2.23763 2.24004 2.24798 2.25887 2.26361 2.26798 2.26994 2.27797 2.29031 2.30041 2.30861 2.31746 2.32611 2.32755 2.33404 2.33814 2.34321 2.35633 2.35768 2.36461 2.36972 2.38104 2.38261 2.39174 2.39279 2.39752 2.40066 2.40688 2.41309 2.42450 2.42862 2.43305 2.43853 2.44215 2.44966 2.45386 2.45657 2.46533 2.47541 2.48340 2.49096 2.49396 2.49869 2.50833 2.51693 2.52631 2.53205 2.53396 2.53883 2.55561 2.56358 2.56598 2.57075 2.57235 2.58010 2.58600 2.59282 2.59719 2.60395 2.61167 2.61451 2.62651 2.63368 2.64315 2.64759 2.65324 2.66375 2.66508 2.66867 2.67429 2.68067 2.69164 2.69582 2.71174 2.72478 2.72880 2.73192 2.73968 2.74702 2.74901 2.75271 2.75916 2.76486 2.77118 2.77484 2.78088 2.78868 2.79469 2.79703 2.80734 2.80751 2.81329 2.82674 2.82987 2.83521 2.84695 2.85429 2.86631 2.87497 2.87702 2.88439 2.88744 2.89392 2.90606 2.90954 2.91367 2.92474 2.92797 2.93970 2.94708 2.95317 2.95640 2.96176 2.96718 2.97288 2.97506 2.97756 2.98855 2.99140 3.00147 3.00746 3.01013 3.01505 3.01610 3.02168 3.02725 3.03751 3.04049 3.04394 3.05266 3.05946 3.07376 3.07870 3.08442 3.09447 3.09965 3.10826 3.11697 3.12388 3.13339 3.13518 3.14182 3.14962 3.16596 3.17335 3.17820 3.17949 3.18252 3.18837 3.20074 3.20392 3.20668 3.21090 3.21532 3.22276 3.22863 3.23393 3.24888 3.25029 3.25912 3.26839 3.27803 3.28641 3.30480 3.31107 3.31879 3.33014 3.33185 3.33888 3.34264 3.34714 3.35657 3.35921 3.36737 3.37394 3.38458 3.38761 3.39828 3.40422 3.40831 3.41594 3.41624 3.42380 3.42901 3.43094 3.44576 3.45075 3.45307 3.46155 3.46670 3.47381 3.47615 3.48186 3.48798 3.49566 3.50627 3.50873 3.51118 3.51391 3.52564 3.53865 3.54170 3.55392 3.55818 3.56358 3.56897 3.58313 3.58723 3.59282 3.59840 3.60227 3.60765 3.61546 3.61810 3.62462 3.63744 3.64739 3.65241 3.66610 3.66966 3.67995 3.68425 3.70798 3.71258 3.71881 3.72356 3.73329 3.73644 3.74227 3.75934 3.76864 3.77755 3.79198 3.79980 3.80783 3.81637 3.82953 3.83001 3.85383 3.86624 3.87621 3.88584 3.90204 3.91538 3.91765 3.93096 3.93747 3.94454 3.95033 3.96371 3.97991 3.99588 4.00594 4.01461 4.03850 4.04662 4.06536 4.07170 4.08155 4.08881 4.10080 4.10472 4.12033 4.13856 4.14856 4.16404 4.16985 4.20788 4.21752 4.22266 4.23235 4.23926 4.24752 4.25510 4.26520 4.29358 4.30189 4.31278 4.34243 4.34341 4.35122 4.35981 4.37402 4.38107 4.38840 4.40482 4.41974 4.43221 4.43869 4.45816 4.47796 4.48511 4.49547 4.50658 4.51587 4.54353 4.56129 4.59255 4.65049 4.65963 4.66858 4.67491 4.69989 4.74961 4.78007 4.78378 4.79275 4.80276 4.84519 4.89104 4.90699 4.95640 4.97145 4.97529 4.97708 4.98455 5.04380 5.09107 5.14974 5.17541 5.22450 5.24506 5.25060 5.25544 5.25952 5.26554 5.29953 5.30551 5.31640 5.32739 5.33412 5.33948 5.36532 5.36902 5.38070 5.38819 5.39783 5.40215 5.40446 5.41337 5.42390 5.43022 5.43378 5.44868 5.45843 5.45944 5.46875 5.48369 5.48959 5.50705 5.51907 5.52500 5.53150 5.53483 5.54544 5.55646 5.56334 5.57504 5.58180 5.58822 5.59532 5.61069 5.62767 5.65489 5.66413 5.72591 5.75060 5.77411 5.78446 5.79705 5.80516 5.81046 5.85617 5.86477 5.87675 5.88248 5.90055 5.90592 5.91159 5.91685 