<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="gaussian.log">
<module dictRef="cc:jobList" id="jobList1">
<module cmlx:templateRef="job" dictRef="cc:job" id="job">
<module dictRef="cc:environment" id="environment">
<parameterList>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:hostname">
<scalar dataType="xsd:string">GINC-EXP-3-37</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">YUMCAO</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">Title Card Required</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
<parameter dictRef="cc:run.date">
<scalar dataType="xsd:string">29-Apr-2025</scalar>
</parameter>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:program.date">
<scalar dataType="xsd:string">3-Jul-2019</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<parameter dictRef="cc:nactiveatoms">
<scalar dataType="xsd:integer">50</scalar>
</parameter>
<parameter dictRef="cc:natoms">
<scalar dataType="xsd:integer">50</scalar>
</parameter>
<parameter dictRef="cc:betae">
<scalar dataType="xsd:integer">112</scalar>
</parameter>
<parameter dictRef="cc:alphae">
<scalar dataType="xsd:integer">112</scalar>
</parameter>
<parameter dictRef="cc:basiscount">
<scalar dataType="xsd:integer">547</scalar>
</parameter>
<parameter dictRef="cc:diffuse">
<scalar dataType="xsd:string">(5D, 7F)</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">def2SVP</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">144</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">144</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H19IrN4O2)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H19IrN4O2)]</scalar>
</parameter>
<parameter dictRef="cc:method">
<scalar dataType="xsd:string">RB3LYP</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">def2SVP</scalar>
</parameter>
<parameter dictRef="g:operation">
<scalar dataType="xsd:string">FOpt</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#opt=gdiis</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">freq</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">b3lyp</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">def2svp</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">em=gd3bj</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="mol" formalCharge="0" id="zmat" spinMultiplicity="1">
<atomArray>
<atom elementType="N" id="a1" x3="-0.70981" y3="2.01489" z3="-0.1519"/>
<atom elementType="N" id="a2" x3="1.79569" y3="0.54407" z3="-0.54095"/>
<atom elementType="N" id="a3" x3="0.32703" y3="-1.96561" z3="-0.49692"/>
<atom elementType="N" id="a4" x3="-2.15554" y3="-0.5172" z3="-0.00136"/>
<atom elementType="C" id="a5" x3="-1.97362" y3="2.50648" z3="0.02645"/>
<atom elementType="C" id="a6" x3="-1.91625" y3="3.95279" z3="0.03481"/>
<atom elementType="C" id="a7" x3="-0.60716" y3="4.3022" z3="-0.14218"/>
<atom elementType="C" id="a8" x3="0.14917" y3="3.07416" z3="-0.2605"/>
<atom elementType="C" id="a9" x3="1.52659" y3="2.98733" z3="-0.45815"/>
<atom elementType="C" id="a10" x3="2.28068" y3="1.82453" z3="-0.58865"/>
<atom elementType="C" id="a11" x3="3.71149" y3="1.7790" z3="-0.80996"/>
<atom elementType="C" id="a12" x3="4.06179" y3="0.46399" z3="-0.90407"/>
<atom elementType="C" id="a13" x3="2.84671" y3="-0.30916" z3="-0.7450"/>
<atom elementType="C" id="a14" x3="2.75465" y3="-1.69751" z3="-0.82122"/>
<atom elementType="C" id="a15" x3="1.59156" y3="-2.45858" z3="-0.71929"/>
<atom elementType="C" id="a16" x3="1.52355" y3="-3.89901" z3="-0.79652"/>
<atom elementType="C" id="a17" x3="0.2147" y3="-4.2528" z3="-0.61351"/>
<atom elementType="C" id="a18" x3="-0.53529" y3="-3.03322" z3="-0.42162"/>
<atom elementType="C" id="a19" x3="-1.90646" y3="-2.95505" z3="-0.1797"/>
<atom elementType="C" id="a20" x3="-2.65461" y3="-1.79331" z3="0.00438"/>
<atom elementType="C" id="a21" x3="-4.08908" y3="-1.73956" z3="0.20009"/>
<atom elementType="C" id="a22" x3="-4.43081" y3="-0.42143" z3="0.29565"/>
<atom elementType="C" id="a23" x3="-3.20925" y3="0.34601" z3="0.16167"/>
<atom elementType="C" id="a24" x3="-3.12767" y3="1.73733" z3="0.17725"/>
<atom elementType="H" id="a25" x3="-2.77841" y3="4.60542" z3="0.1601"/>
<atom elementType="H" id="a26" x3="-0.17541" y3="5.30023" z3="-0.19033"/>
<atom elementType="H" id="a27" x3="2.07112" y3="3.93088" z3="-0.51704"/>
<atom elementType="H" id="a28" x3="4.35261" y3="2.65557" z3="-0.88204"/>
<atom elementType="H" id="a29" x3="5.04858" y3="0.03703" z3="-1.07324"/>
<atom elementType="H" id="a30" x3="3.68409" y3="-2.24374" z3="-0.98984"/>
<atom elementType="H" id="a31" x3="2.37898" y3="-4.54905" z3="-0.97208"/>
<atom elementType="H" id="a32" x3="-0.21872" y3="-5.25152" z3="-0.60922"/>
<atom elementType="H" id="a33" x3="-2.4517" y3="-3.89991" z3="-0.14831"/>
<atom elementType="H" id="a34" x3="-4.74034" y3="-2.61077" z3="0.24448"/>
<atom elementType="H" id="a35" x3="-5.41986" y3="0.01134" z3="0.43578"/>
<atom elementType="H" id="a36" x3="-4.06405" y3="2.28107" z3="0.31323"/>
<atom elementType="Ir" id="a37" x3="-0.17499" y3="0.00592" z3="-0.23164"/>
<atom elementType="C" id="a38" x3="-0.4906" y3="0.27056" z3="-2.3405"/>
<atom elementType="H" id="a39" x3="0.19333" y3="1.02653" z3="-2.75597"/>
<atom elementType="H" id="a40" x3="-0.29183" y3="-0.68906" z3="-2.84663"/>
<atom elementType="H" id="a41" x3="-1.52754" y3="0.57349" z3="-2.55276"/>
<atom elementType="C" id="a42" x3="0.07351" y3="0.1036" z3="1.73101"/>
<atom elementType="C" id="a43" x3="1.36087" y3="0.37022" z3="2.40288"/>
<atom elementType="O" id="a44" x3="1.81162" y3="1.49082" z3="2.44613"/>
<atom elementType="O" id="a45" x3="2.04932" y3="-0.67465" z3="2.89424"/>
<atom elementType="C" id="a46" x3="1.44722" y3="-1.9700" z3="2.87663"/>
<atom elementType="H" id="a47" x3="0.88658" y3="-2.14713" z3="1.9474"/>
<atom elementType="H" id="a48" x3="-0.79376" y3="0.28037" z3="2.39372"/>
<atom elementType="H" id="a49" x3="2.26613" y3="-2.69995" z3="2.95009"/>
<atom elementType="H" id="a50" x3="0.7767" y3="-2.0947" z3="3.74215"/>
</atomArray>
<bondArray/>
<formula concise="C24H19IrN4O2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">568.4993999999999</scalar>
</property>
<list cmlx:templateRef="charge">
<list>
<scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
<scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
</list>
</list>
<formula convention="iupac:inchi" inline="InChI=1/24C.Ir.4N.2O.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;38;42;43;46;37;1;2;3;4;44;45;25;26;27;28;29;30;31;32;33;34;35;36;39;40;41;47;48;49;50/rA:50nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0IrC0H0H0H0C0C0O0O0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7098,2.0149,-.1519;1.7957,.5441,-.541;.327,-1.9656,-.4969;-2.1555,-.5172,-.0014;-1.9736,2.5065,.0265;-1.9163,3.9528,.0348;-.6072,4.3022,-.1422;.1492,3.0742,-.2605;1.5266,2.9873,-.4582;2.2807,1.8245,-.5887;3.7115,1.779,-.81;4.0618,.464,-.9041;2.8467,-.3092,-.745;2.7546,-1.6975,-.8212;1.5916,-2.4586,-.7193;1.5235,-3.899,-.7965;.2147,-4.2528,-.6135;-.5353,-3.0332,-.4216;-1.9065,-2.955,-.1797;-2.6546,-1.7933,.0044;-4.0891,-1.7396,.2001;-4.4308,-.4214,.2957;-3.2092,.346,.1617;-3.1277,1.7373,.1772;-2.7784,4.6054,.1601;-.1754,5.3002,-.1903;2.0711,3.9309,-.517;4.3526,2.6556,-.882;5.0486,.037,-1.0732;3.6841,-2.2437,-.9898;2.379,-4.5491,-.9721;-.2187,-5.2515,-.6092;-2.4517,-3.8999,-.1483;-4.7403,-2.6108,.2445;-5.4199,.0113,.4358;-4.064,2.2811,.3132;-.175,.0059,-.2316;-.4906,.2706,-2.3405;.1933,1.0265,-2.756;-.2918,-.6891,-2.8466;-1.5275,.5735,-2.5528;.0735,.1036,1.731;1.3609,.3702,2.4029;1.8116,1.4908,2.4461;2.0493,-.6746,2.8942;1.4472,-1.97,2.8766;.8866,-2.1471,1.9474;-.7938,.2804,2.3937;2.2661,-2.6999,2.9501;.7767,-2.0947,3.7422;</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="1">Output=ir_truncated_reactant.log</array>
</module>
<module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l1.end">
<array dataType="xsd:string" dictRef="g:kk" size="1">mem=64GB</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=32</array>
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#opt=gdiis freq b3lyp def2svp em=gd3bj</scalar>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=11,26=3,38=1/1,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=11,26=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=43,7=101,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=11,26=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">Title Card Required</scalar>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101"/>
<scalar dataType="xsd:string" dictRef="x:l101"/>
</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="57">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 14 14 15 16 16 17 17 18 19 19 20 21 21 22 22 23 24 37 37 38 38 38 42 42 43 43 45 46 46 46</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="57">5 8 37 10 13 37 15 18 37 20 23 37 6 24 7 25 8 26 9 10 27 11 12 28 13 29 14 15 30 16 17 31 18 32 19 20 33 21 22 34 23 35 24 36 38 42 39 40 41 43 48 44 45 46 47 49 50</array>
<array dataType="xsd:double" dictRef="cc:distance" size="57">1.3677 1.3681 2.0805 1.3701 1.369 2.0661 1.3753 1.3744 2.0517 1.3702 1.3719 2.0614 1.4475 1.3951 1.3664 1.0886 1.4471 1.0885 1.3942 1.392 1.091 1.4485 1.3641 1.0884 1.449 1.0884 1.3935 1.3937 1.0912 1.4441 1.3681 1.0886 1.4445 1.0887 1.3945 1.394 1.0913 1.4488 1.3651 1.0886 1.4488 1.0886 1.3938 1.0913 2.1487 1.9807 1.1009 1.103 1.1009 1.4764 1.1057 1.2086 1.3443 1.4286 1.0996 1.0995 1.1019</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
</list>
<list cmlx:templateRef="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="103">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="103">5 5 8 10 10 13 15 15 18 20 20 23 1 1 6 5 5 7 6 6 8 1 1 7 8 8 10 2 2 9 10 10 12 11 11 13 2 2 12 13 13 15 3 3 14 15 15 17 16 16 18 3 3 17 18 18 20 4 4 19 20 20 22 21 21 23 4 4 22 5 5 23 1 1 1 1 2 2 2 3 3 3 4 4 37 37 37 39 39 40 37 37 43 42 42 44 43 45 45 45 47 47 49</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="103">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 42 42 42 43 43 43 45 46 46 46 46 46 46</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="103">8 37 37 13 37 37 18 37 37 23 37 37 6 24 24 7 25 25 8 26 26 7 9 9 10 27 27 9 11 11 12 28 28 13 29 29 12 14 14 15 30 30 14 16 16 17 31 31 18 32 32 17 19 19 20 33 33 19 21 21 22 34 34 23 35 35 22 24 24 23 36 36 2 4 38 42 3 38 42 4 38 42 38 42 39 40 41 40 41 41 43 48 48 44 45 45 46 47 49 50 49 50 50</array>
<array dataType="xsd:double" dictRef="cc:angle" size="103">108.1935 126.1284 125.6767 107.7899 125.8931 126.3151 107.8961 126.1801 125.8614 107.803 125.9267 126.2682 108.8602 125.4739 125.6658 107.0212 124.6344 128.3443 107.1161 128.331 124.5529 108.8088 125.6849 125.5058 126.9048 116.5441 116.5511 125.8503 109.0016 125.1461 107.1273 124.516 128.3567 106.9455 128.4394 124.6134 109.1232 125.336 125.5222 126.5271 116.8031 116.6652 125.6895 108.8369 125.4566 107.208 124.5564 128.2354 107.2258 128.2138 124.5602 108.8316 125.6515 125.5105 126.6779 116.596 116.7173 125.4577 109.0652 125.4616 107.0469 124.6216 128.3274 107.094 128.3392 124.5644 108.9834 125.7661 125.2444 126.6959 116.652 116.65 89.9668 89.6438 83.1615 86.9424 89.8593 87.7699 90.9071 90.3253 91.5695 98.326 89.9868 91.2816 111.3299 108.4666 111.1897 108.1986 108.8708 108.7027 124.6955 120.2227 112.4765 120.5911 118.1978 121.1027 118.9749 111.7997 106.6932 110.4502 109.224 109.5897 109.0031</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="103">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
</list>
<list cmlx:templateRef="lll">
<array dataType="xsd:string" dictRef="g:symbol" size="6">A104 A105 A106 A107 A108 A109</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="6">1 2 38 1 2 38</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="6">37 37 37 37 37 37</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="6">3 4 42 3 4 42</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="6">2 1 1 2 1 1</array>
<array dataType="xsd:integer" dictRef="g:atom5" size="6">-1 -1 -1 -2 -2 -2</array>
<scalar dataType="xsd:double" dictRef="g:lll">179.8261</scalar>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="6">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">179.6106</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">170.1038</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">185.2663</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">177.7874</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">181.3319</scalar>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="173">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="173">8 8 37 37 5 5 37 37 5 5 5 5 8 8 8 8 13 13 37 37 10 10 37 37 10 10 10 10 13 13 13 13 18 18 37 37 15 15 37 37 15 15 15 15 18 18 18 18 23 23 37 37 20 20 37 37 20 20 20 20 23 23 23 23 1 1 24 24 1 1 6 6 5 5 25 25 6 6 26 26 1 1 7 7 8 8 27 27 2 2 9 9 10 10 28 28 11 11 29 29 2 2 12 12 13 13 30 30 3 3 14 14 15 15 31 31 16 16 32 32 3 3 17 17 18 18 33 33 4 4 19 19 20 20 34 34 21 21 35 35 4 4 22 22 1 1 1 2 2 2 3 3 3 4 4 4 1 1 2 2 3 3 4 4 37 37 48 48 42 44 43 43 43</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="173">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 42 42 42 42 43 43 45 45 45</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="173">5 5 5 5 8 8 8 8 37 37 37 37 37 37 37 37 10 10 10 10 13 13 13 13 37 37 37 37 37 37 37 37 15 15 15 15 18 18 18 18 37 37 37 37 37 37 37 37 20 20 20 20 23 23 23 23 37 37 37 37 37 37 37 37 6 6 6 6 24 24 24 24 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 38 38 38 38 38 38 38 38 38 38 38 38 42 42 42 42 42 42 42 42 43 43 43 43 45 45 46 46 46</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="173">6 24 6 24 7 9 7 9 2 4 38 42 2 4 38 42 9 11 9 11 12 14 12 14 1 3 38 42 1 3 38 42 14 16 14 16 17 19 17 19 2 4 38 42 2 4 38 42 19 21 19 21 22 24 22 24 1 3 38 42 1 3 38 42 7 25 7 25 23 36 23 36 8 26 8 26 1 9 1 9 10 27 10 27 2 11 2 11 12 28 12 28 13 29 13 29 2 14 2 14 15 30 15 30 3 16 3 16 17 31 17 31 18 32 18 32 3 19 3 19 20 33 20 33 4 21 4 21 22 34 22 34 23 35 23 35 4 24 4 24 5 36 5 36 39 40 41 39 40 41 39 40 41 39 40 41 43 48 43 48 43 48 43 48 44 45 44 45 46 46 47 49 50</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="173">-0.1305 179.9484 179.4622 -0.459 0.1296 -179.633 -179.4654 0.772 179.0585 1.2712 91.3006 -90.0313 -1.4178 -179.2052 -89.1758 89.4924 178.4398 -1.0514 -1.0892 179.4196 1.1549 -177.3429 -179.3186 2.1836 1.5641 176.2978 84.7216 -85.3774 -177.8794 -3.1457 -94.7218 95.1792 -178.1736 0.3893 -0.9204 177.6425 -0.3961 178.7223 -177.6604 1.458 2.5427 -179.6964 90.3079 -88.3535 179.3169 -2.9222 -92.9179 88.4207 177.7445 -0.8854 -1.7497 179.6203 0.8289 -178.3091 -179.679 1.183 177.7977 3.0668 94.6362 -95.2688 -1.6051 -176.336 -84.7665 85.3285 0.0809 -179.9962 -179.9981 -0.0752 -0.6602 179.8808 179.4316 -0.0274 -0.0014 -179.9814 -179.9205 0.0995 -0.0786 179.6845 179.9024 -0.3345 0.3883 -179.6299 -179.3356 0.6461 -0.2208 179.1908 179.7974 -0.791 0.5405 -179.4836 -178.9551 1.0208 0.1638 179.7068 -179.8108 -0.2678 -0.819 177.6753 179.616 -1.8897 0.7187 179.9088 -177.5374 1.6527 -1.4095 -179.7396 179.3994 1.0693 -0.2325 179.629 178.3345 -1.8039 -0.0112 179.8318 -179.866 -0.023 0.2514 -178.8685 -179.5988 1.2813 1.2552 -179.8645 -179.7699 -0.8896 -1.0907 177.3195 -179.9697 -1.5596 0.6046 179.9153 -178.0252 1.2854 -0.0897 179.3594 -179.3666 0.0826 -0.4519 178.6916 -179.9272 -0.7837 0.2746 179.7335 -178.7274 0.7316 61.195 -179.8658 -60.3909 -29.0391 89.9001 -150.625 -118.8371 0.1021 119.577 150.8379 -90.223 29.2519 -94.379 65.9143 -4.4608 155.8326 85.5298 -114.1769 176.0462 -23.6604 76.7926 -99.4635 -84.8271 98.9168 -6.6832 177.0807 39.7306 159.0822 -82.582</array>
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</list>
</module>
</module>
<module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
<list cmlx:templateRef="symmadaptcart">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">582</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">547</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="g:primbasis">948</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">582</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">3473.9663257440</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
<module 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">local minimum</scalar>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 21 out of a maximum of 300</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="144">0.00093 0.00166 0.00210 0.00525 0.00843 0.00993 0.01026 0.01198 0.01331 0.01473 0.01580 0.01597 0.01632 0.01790 0.01831 0.01834 0.01850 0.01931 0.01946 0.01965 0.01974 0.01996 0.02017 0.02040 0.02050 0.02077 0.02154 0.02156 0.02160 0.02166 0.02167 0.02177 0.02181 0.02192 0.02355 0.02537 0.02915 0.03472 0.03758 0.04401 0.04607 0.04973 0.05490 0.06140 0.07422 0.08714 0.09345 0.10334 0.10688 0.12355 0.12661 0.13707 0.15401 0.15749 0.15918 0.15988 0.15993 0.15995 0.15996 0.15998 0.15998 0.15999 0.16000 0.16000 0.16001 0.16002 0.16007 0.16035 0.16064 0.16429 0.16866 0.17866 0.18525 0.18569 0.19565 0.19755 0.20033 0.21354 0.22755 0.22800 0.22803 0.22849 0.23424 0.23707 0.23790 0.23862 0.23883 0.24814 0.24869 0.24913 0.24924 0.25989 0.29295 0.33030 0.33376 0.33521 0.33591 0.33599 0.33866 0.34658 0.34663 0.34676 0.34697 0.34789 0.34962 0.34971 0.34971 0.34972 0.34981 0.34989 0.34995 0.35001 0.35173 0.35324 0.35376 0.35391 0.35740 0.36711 0.37041 0.37347 0.37490 0.39709 0.40040 0.40506 0.40580 0.41684 0.43863 0.43916 0.44230 0.45002 0.45704 0.46380 0.46441 0.46678 0.47472 0.48324 0.48465 0.49357 0.50535 0.51045 0.51355 0.51611 0.55024 1.00282</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">0.00008264 0.00000001</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000001 0.00000001</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
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</list>
</module>
<module cmlx:templateRef="l103.itemconverge">
<list cmlx:templateRef="row">
<array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
<array dataType="xsd:double" dictRef="g:value" size="4">0.000006 0.000000 0.000761 0.000083</array>
<array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-5.747468e-10</scalar>
</list>
</module>
<module cmlx:templateRef="l103.optimizedparam">
<list cmlx:templateRef="completed">
<scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
<scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
</list>
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="57">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 14 14 15 16 16 17 17 18 19 19 20 21 21 22 22 23 24 37 37 38 38 38 42 42 43 43 45 46 46 46</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="57">5 8 37 10 13 37 15 18 37 20 23 37 6 24 7 25 8 26 9 10 27 11 12 28 13 29 14 15 30 16 17 31 18 32 19 20 33 21 22 34 23 35 24 36 38 42 39 40 41 43 48 44 45 46 47 49 50</array>
<array dataType="xsd:double" dictRef="cc:distance" size="57">1.368 1.3668 2.0831 1.3721 1.37 2.065 1.3754 1.3746 2.0481 1.3698 1.3718 2.0612 1.4477 1.3946 1.366 1.0885 1.4469 1.0884 1.3938 1.3915 1.0909 1.4486 1.3643 1.0884 1.4489 1.0885 1.3937 1.3942 1.0912 1.4439 1.3681 1.0886 1.444 1.0887 1.394 1.394 1.0913 1.4487 1.3652 1.0886 1.4489 1.0886 1.3944 1.0913 2.1497 1.976 1.1008 1.1033 1.1006 1.4779 1.1058 1.2082 1.3467 1.4284 1.0991 1.0975 1.1024</array>