5.93160 6.01101 6.01821 6.05221 6.06811 6.07800 6.09758 6.10575 6.13055 6.20550 6.24246 6.25347 6.40032 6.42847 6.43551 6.43803 6.43902 6.46314 6.47328 6.48861 6.51264 6.55500 6.56745 6.60761 6.61849 6.63659 6.65622 6.66523 6.72792 6.80623 6.81527 6.86999 6.88112 6.88800 6.90460 6.92506 6.93942 7.12616 7.14530 7.15764 7.18725 7.20408 7.21341 7.22027 7.29873 7.33394 7.39071 7.40997 7.62723 7.63945 22.51432 22.52028 22.53469 22.58049 22.58814 22.59575 22.61714 22.64051 22.64731 22.68091 22.74587 22.96829 23.00845 23.91934 32.54151 32.57192 32.72418 32.78772 43.97720 44.04589 44.08805 44.09907 44.13383 44.23091</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="56">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="56">C N C C H N H H H O C C H H N H H C C C H H H H H H H H H H O C C H H N H H C C C H H H H H O H H H H O H C O O</array>
<array dataType="xsd:double" dictRef="x:charge" size="56">0.346070 -0.772321 0.003637 -0.030467 0.124817 -0.583575 0.109755 0.114548 0.365743 -0.621484 0.050928 0.038808 0.072691 0.089120 0.161837 0.102618 0.118823 -0.136840 -0.213473 -0.203335 0.126738 0.122374 0.125307 0.151483 0.143089 0.034898 0.141560 0.128654 0.127263 0.384058 -0.674652 0.144694 0.068866 0.007558 0.060626 -0.296225 0.053508 0.078256 0.010556 -0.203862 0.121657 0.082242 0.059349 0.083365 0.102657 0.100299 -0.621729 0.053100 0.058849 0.370859 0.280480 -0.699508 0.367124 0.820810 -0.526582 -0.525622</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="24">1 2 3 4 6 10 11 12 15 18 19 20 31 32 33 36 39 40 41 47 52 54 55 56</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="24">C N C C N O C C N C C C O C C N C C C O O C O O</array>
<array dataType="xsd:double" dictRef="x:charge" size="24">0.460619 -0.772321 0.128454 0.079288 -0.583575 -0.255741 0.212739 0.260249 0.161837 0.237579 0.115997 0.194142 -0.290594 0.212879 0.200630 -0.296225 0.152147 0.082458 0.233606 -0.250869 -0.051904 0.820810 -0.526582 -0.525622</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
</module>
</property>
<property>
<module cmlx:templateRef="l716.dipole">
<array cmlx:templateRef="dipole" dataType="xsd:double" dictRef="x:d" size="3">1.10993243e+01 6.62459168e+00 6.50682430e-01</array>
</module>
</property>
<property>
<module cmlx:templateRef="l716.polarizability">
<array cmlx:templateRef="polariz" dataType="xsd:double" dictRef="cc:polarizability" size="6">3.46024250e+02 -1.37925293e+01 2.84292693e+02 -4.56364429e+00 -1.48179882e+00 3.19288944e+02</array>
</module>
</property>
<property dictRef="cc:frequencies">
<module cmlx:templateRef="l716.forcematrix">
<module cmlx:templateRef="lowfreq">
<array cmlx:templateRef="lowfreq" dataType="xsd:double" dictRef="g:1716.lowfreq" size="9">-251.4410 -11.0629 -4.5964 -0.0007 -0.0003 0.0002 7.3433 9.7100 14.2768</array>
</module>
<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
<array dataType="xsd:integer" dictRef="x:serial" size="162">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</array>
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