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</list>
<list cmlx:templateRef="angle">
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<array dataType="xsd:integer" dictRef="g:atom1" size="103">5 5 8 10 10 13 15 15 18 20 20 23 1 1 6 5 5 7 6 6 8 1 1 7 8 8 10 2 2 9 10 10 12 11 11 13 2 2 12 13 13 15 3 3 14 15 15 17 16 16 18 3 3 17 18 18 20 4 4 19 20 20 22 21 21 23 4 4 22 5 5 23 1 1 1 1 2 2 2 3 3 3 4 4 37 37 37 39 39 40 37 37 43 42 42 44 43 45 45 45 47 47 49</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="103">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 42 42 42 43 43 43 45 46 46 46 46 46 46</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="103">8 37 37 13 37 37 18 37 37 23 37 37 6 24 24 7 25 25 8 26 26 7 9 9 10 27 27 9 11 11 12 28 28 13 29 29 12 14 14 15 30 30 14 16 16 17 31 31 18 32 32 17 19 19 20 33 33 19 21 21 22 34 34 23 35 35 22 24 24 23 36 36 2 4 38 42 3 38 42 4 38 42 38 42 39 40 41 40 41 41 43 48 48 44 45 45 46 47 49 50 49 50 50</array>
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</list>
<list cmlx:templateRef="lll">
<array dataType="xsd:string" dictRef="g:symbol" size="5">A104 A105 A106 A107 A108</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="5">1 2 38 1 2</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="5">37 37 37 37 37</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="5">3 4 42 3 4</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="5">2 1 1 2 1</array>
<array dataType="xsd:integer" dictRef="g:atom5" size="5">-1 -1 -1 -2 -2</array>
<scalar dataType="xsd:double" dictRef="g:lll">179.7587</scalar>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="5">-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="lll">
<scalar dataType="xsd:double" dictRef="g:lll">179.5405</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">167.5062</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">185.9551</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">178.2511</scalar>
</list>
<list cmlx:templateRef="dihed">
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</module>
</module>
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</module>
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</module>
<module cmlx:templateRef="l202.orient">
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<bondArray/>
<formula concise="C24H19IrN4O2"/>
<property dictRef="cml:molmass">
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<module cmlx:templateRef="l202.rotconst">
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<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
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<array dataType="xsd:double" dictRef="cc:octapole" size="10">19.4650 6.1404 18.2033 8.0152 9.0623 -12.8236 1.4711 27.3800 -23.7466 -17.4894</array>
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</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
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</property>
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4.695915 3.626498 4.358309 5.175959 5.620432 6.379532 6.026316 4.946988 4.698741 4.110100 4.603653 4.471489 3.869230 4.251500 4.481546 5.463139 5.862654 5.237842 5.850450 5.831951 6.931255 6.999941 5.964264 6.141502 7.285392 6.659179 5.387419 5.334728 5.108987 4.873625 6.046432 6.748172 6.709618 7.737265 7.859145 7.045155 3.935703 5.952610 6.184357 6.363889 6.647976 2.414540 1.346747 2.222037 0.000000 5.309127 4.024703 3.784543 5.016468 6.210776 7.195939 6.995349 5.826778 5.647592 4.873797 5.340483 4.874277 4.005798 3.896813 3.814299 4.495508 4.815103 4.402496 5.081167 5.345337 6.492756 6.833289 5.995388 6.484569 8.101508 7.743127 6.459756 6.206831 5.391963 4.439371 5.044173 5.598787 5.805933 7.158552 7.763297 7.423271 4.022969 6.031527 6.441906 6.220418 6.750231 2.714944 2.388587 3.503703 1.428354 0.000000 5.044885 3.399271 2.840749 4.594132 6.054122 7.131689 6.911915 5.625680 5.388692 4.453071 4.901126 4.261497 3.213878 2.885947 2.722762 3.445702 3.878040 3.543643 4.430662 4.863509 6.146998 6.594352 5.736857 6.325199 8.092954 7.703568 6.272575 5.866651 4.771837 3.472896 4.028660 4.744712 5.190336 6.811366 7.598102 7.334753 3.448517 5.283215 5.710176 5.339134 6.080957 2.695708 2.728140 3.855008 2.096821 1.099114 0.000000 3.157556 3.980550 3.756446 2.737995 3.489853 4.585554 4.886985 4.099342 4.715413 4.670064 5.848654 5.957163 4.888074 5.185366 4.743051 5.682211 5.433039 4.242255 4.130848 3.505431 4.264373 4.096653 3.165151 3.479747 5.318023 5.826519 5.646120 6.689398 6.878699 6.163644 6.634871 6.206811 5.006758 5.156583 4.878410 4.304565 2.694711 4.709546 5.309721 5.282479 4.949005 1.105835 2.152572 2.887334 3.014836 3.204643 3.391564 0.000000 6.347400 4.821547 4.622061 6.084671 7.278085 8.213202 7.940011 6.767966 6.454407 5.595275 5.827242 5.241158 4.561705 4.345900 4.396070 4.883991 5.331601 5.172262 5.933797 6.327996 7.468120 7.872826 7.080058 7.576067 9.119864 8.624106 7.182319 6.621786 5.565010 4.645416 5.224053 6.030068 6.562788 8.065523 8.797669 8.504031 5.058408 6.999415 7.359359 7.119579 7.770784 3.796825 3.265332 4.249486 2.028209 1.097480 1.794647 4.250676 0.000000 5.425436 4.663024 3.944923 4.691209 6.123556 7.186641 7.190002 6.129345 6.188401 5.570862 6.223372 5.827216 4.827816 4.641358 4.259396 4.788000 4.797465 4.276417 4.680545 4.869622 5.863630 6.239616 5.577193 6.177465 8.005993 8.010862 7.055822 7.109907 6.409192 5.262540 5.440043 5.456247 5.308690 6.455442 7.121873 7.042526 4.165787 6.240344 6.798360 6.438668 6.819310 2.679397 2.724837 3.875085 2.102204 1.102447 1.794363 2.782601 1.788426 0.000000</array>
</module>
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C24H19IrN4O2</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
</module>
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="N" id="a1" x3="0.265319" y3="-2.066657" z3="-0.287139">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a2" x3="-1.846829" y3="-0.065431" z3="-0.600195">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a3" x3="0.135533" y3="2.055137" z3="-0.410175">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a4" x3="2.224527" y3="0.079382" z3="0.051458">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a5" x3="1.384818" y3="-2.830613" z3="-0.101482">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a6" x3="1.015527" y3="-4.22796" z3="-0.184888">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a7" x3="-0.328996" y3="-4.272962" z3="-0.421926">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a8" x3="-0.796262" y3="-2.904945" z3="-0.48295">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a9" x3="-2.115011" y3="-2.509326" z3="-0.700002">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a10" x3="-2.596587" y3="-1.204753" z3="-0.749687">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a11" x3="-3.975732" y3="-0.833313" z3="-0.991259">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a12" x3="-4.029261" y3="0.529856" z3="-1.001114">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a13" x3="-2.6810" y3="1.007846" z3="-0.770562">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a14" x3="-2.284187" y3="2.343878" z3="-0.776672">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a15" x3="-0.983919" y3="2.824255" z3="-0.627063">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a16" x3="-0.59816" y3="4.215619" z3="-0.642885">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a17" x3="0.752125" y3="4.263493" z3="-0.42832">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a18" x3="1.209954" y3="2.902251" z3="-0.27787">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a19" x3="2.52367" y3="2.515545" z3="-0.017165">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a20" x3="2.992368" y3="1.210998" z3="0.130352">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a21" x3="4.372299" y3="0.832125" z3="0.355837">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a22" x3="4.410943" y3="-0.531936" z3="0.395272">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a23" x3="3.055449" y3="-1.0027" z3="0.194419">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a24" x3="2.67044" y3="-2.341296" z3="0.128264">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a25" x3="1.709963" y3="-5.058771" z3="-0.07355">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a26" x3="-0.964535" y3="-5.148214" z3="-0.542837">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a27" x3="-2.847887" y3="-3.306074" z3="-0.834506">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a28" x3="-4.788474" y3="-1.542354" z3="-1.137488">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a29" x3="-4.893893" y3="1.171406" z3="-1.161335">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a30" x3="-3.066299" y3="3.088737" z3="-0.932381">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a31" x3="-1.285204" y3="5.045223" z3="-0.800552">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a32" x3="1.394653" y3="5.14065" z3="-0.374091">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a33" x3="3.261562" y3="3.315259" z3="0.066139">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a34" x3="5.197962" y3="1.534273" z3="0.457622">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a35" x3="5.274925" y3="-1.178975" z3="0.536715">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a36" x3="3.459821" y3="-3.083491" z3="0.258443">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="Ir" id="a37" x3="0.18548" y3="0.014456" z3="-0.242806">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a38" x3="0.522861" y3="-0.220732" z3="-2.352791">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a39" x3="-0.305868" y3="-0.761686" z3="-2.834915">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a40" x3="0.590757" y3="0.787188" z3="-2.796461">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a41" x3="1.464772" y3="-0.755262" z3="-2.548931">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a42" x3="-0.067903" y3="-0.197646" z3="1.705364">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a43" x3="-1.336142" y3="-0.577284" z3="2.36241">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a44" x3="-1.770804" y3="-1.703105" z3="2.305071">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a45" x3="-2.022864" y3="0.394778" z3="2.992674">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a46" x3="-1.495612" y3="1.722252" z3="2.988547">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a47" x3="-1.418069" y3="2.120833" z3="1.967189">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a48" x3="0.809725" y3="-0.408488" z3="2.344259">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a49" x3="-2.200703" y3="2.331409" z3="3.568407">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a50" x3="-0.505792" y3="1.768917" z3="3.471731">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C24H19IrN4O2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">568.4993999999999</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/24C.Ir.4N.2O.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;38;42;43;46;37;1;2;3;4;44;45;25;26;27;28;29;30;31;32;33;34;35;36;39;40;41;47;48;49;50/rA:50nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0IrC0H0H0H0C0C0O0O0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2653,-2.0667,-.2871;-1.8468,-.0654,-.6002;.1355,2.0551,-.4102;2.2245,.0794,.0515;1.3848,-2.8306,-.1015;1.0155,-4.228,-.1849;-.329,-4.273,-.4219;-.7963,-2.9049,-.4829;-2.115,-2.5093,-.7;-2.5966,-1.2048,-.7497;-3.9757,-.8333,-.9913;-4.0293,.5299,-1.0011;-2.681,1.0078,-.7706;-2.2842,2.3439,-.7767;-.9839,2.8243,-.6271;-.5982,4.2156,-.6429;.7521,4.2635,-.4283;1.21,2.9023,-.2779;2.5237,2.5155,-.0172;2.9924,1.211,.1304;4.3723,.8321,.3558;4.4109,-.5319,.3953;3.0554,-1.0027,.1944;2.6704,-2.3413,.1283;1.71,-5.0588,-.0736;-.9645,-5.1482,-.5428;-2.8479,-3.3061,-.8345;-4.7885,-1.5424,-1.1375;-4.8939,1.1714,-1.1613;-3.0663,3.0887,-.9324;-1.2852,5.0452,-.8006;1.3947,5.1406,-.3741;3.2616,3.3153,.0661;5.198,1.5343,.4576;5.2749,-1.179,.5367;3.4598,-3.0835,.2584;.1855,.0145,-.2428;.5229,-.2207,-2.3528;-.3059,-.7617,-2.8349;.5908,.7872,-2.7965;1.4648,-.7553,-2.5489;-.0679,-.1976,1.7054;-1.3361,-.5773,2.3624;-1.7708,-1.7031,2.3051;-2.0229,.3948,2.9927;-1.4956,1.7223,2.9885;-1.4181,2.1208,1.9672;.8097,-.4085,2.3443;-2.2007,2.3314,3.5684;-.5058,1.7689,3.4717;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1899691 0.1864026 0.1247052</array>
</module>
</module>
<module cmlx:templateRef="l401"/>
<module cmlx:templateRef="l716.forces">
<list cmlx:templateRef="force">
<array dataType="xsd:integer" dictRef="x:serial" size="50">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</array>
<array dataType="xsd:integer" dictRef="x:elementType" size="50">7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 77 6 1 1 1 6 6 8 8 6 1 1 1 1</array>
<list>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000041179 0.000024480 0.000026826</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000014721 -0.000068585 0.000018919</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000003535 -0.000060969 -0.000098147</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000013076 -0.000013993 -0.000015764</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000021546 -0.000004685 0.000026030</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000036772 0.000004000 0.000040568</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000036397 -0.000009608 0.000046897</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000025138 -0.000009368 0.000022536</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000022196 -0.000030273 0.000039664</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000021190 -0.000007670 0.000022438</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000019706 -0.000038159 0.000005329</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000002673 -0.000038337 -0.000021386</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000012652 -0.000038191 -0.000010971</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000010498 -0.000018276 -0.000039973</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000012316 -0.000011119 -0.000060875</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000018683 -0.000017666 -0.000094721</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000041601 -0.000011898 -0.000083983</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000020071 -0.000001110 -0.000056684</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000015144 -0.000000465 -0.000038059</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002629 -0.000015572 0.000001607</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006137 0.000013320 -0.000005504</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000007473 0.000010883 0.000025792</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000025806 0.000001631 0.000041970</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000016182 0.000002641 0.000032327</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001601 -0.000006394 0.000005673</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000010024 0.000002357 0.000003261</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006503 0.000006259 -0.000004238</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003725 0.000009485 -0.000005001</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000001984 0.000011717 -0.000000116</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000315 0.000018086 0.000030441</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000018842 0.000018582 0.000025384</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000011656 0.000001805 0.000010152</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">0.000006130 0.000025018 0.000140980</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">0.000031376 -0.000215743 -0.000080751</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000197225 0.000053939 0.000023206</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000013520 -0.000138156 0.000245053</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000158354 0.000193549 -0.000085338</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000146152 0.000459443 -0.000012299</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000323238 -0.000280407 0.000140237</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001091361 -0.000485515 0.000519811</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000051278 -0.000112396 -0.000219812</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000010261 0.000045354 -0.000077620</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000970957 0.000974912 -0.000303418</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000297476 -0.000089861 0.000050127</array>
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</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.001091361</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000178607</scalar>
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</module>
<module cmlx:templateRef="l50X">
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<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1399.07839836</scalar>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT57322.200S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2025-04-29T23:28:49.000</scalar>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="50">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="50">N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H Ir C H H H C C O O C H H H H</array>
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</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
</module>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
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<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="50">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="50">N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H Ir C H H H C C O O C H H H H</array>
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</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
</module>
</property>
<property dictRef="cc:forces">
<scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
</property>
<property dictRef="cc:multipole">
<list cmlx:templateRef="multipole">
<array dataType="xsd:double" dictRef="cc:dipole" size="3">1.3130 2.4084 0.7162</array>
<scalar dataType="xsd:double" dictRef="x:dipole">2.8350</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-177.2060 -171.5116 -205.2392</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.2557 11.6160 7.7215</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.4463 13.1407 -20.5870 -5.2557 11.6160 7.7215</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">25.2794 3.7604 19.4958 6.9017 6.7720 -24.2340 9.5281 25.4823 -14.5457 -19.1802</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5161.0578 -5028.4971 -1924.6673 -11.1081 108.4739 -1.1197 16.9625 -29.1179 64.4653 -1635.3561 -1354.3485 -1305.6884 25.2403 36.6908 -46.3411</array>
</list>
</property>
<property dictRef="cc:virtualorbs">
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<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;38;42;43;46;37;1;2;3;4;44;45;25;26;27;28;29;30;31;32;33;34;35;36;39;40;41;47;48;49;50/rA:50nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0IrC0H0H0H0C0C0O0O0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6842,1.9656,-.1271;1.7966,.4618,-.512;.2839,-2.0227,-.5483;-2.172,-.5509,-.0164;-1.9392,2.4713,.0747;-1.8604,3.9165,.1074;-.5488,4.25,-.0783;.1882,3.0133,-.2233;1.5638,2.9097,-.4223;2.3017,1.737,-.5509;3.732,1.6711,-.7704;4.0619,.3518,-.8786;2.8349,-.4046,-.7314;2.7184,-1.7884,-.8497;1.5404,-2.531,-.7817;1.4462,-3.9659,-.9134;.13,-4.3015,-.7505;-.5981,-3.0766,-.5166;-1.9678,-2.9842,-.2745;-2.6949,-1.8166,-.048;-4.1272,-1.7424,.1561;-4.4434,-.4216,.2943;-3.2084,.3269,.1764;-3.1026,1.7165,.2225;-2.7114,4.579,.255;-.1024,5.242,-.1121;2.1217,3.8458,-.472;4.3861,2.5386,-.8354;5.042,-.0877,-1.0551;3.6386,-2.3458,-1.0322;2.2907,-4.625,-1.1074;-.3215,-5.2915,-.7836;-2.529,-3.9202,-.2762;-4.7946,-2.6023,.1768;-5.4235,.025,.4525;-4.0288,2.2719,.3791;-.1835,-.0537,-.2332;-.5204,.275,-2.3307;.1902,1.0082,-2.7423;-.3731,-.6876,-2.8494;-1.5474,.6227,-2.52;-.0167,.0502,1.733;1.1347,.6242,2.4604;1.3322,1.8154,2.5013;1.9924,-.2364,3.0412;1.7465,-1.6383,2.9209;1.7716,-1.9622,1.8709;-.9311,.0288,2.3544;2.5493,-2.137,3.4789;.7776,-1.9214,3.3643;</scalar>
</formula>
</molecule>
</module>
</module>
<module cmlx:templateRef="job" dictRef="cc:job" id="job">
<module dictRef="cc:environment" id="environment">
<parameterList>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:hostname">
<scalar dataType="xsd:string">GINC-EXP-3-37</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">YUMCAO</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">Title Card Required</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">144</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H19IrN4O2)]</scalar>
</parameter>
<parameter dictRef="cc:method">
<scalar dataType="xsd:string">RB3LYP</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">def2SVP</scalar>
</parameter>
<parameter dictRef="g:operation">
<scalar dataType="xsd:string">Freq</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#N</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">Geom=AllCheck</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">Guess=TCheck</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">SCRF=Check</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">GenChk</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">RB3LYP/def2SVP</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">Freq</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="N" id="a1" x3="-0.684232" y3="1.96557" z3="-0.127116">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a2" x3="1.796629" y3="0.461823" z3="-0.512029">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a3" x3="0.283889" y3="-2.022724" z3="-0.548336">
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<scalar dataType="xsd:integer">0</scalar>
</property>
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<atom elementType="N" id="a4" x3="-2.172026" y3="-0.550943" z3="-0.0164">
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
</property>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a7" x3="-0.548756" y3="4.249956" z3="-0.078276">
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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>
<atom elementType="C" id="a10" x3="2.301655" y3="1.736963" z3="-0.550854">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a11" x3="3.731977" y3="1.671145" z3="-0.770432">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a12" x3="4.061935" y3="0.351822" z3="-0.878632">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a14" x3="2.718427" y3="-1.788385" z3="-0.84974">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
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<scalar dataType="xsd:integer">0</scalar>
</property>
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<scalar dataType="xsd:integer">0</scalar>
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</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a19" x3="-1.96782" y3="-2.984208" z3="-0.274497">
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a29" x3="5.041978" y3="-0.087749" z3="-1.055094">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a30" x3="3.638625" y3="-2.34579" z3="-1.032205">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a31" x3="2.290652" y3="-4.625009" z3="-1.107363">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a32" x3="-0.321533" y3="-5.291545" z3="-0.7836">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a33" x3="-2.529039" y3="-3.920154" z3="-0.276244">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a34" x3="-4.794581" y3="-2.602251" z3="0.176818">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a35" x3="-5.423535" y3="0.024974" z3="0.4525">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a36" x3="-4.028838" y3="2.271893" z3="0.379076">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="Ir" id="a37" x3="-0.183495" y3="-0.053684" z3="-0.233189">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a38" x3="-0.520398" y3="0.275013" z3="-2.330718">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a39" x3="0.19018" y3="1.008188" z3="-2.742301">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a40" x3="-0.373111" y3="-0.687587" z3="-2.849432">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a41" x3="-1.547352" y3="0.622746" z3="-2.520022">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a42" x3="-0.016667" y3="0.05021" z3="1.733008">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a43" x3="1.134716" y3="0.62422" z3="2.460398">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a44" x3="1.332246" y3="1.815435" z3="2.501343">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a45" x3="1.992416" y3="-0.23643" z3="3.041223">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a46" x3="1.746482" y3="-1.638301" z3="2.920929">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a47" x3="1.771623" y3="-1.96221" z3="1.870928">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a48" x3="-0.931143" y3="0.028769" z3="2.354415">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a49" x3="2.549308" y3="-2.136952" z3="3.478855">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a50" x3="0.777619" y3="-1.921416" z3="3.364257">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C24H19IrN4O2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">568.4993999999999</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/24C.Ir.4N.2O.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;38;42;43;46;37;1;2;3;4;44;45;25;26;27;28;29;30;31;32;33;34;35;36;39;40;41;47;48;49;50/rA:50nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0IrC0H0H0H0C0C0O0O0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6842,1.9656,-.1271;1.7966,.4618,-.512;.2839,-2.0227,-.5483;-2.172,-.5509,-.0164;-1.9392,2.4713,.0747;-1.8604,3.9165,.1074;-.5488,4.25,-.0783;.1882,3.0133,-.2233;1.5638,2.9097,-.4223;2.3017,1.737,-.5509;3.732,1.6711,-.7704;4.0619,.3518,-.8786;2.8349,-.4046,-.7314;2.7184,-1.7884,-.8497;1.5404,-2.531,-.7817;1.4462,-3.9659,-.9134;.13,-4.3015,-.7505;-.5981,-3.0766,-.5166;-1.9678,-2.9842,-.2745;-2.6949,-1.8166,-.048;-4.1272,-1.7424,.1561;-4.4434,-.4216,.2943;-3.2084,.3269,.1764;-3.1026,1.7165,.2225;-2.7114,4.579,.255;-.1024,5.242,-.1121;2.1217,3.8458,-.472;4.3861,2.5386,-.8354;5.042,-.0877,-1.0551;3.6386,-2.3458,-1.0322;2.2907,-4.625,-1.1074;-.3215,-5.2915,-.7836;-2.529,-3.9202,-.2762;-4.7946,-2.6023,.1768;-5.4235,.025,.4525;-4.0288,2.2719,.3791;-.1835,-.0537,-.2332;-.5204,.275,-2.3307;.1902,1.0082,-2.7423;-.3731,-.6876,-2.8494;-1.5474,.6227,-2.52;-.0167,.0502,1.733;1.1347,.6242,2.4604;1.3322,1.8154,2.5013;1.9924,-.2364,3.0412;1.7465,-1.6383,2.9209;1.7716,-1.9622,1.8709;-.9311,.0288,2.3544;2.5493,-2.137,3.4789;.7776,-1.9214,3.3643;</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">Title Card Required</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>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101">Charge =  0 Multiplicity = 1</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="57">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 14 14 15 16 16 17 17 18 19 19 20 21 21 22 22 23 24 37 37 38 38 38 42 42 43 43 45 46 46 46</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="57">5 8 37 10 13 37 15 18 37 20 23 37 6 24 7 25 8 26 9 10 27 11 12 28 13 29 14 15 30 16 17 31 18 32 19 20 33 21 22 34 23 35 24 36 38 42 39 40 41 43 48 44 45 46 47 49 50</array>
<array dataType="xsd:double" dictRef="cc:distance" size="57">1.368 1.3668 2.0831 1.3721 1.37 2.065 1.3754 1.3746 2.0481 1.3698 1.3718 2.0612 1.4477 1.3946 1.366 1.0885 1.4469 1.0884 1.3938 1.3915 1.0909 1.4486 1.3643 1.0884 1.4489 1.0885 1.3937 1.3942 1.0912 1.4439 1.3681 1.0886 1.444 1.0887 1.394 1.394 1.0913 1.4487 1.3652 1.0886 1.4489 1.0886 1.3944 1.0913 2.1497 1.976 1.1008 1.1033 1.1006 1.4779 1.1058 1.2082 1.3467 1.4284 1.0991 1.0975 1.1024</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="103">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="103">5 5 8 10 10 13 15 15 18 20 20 23 1 1 6 5 5 7 6 6 8 1 1 7 8 8 10 2 2 9 10 10 12 11 11 13 2 2 12 13 13 15 3 3 14 15 15 17 16 16 18 3 3 17 18 18 20 4 4 19 20 20 22 21 21 23 4 4 22 5 5 23 1 1 1 1 2 2 2 3 3 3 4 4 37 37 37 39 39 40 37 37 43 42 42 44 43 45 45 45 47 47 49</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="103">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 42 42 42 43 43 43 45 46 46 46 46 46 46</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="103">8 37 37 13 37 37 18 37 37 23 37 37 6 24 24 7 25 25 8 26 26 7 9 9 10 27 27 9 11 11 12 28 28 13 29 29 12 14 14 15 30 30 14 16 16 17 31 31 18 32 32 17 19 19 20 33 33 19 21 21 22 34 34 23 35 35 22 24 24 23 36 36 2 4 38 42 3 38 42 4 38 42 38 42 39 40 41 40 41 41 43 48 48 44 45 45 46 47 49 50 49 50 50</array>
<array dataType="xsd:double" dictRef="cc:angle" size="103">108.2131 125.9015 125.8759 107.7139 126.0695 126.1901 107.8629 126.1491 125.9512 107.8252 126.0698 126.1038 108.8113 125.5072 125.6814 107.0297 124.6151 128.3552 107.0997 128.3538 124.5459 108.8459 125.6691 125.4844 126.8062 116.5855 116.6049 125.8377 108.9961 125.159 107.144 124.4918 128.3636 106.9757 128.4 124.6194 109.1433 125.3232 125.4831 126.5371 116.8014 116.6514 125.6838 108.8516 125.4494 107.1987 124.5618 128.2395 107.2344 128.2094 124.5562 108.85 125.7071 125.4336 126.6005 116.6274 116.7664 125.3474 109.0785 125.5555 107.0245 124.6343 128.3375 107.1071 128.3227 124.5669 108.9551 125.806 125.2244 126.8083 116.6046 116.583 89.7357 89.8048 82.1717 85.3345 90.023 88.8743 92.3084 90.2525 91.8697 100.6254 89.3305 89.3973 111.4371 107.7222 111.2452 108.6096 109.1201 108.6227 125.1643 119.2296 112.037 121.8021 117.4009 120.7536 118.7658 111.454 106.0913 111.6844 109.5738 109.1828 108.7697</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="103">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="lll">
<array dataType="xsd:string" dictRef="g:symbol" size="6">A104 A105 A106 A107 A108 A109</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="6">1 2 38 1 2 38</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="6">37 37 37 37 37 37</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="6">3 4 42 3 4 42</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="6">2 1 1 2 1 1</array>
<array dataType="xsd:integer" dictRef="g:atom5" size="6">-1 -1 -1 -2 -2 -2</array>
<scalar dataType="xsd:double" dictRef="g:lll">179.7587</scalar>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="6">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="lll">
<scalar dataType="xsd:double" dictRef="g:lll">179.5405</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">167.5062</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">185.9551</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">178.2511</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">178.7623</scalar>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="173">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="173">8 8 37 37 5 5 37 37 5 5 5 5 8 8 8 8 13 13 37 37 10 10 37 37 10 10 10 10 13 13 13 13 18 18 37 37 15 15 37 37 15 15 15 15 18 18 18 18 23 23 37 37 20 20 37 37 20 20 20 20 23 23 23 23 1 1 24 24 1 1 6 6 5 5 25 25 6 6 26 26 1 1 7 7 8 8 27 27 2 2 9 9 10 10 28 28 11 11 29 29 2 2 12 12 13 13 30 30 3 3 14 14 15 15 31 31 16 16 32 32 3 3 17 17 18 18 33 33 4 4 19 19 20 20 34 34 21 21 35 35 4 4 22 22 1 1 1 2 2 2 3 3 3 4 4 4 1 1 2 2 3 3 4 4 37 37 48 48 42 44 43 43 43</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="173">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 42 42 42 42 43 43 45 45 45</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="173">5 5 5 5 8 8 8 8 37 37 37 37 37 37 37 37 10 10 10 10 13 13 13 13 37 37 37 37 37 37 37 37 15 15 15 15 18 18 18 18 37 37 37 37 37 37 37 37 20 20 20 20 23 23 23 23 37 37 37 37 37 37 37 37 6 6 6 6 24 24 24 24 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 38 38 38 38 38 38 38 38 38 38 38 38 42 42 42 42 42 42 42 42 43 43 43 43 45 45 46 46 46</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="173">6 24 6 24 7 9 7 9 2 4 38 42 2 4 38 42 9 11 9 11 12 14 12 14 1 3 38 42 1 3 38 42 14 16 14 16 17 19 17 19 2 4 38 42 2 4 38 42 19 21 19 21 22 24 22 24 1 3 38 42 1 3 38 42 7 25 7 25 23 36 23 36 8 26 8 26 1 9 1 9 10 27 10 27 2 11 2 11 12 28 12 28 13 29 13 29 2 14 2 14 15 30 15 30 3 16 3 16 17 31 17 31 18 32 18 32 3 19 3 19 20 33 20 33 4 21 4 21 22 34 22 34 23 35 23 35 4 24 4 24 5 36 5 36 39 40 41 39 40 41 39 40 41 39 40 41 43 48 43 48 43 48 43 48 44 45 44 45 46 46 47 49 50</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="173">0.0538 179.9632 178.9852 -1.1054 -0.1319 179.6 -179.0636 0.6683 -179.4187 2.3302 91.6813 -87.081 -0.6715 -178.9226 -89.5715 91.6662 177.5173 -1.5449 -0.6984 -179.7606 1.6819 -175.8496 179.8948 2.3633 0.6837 174.7286 82.8591 -84.6362 -177.2101 -3.1652 -95.0347 97.47 -178.1747 0.4673 -0.2827 178.3592 -0.4823 178.4591 -178.3795 0.5619 2.1829 -179.6042 91.0574 -90.1701 179.7042 -2.083 -91.4214 87.3512 177.5272 -0.9726 -2.086 179.4141 0.9713 -177.6995 -179.4156 1.9136 176.8443 2.804 94.6709 -97.8194 -2.7 -176.7403 -84.8734 82.6363 0.0488 -179.9389 -179.8603 0.1519 -0.8633 179.8998 179.031 -0.2058 -0.1253 -179.8402 179.8618 0.147 0.1629 -179.5697 179.8914 0.1588 -0.4273 -179.7307 179.2611 -0.0423 0.4411 179.3565 179.7444 -1.3402 0.8109 -179.4532 -178.2592 1.4767 0.2163 179.4293 -179.506 -0.2931 -1.1795 176.3471 179.57 -2.9034 0.7241 179.5165 -176.4117 2.3806 -1.8601 179.7176 179.346 0.9236 -0.2722 179.6843 178.3738 -1.6698 -0.0242 179.9971 -179.9786 0.0427 0.3131 -178.6319 -179.7072 1.3478 1.3392 -179.5618 -179.8904 -0.7914 -0.5064 177.7509 -179.6042 -1.347 0.5999 179.9428 -177.8961 1.4468 -0.0005 179.3531 -179.3112 0.0424 -0.5978 178.0826 -179.9819 -1.3015 0.4378 179.6748 -178.0233 1.2137 62.7928 -178.1691 -59.2266 -27.0952 91.943 -149.1146 -117.0815 1.9567 120.8992 152.6878 -88.2741 30.6684 -78.1419 78.8039 11.4042 168.35 101.861 -101.1932 -167.9952 -11.0494 72.9132 -104.7073 -85.453 96.9266 0.1392 -177.5076 61.8327 -178.9578 -60.5923</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="173">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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">local minimum</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="144">0.00043 0.00102 0.00157 0.00406 0.00512 0.00724 0.00741 0.00763 0.00836 0.00958 0.00978 0.01022 0.01164 0.01420 0.01433 0.01436 0.01439 0.01529 0.01591 0.01593 0.01602 0.01793 0.01901 0.01959 0.01990 0.01998 0.02019 0.02092 0.02128 0.02267 0.02641 0.02869 0.02894 0.02993 0.03138 0.03232 0.03352 0.03956 0.04242 0.04334 0.04344 0.04406 0.05180 0.05560 0.05745 0.06808 0.07051 0.07834 0.08351 0.08395 0.08575 0.09044 0.09339 0.09357 0.09394 0.09467 0.09712 0.09880 0.10141 0.10236 0.10262 0.10319 0.10462 0.10971 0.11540 0.11700 0.11752 0.12110 0.12358 0.12671 0.14172 0.14200 0.14223 0.14323 0.16446 0.16512 0.16562 0.16620 0.17182 0.18127 0.18648 0.18905 0.19922 0.21048 0.21131 0.21328 0.21407 0.21477 0.21894 0.22184 0.22611 0.23275 0.25860 0.27088 0.27404 0.27699 0.29529 0.30631 0.32106 0.32325 0.32952 0.33170 0.33283 0.33699 0.33719 0.34083 0.34186 0.34435 0.34580 0.34787 0.35296 0.35616 0.35950 0.36130 0.36208 0.36260 0.36441 0.36561 0.36654 0.36799 0.36928 0.36942 0.37019 0.37034 0.37135 0.37183 0.37928 0.40276 0.40370 0.40955 0.43016 0.43133 0.44303 0.44511 0.46274 0.46429 0.46552 0.46740 0.47296 0.53568 0.54280 0.54500 0.54602 0.88757</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 80.80 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">0.00012984 0.00000002</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">
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</list>
</module>
<module cmlx:templateRef="l103.itemconverge">
<list cmlx:templateRef="row">
<array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
<array dataType="xsd:double" dictRef="g:value" size="4">0.000006 0.000001 0.001078 0.000130</array>
<array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-1.010918e-09</scalar>
</list>
</module>
<module cmlx:templateRef="l103.optimizedparam">
<list cmlx:templateRef="completed">
<scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
<scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
</list>
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="57">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 14 14 15 16 16 17 17 18 19 19 20 21 21 22 22 23 24 37 37 38 38 38 42 42 43 43 45 46 46 46</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="57">5 8 37 10 13 37 15 18 37 20 23 37 6 24 7 25 8 26 9 10 27 11 12 28 13 29 14 15 30 16 17 31 18 32 19 20 33 21 22 34 23 35 24 36 38 42 39 40 41 43 48 44 45 46 47 49 50</array>
<array dataType="xsd:double" dictRef="cc:distance" size="57">1.368 1.3668 2.0831 1.3721 1.37 2.065 1.3754 1.3746 2.0481 1.3698 1.3718 2.0612 1.4477 1.3946 1.366 1.0885 1.4469 1.0884 1.3938 1.3915 1.0909 1.4486 1.3643 1.0884 1.4489 1.0885 1.3937 1.3942 1.0912 1.4439 1.3681 1.0886 1.444 1.0887 1.394 1.394 1.0913 1.4487 1.3652 1.0886 1.4489 1.0886 1.3944 1.0913 2.1497 1.976 1.1008 1.1033 1.1006 1.4779 1.1058 1.2082 1.3467 1.4284 1.0991 1.0975 1.1024</array>
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</list>
<list cmlx:templateRef="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="103">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="103">5 5 8 10 10 13 15 15 18 20 20 23 1 1 6 5 5 7 6 6 8 1 1 7 8 8 10 2 2 9 10 10 12 11 11 13 2 2 12 13 13 15 3 3 14 15 15 17 16 16 18 3 3 17 18 18 20 4 4 19 20 20 22 21 21 23 4 4 22 5 5 23 1 1 1 1 2 2 2 3 3 3 4 4 37 37 37 39 39 40 37 37 43 42 42 44 43 45 45 45 47 47 49</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="103">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 42 42 42 43 43 43 45 46 46 46 46 46 46</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="103">8 37 37 13 37 37 18 37 37 23 37 37 6 24 24 7 25 25 8 26 26 7 9 9 10 27 27 9 11 11 12 28 28 13 29 29 12 14 14 15 30 30 14 16 16 17 31 31 18 32 32 17 19 19 20 33 33 19 21 21 22 34 34 23 35 35 22 24 24 23 36 36 2 4 38 42 3 38 42 4 38 42 38 42 39 40 41 40 41 41 43 48 48 44 45 45 46 47 49 50 49 50 50</array>
<array dataType="xsd:double" dictRef="cc:angle" size="103">108.2131 125.9015 125.8759 107.7139 126.0695 126.1901 107.8629 126.1491 125.9512 107.8252 126.0698 126.1038 108.8113 125.5072 125.6814 107.0297 124.6151 128.3552 107.0997 128.3538 124.5459 108.8459 125.6691 125.4844 126.8062 116.5855 116.6049 125.8377 108.9961 125.159 107.144 124.4918 128.3636 106.9757 128.4 124.6194 109.1433 125.3232 125.4831 126.5371 116.8014 116.6514 125.6838 108.8516 125.4494 107.1987 124.5618 128.2395 107.2344 128.2094 124.5562 108.85 125.7071 125.4336 126.6005 116.6274 116.7664 125.3474 109.0785 125.5555 107.0245 124.6343 128.3375 107.1071 128.3227 124.5669 108.9551 125.806 125.2244 126.8083 116.6046 116.583 89.7357 89.8048 82.1717 85.3345 90.023 88.8743 92.3084 90.2525 91.8697 100.6254 89.3305 89.3973 111.4371 107.7222 111.2452 108.6096 109.1201 108.6227 125.1643 119.2296 112.037 121.8021 117.4009 120.7536 118.7658 111.454 106.0913 111.6844 109.5738 109.1828 108.7697</array>
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</list>
<list cmlx:templateRef="lll">
<array dataType="xsd:string" dictRef="g:symbol" size="5">A104 A105 A106 A107 A108</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="5">1 2 38 1 2</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="5">37 37 37 37 37</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="5">3 4 42 3 4</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="5">2 1 1 2 1</array>
<array dataType="xsd:integer" dictRef="g:atom5" size="5">-1 -1 -1 -2 -2</array>
<scalar dataType="xsd:double" dictRef="g:lll">179.7587</scalar>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="5">-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="lll">
<scalar dataType="xsd:double" dictRef="g:lll">179.5405</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">167.5062</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">185.9551</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">178.2511</scalar>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="172">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="172">8 8 37 37 5 5 37 37 5 5 5 5 8 8 8 8 13 13 37 37 10 10 37 37 10 10 10 10 13 13 13 13 18 18 37 37 15 15 37 37 15 15 15 15 18 18 18 18 23 23 37 37 20 20 37 37 20 20 20 20 23 23 23 23 1 1 24 24 1 1 6 6 5 5 25 25 6 6 26 26 1 1 7 7 8 8 27 27 2 2 9 9 10 10 28 28 11 11 29 29 2 2 12 12 13 13 30 30 3 3 14 14 15 15 31 31 16 16 32 32 3 3 17 17 18 18 33 33 4 4 19 19 20 20 34 34 21 21 35 35 4 4 22 22 1 1 1 2 2 2 3 3 3 4 4 4 1 1 2 2 3 3 4 4 37 37 48 48 42 44 43 43</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="172">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 42 42 42 42 43 43 45 45</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="172">5 5 5 5 8 8 8 8 37 37 37 37 37 37 37 37 10 10 10 10 13 13 13 13 37 37 37 37 37 37 37 37 15 15 15 15 18 18 18 18 37 37 37 37 37 37 37 37 20 20 20 20 23 23 23 23 37 37 37 37 37 37 37 37 6 6 6 6 24 24 24 24 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 38 38 38 38 38 38 38 38 38 38 38 38 42 42 42 42 42 42 42 42 43 43 43 43 45 45 46 46</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="172">6 24 6 24 7 9 7 9 2 4 38 42 2 4 38 42 9 11 9 11 12 14 12 14 1 3 38 42 1 3 38 42 14 16 14 16 17 19 17 19 2 4 38 42 2 4 38 42 19 21 19 21 22 24 22 24 1 3 38 42 1 3 38 42 7 25 7 25 23 36 23 36 8 26 8 26 1 9 1 9 10 27 10 27 2 11 2 11 12 28 12 28 13 29 13 29 2 14 2 14 15 30 15 30 3 16 3 16 17 31 17 31 18 32 18 32 3 19 3 19 20 33 20 33 4 21 4 21 22 34 22 34 23 35 23 35 4 24 4 24 5 36 5 36 39 40 41 39 40 41 39 40 41 39 40 41 43 48 43 48 43 48 43 48 44 45 44 45 46 46 47 49</array>
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<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="172">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">def2SVP</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
<list cmlx:templateRef="symmadaptcart">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">582</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">547</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="cc:basiscount">547</scalar>
<scalar dataType="xsd:integer" dictRef="g:primbasis">948</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">582</scalar>
<scalar dataType="xsd:integer" dictRef="cc:alphae">112</scalar>
<scalar dataType="xsd:integer" dictRef="cc:betae">112</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">3472.1034689342</scalar>
<scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.distmat">
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3.404814 6.165792 7.452619 8.411546 7.870706 6.424895 5.683067 4.322969 4.026538 2.734939 2.122439 1.091218 2.121197 2.728622 4.026722 4.330069 5.693323 6.431388 7.879374 8.413149 7.448848 7.969968 9.483256 8.509789 6.399288 4.945195 2.658698 0.000000 7.297023 5.145322 3.333391 6.140335 8.345448 9.574148 9.374767 7.971518 7.600650 6.386275 6.467804 5.287590 4.271950 2.880243 2.248014 1.088637 2.213677 3.330366 4.639017 5.819406 7.148060 8.061065 7.510566 8.430331 10.563629 10.201735 8.496310 7.468775 5.306529 2.649059 0.000000 7.295769 6.136905 3.332728 5.146477 7.975930 9.378187 9.570233 8.339279 8.422950 7.505678 8.056684 7.146427 5.817921 4.638736 3.329757 2.213422 1.088663 2.248067 2.879801 4.271923 5.287964 6.470561 6.389226 7.606544 10.208719 10.557224 9.463523 9.136541 7.477998 4.941875 2.715254 0.000000 6.169871 6.161877 3.403944 3.398023 6.428220 7.874506 8.409008 7.447038 7.963686 7.444057 8.408755 7.877411 6.429484 5.692912 4.329633 4.026266 2.727804 2.120852 1.091314 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8.506356 9.481796 9.061164 9.471680 8.503030 6.404709 4.938072 2.645604 0.000000 2.083116 2.065040 2.048142 2.061193 3.090761 4.323243 4.321889 3.089400 3.445397 3.079496 4.312144 4.313318 3.079295 3.436638 3.067591 4.292310 4.290666 3.064332 3.431252 3.074016 4.307714 4.308157 3.076116 3.444167 5.300031 5.297709 4.536226 5.288132 5.289826 4.527779 5.270921 5.268510 4.522502 5.284450 5.285298 4.535398 0.000000 2.782209 2.951464 3.017177 2.960768 3.552864 4.582619 4.568859 3.527236 3.863643 3.642691 4.739870 4.807518 3.778568 4.115932 3.810573 4.884841 4.885122 3.811878 4.116503 3.783426 4.823209 4.771360 3.676106 3.906984 5.478209 5.456039 4.815233 5.606596 5.718290 5.084507 5.780036 5.780977 5.084775 5.730186 5.643544 4.862064 2.149692 0.000000 2.918967 2.802375 3.742818 3.929560 3.822372 4.558924 4.260530 3.219594 3.299257 3.129198 4.107566 4.346787 3.610269 4.218369 4.265364 5.446466 5.671284 4.718117 5.165873 4.854137 5.882718 5.721468 4.531380 4.487093 5.491234 4.992904 4.115508 4.856383 5.252398 5.105425 6.230402 6.617023 6.145254 6.812076 6.533549 5.398153 2.750063 1.100848 0.000000 3.814058 3.390040 2.740307 3.358696 4.580604 5.670313 5.664758 4.572527 4.752192 4.279752 5.170842 4.963271 3.854523 3.842933 3.366828 4.219662 4.209373 3.346669 3.801033 3.809669 4.923318 5.149860 4.268930 4.760936 6.545388 6.536571 5.694588 6.092215 5.736083 4.705951 5.062977 5.046459 4.660345 5.689774 6.075959 5.704921 2.698614 1.103339 1.790091 0.000000 2.876482 3.903862 3.773526 2.834764 3.209904 4.224944 4.485083 3.741883 4.394328 4.464746 5.659639 5.850783 4.843405 5.176897 4.743691 5.709497 5.494794 4.312778 4.269577 3.657634 4.405813 4.171107 3.180794 3.337142 4.970696 5.405920 5.295745 6.458697 6.787495 6.157935 6.653181 6.284634 5.161026 5.312066 4.921180 4.157189 2.747229 1.100632 1.793598 1.790063 0.000000 2.752146 2.915075 3.097083 2.840314 3.508221 4.581518 4.604534 3.556501 3.914115 3.665485 4.790300 4.852488 3.796273 4.187095 3.925708 5.027161 5.012665 3.895573 4.128531 3.718898 4.753635 4.678478 3.561797 3.818508 5.473197 5.510579 4.882783 5.672198 5.777754 5.171884 5.937095 5.912749 5.110078 5.682054 5.556488 4.781895 1.975995 4.100995 4.581364 4.655121 4.556211 0.000000 3.435552 3.049561 4.096669 4.295355 4.307189 5.034532 4.735494 3.715582 3.703753 3.415784 4.275521 4.448813 3.759892 4.391562 4.542188 5.705114 5.965078 5.055774 5.488727 5.188067 6.212815 6.074593 4.916019 4.914860 5.941076 5.428807 4.466759 5.009914 5.303987 5.223868 6.451318 6.902207 6.446987 7.126108 6.884868 5.805946 3.074515 5.080959 5.301665 5.673506 5.656683 1.477926 0.000000 3.316250 3.335914 5.013089 4.921249 4.125618 4.509815 4.014908 3.188607 3.130324 3.203407 4.060054 4.584496 4.199670 5.112610 5.451016 6.715417 7.031137 6.063481 6.452309 5.992428 6.925649 6.575178 5.313956 4.987025 5.388327 4.541962 3.685995 4.580762 5.480188 5.926310 7.444503 8.002188 7.451275 7.902998 7.283137 5.783907 3.642628 5.399445 5.426947 6.148508 5.910050 2.350729 1.208176 0.000000 4.695915 3.626498 4.358309 5.175959 5.620432 6.379532 6.026316 4.946988 4.698741 4.110100 4.603653 4.471489 3.869230 4.251500 4.481546 5.463139 5.862654 5.237842 5.850450 5.831951 6.931255 6.999941 5.964264 6.141502 7.285392 6.659179 5.387419 5.334728 5.108987 4.873625 6.046432 6.748172 6.709618 7.737265 7.859145 7.045155 3.935703 5.952610 6.184357 6.363889 6.647976 2.414540 1.346747 2.222037 0.000000 5.309127 4.024703 3.784543 5.016468 6.210776 7.195939 6.995349 5.826778 5.647592 4.873797 5.340483 4.874277 4.005798 3.896813 3.814299 4.495508 4.815103 4.402496 5.081167 5.345337 6.492756 6.833289 5.995388 6.484569 8.101508 7.743127 6.459756 6.206831 5.391963 4.439371 5.044173 5.598787 5.805933 7.158552 7.763297 7.423271 4.022969 6.031527 6.441906 6.220418 6.750231 2.714944 2.388587 3.503703 1.428354 0.000000 5.044885 3.399271 2.840749 4.594132 6.054122 7.131689 6.911915 5.625680 5.388692 4.453071 4.901126 4.261497 3.213878 2.885947 2.722762 3.445702 3.878040 3.543643 4.430662 4.863509 6.146998 6.594352 5.736857 6.325199 8.092954 7.703568 6.272575 5.866651 4.771837 3.472896 4.028660 4.744712 5.190336 6.811366 7.598102 7.334753 3.448517 5.283215 5.710176 5.339134 6.080957 2.695708 2.728140 3.855008 2.096821 1.099114 0.000000 3.157556 3.980550 3.756446 2.737995 3.489853 4.585554 4.886985 4.099342 4.715413 4.670064 5.848654 5.957163 4.888074 5.185366 4.743051 5.682211 5.433039 4.242255 4.130848 3.505431 4.264373 4.096653 3.165151 3.479747 5.318023 5.826519 5.646120 6.689398 6.878699 6.163644 6.634871 6.206811 5.006758 5.156583 4.878410 4.304565 2.694711 4.709546 5.309721 5.282479 4.949005 1.105835 2.152572 2.887334 3.014836 3.204643 3.391564 0.000000 6.347400 4.821547 4.622061 6.084671 7.278085 8.213202 7.940011 6.767966 6.454407 5.595275 5.827242 5.241158 4.561705 4.345900 4.396070 4.883991 5.331601 5.172262 5.933797 6.327996 7.468120 7.872826 7.080058 7.576067 9.119864 8.624106 7.182319 6.621786 5.565010 4.645416 5.224053 6.030068 6.562788 8.065523 8.797669 8.504031 5.058408 6.999415 7.359359 7.119579 7.770784 3.796825 3.265332 4.249486 2.028209 1.097480 1.794647 4.250676 0.000000 5.425436 4.663024 3.944923 4.691209 6.123556 7.186641 7.190002 6.129345 6.188401 5.570862 6.223372 5.827216 4.827816 4.641358 4.259396 4.788000 4.797465 4.276417 4.680545 4.869622 5.863630 6.239616 5.577193 6.177465 8.005993 8.010862 7.055822 7.109907 6.409192 5.262540 5.440043 5.456247 5.308690 6.455442 7.121873 7.042526 4.165787 6.240344 6.798360 6.438668 6.819310 2.679397 2.724837 3.875085 2.102204 1.102447 1.794363 2.782601 1.788426 0.000000</array>
</module>
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C24H19IrN4O2</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
</module>
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="N" id="a1" x3="0.265319" y3="-2.066657" z3="-0.287139">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a2" x3="-1.846829" y3="-0.065431" z3="-0.600195">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a3" x3="0.135533" y3="2.055137" z3="-0.410175">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a4" x3="2.224527" y3="0.079382" z3="0.051458">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a5" x3="1.384818" y3="-2.830613" z3="-0.101482">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a6" x3="1.015527" y3="-4.22796" z3="-0.184888">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a7" x3="-0.328996" y3="-4.272962" z3="-0.421926">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a8" x3="-0.796262" y3="-2.904945" z3="-0.48295">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a9" x3="-2.115011" y3="-2.509326" z3="-0.700002">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a10" x3="-2.596587" y3="-1.204753" z3="-0.749687">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a11" x3="-3.975732" y3="-0.833313" z3="-0.991259">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a12" x3="-4.029261" y3="0.529856" z3="-1.001114">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a13" x3="-2.6810" y3="1.007846" z3="-0.770562">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a14" x3="-2.284187" y3="2.343878" z3="-0.776672">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a15" x3="-0.983919" y3="2.824255" z3="-0.627063">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a16" x3="-0.59816" y3="4.215619" z3="-0.642885">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a17" x3="0.752125" y3="4.263493" z3="-0.42832">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a18" x3="1.209954" y3="2.902251" z3="-0.27787">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a19" x3="2.52367" y3="2.515545" z3="-0.017165">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a20" x3="2.992368" y3="1.210998" z3="0.130352">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a21" x3="4.372299" y3="0.832125" z3="0.355837">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a22" x3="4.410943" y3="-0.531936" z3="0.395272">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a23" x3="3.055449" y3="-1.0027" z3="0.194419">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a24" x3="2.67044" y3="-2.341296" z3="0.128264">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a25" x3="1.709963" y3="-5.058771" z3="-0.07355">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a26" x3="-0.964535" y3="-5.148214" z3="-0.542837">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a27" x3="-2.847887" y3="-3.306074" z3="-0.834506">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a28" x3="-4.788474" y3="-1.542354" z3="-1.137488">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a29" x3="-4.893893" y3="1.171406" z3="-1.161335">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a30" x3="-3.066299" y3="3.088737" z3="-0.932381">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a31" x3="-1.285204" y3="5.045223" z3="-0.800552">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a32" x3="1.394653" y3="5.14065" z3="-0.374091">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a33" x3="3.261562" y3="3.315259" z3="0.066139">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a34" x3="5.197962" y3="1.534273" z3="0.457622">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a35" x3="5.274925" y3="-1.178975" z3="0.536715">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a36" x3="3.459821" y3="-3.083491" z3="0.258443">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="Ir" id="a37" x3="0.18548" y3="0.014456" z3="-0.242806">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a38" x3="0.522861" y3="-0.220732" z3="-2.352791">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a39" x3="-0.305868" y3="-0.761686" z3="-2.834915">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a40" x3="0.590757" y3="0.787188" z3="-2.796461">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a41" x3="1.464772" y3="-0.755262" z3="-2.548931">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a42" x3="-0.067903" y3="-0.197646" z3="1.705364">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a43" x3="-1.336142" y3="-0.577284" z3="2.36241">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a44" x3="-1.770804" y3="-1.703105" z3="2.305071">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a45" x3="-2.022864" y3="0.394778" z3="2.992674">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a46" x3="-1.495612" y3="1.722252" z3="2.988547">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a47" x3="-1.418069" y3="2.120833" z3="1.967189">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a48" x3="0.809725" y3="-0.408488" z3="2.344259">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a49" x3="-2.200703" y3="2.331409" z3="3.568407">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a50" x3="-0.505792" y3="1.768917" z3="3.471731">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C24H19IrN4O2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">568.4993999999999</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/24C.Ir.4N.2O.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;38;42;43;46;37;1;2;3;4;44;45;25;26;27;28;29;30;31;32;33;34;35;36;39;40;41;47;48;49;50/rA:50nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0IrC0H0H0H0C0C0O0O0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2653,-2.0667,-.2871;-1.8468,-.0654,-.6002;.1355,2.0551,-.4102;2.2245,.0794,.0515;1.3848,-2.8306,-.1015;1.0155,-4.228,-.1849;-.329,-4.273,-.4219;-.7963,-2.9049,-.4829;-2.115,-2.5093,-.7;-2.5966,-1.2048,-.7497;-3.9757,-.8333,-.9913;-4.0293,.5299,-1.0011;-2.681,1.0078,-.7706;-2.2842,2.3439,-.7767;-.9839,2.8243,-.6271;-.5982,4.2156,-.6429;.7521,4.2635,-.4283;1.21,2.9023,-.2779;2.5237,2.5155,-.0172;2.9924,1.211,.1304;4.3723,.8321,.3558;4.4109,-.5319,.3953;3.0554,-1.0027,.1944;2.6704,-2.3413,.1283;1.71,-5.0588,-.0736;-.9645,-5.1482,-.5428;-2.8479,-3.3061,-.8345;-4.7885,-1.5424,-1.1375;-4.8939,1.1714,-1.1613;-3.0663,3.0887,-.9324;-1.2852,5.0452,-.8006;1.3947,5.1406,-.3741;3.2616,3.3153,.0661;5.198,1.5343,.4576;5.2749,-1.179,.5367;3.4598,-3.0835,.2584;.1855,.0145,-.2428;.5229,-.2207,-2.3528;-.3059,-.7617,-2.8349;.5908,.7872,-2.7965;1.4648,-.7553,-2.5489;-.0679,-.1976,1.7054;-1.3361,-.5773,2.3624;-1.7708,-1.7031,2.3051;-2.0229,.3948,2.9927;-1.4956,1.7223,2.9885;-1.4181,2.1208,1.9672;.8097,-.4085,2.3443;-2.2007,2.3314,3.5684;-.5058,1.7689,3.4717;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1899691 0.1864026 0.1247052</array>
</module>
</module>
<module cmlx:templateRef="l50X">
<scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1399.07839836</scalar>
</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">IDoAtm=11111111111111111111111111111111111111111111111111</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">Defaulting to unpruned grid for atomic number  77.</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">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   153 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">150 vectors produced by pass  0 Test12= 4.87D-14 1.00D-09 XBig12= 1.73D+03 2.74D+01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   150 AO Fock derivatives at one time.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">150 vectors produced by pass  1 Test12= 4.87D-14 1.00D-09 XBig12= 5.47D+02 3.55D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">150 vectors produced by pass  2 Test12= 4.87D-14 1.00D-09 XBig12= 6.27D+00 2.80D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">150 vectors produced by pass  3 Test12= 4.87D-14 1.00D-09 XBig12= 3.07D-02 2.20D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">150 vectors produced by pass  4 Test12= 4.87D-14 1.00D-09 XBig12= 1.11D-04 1.09D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">147 vectors produced by pass  5 Test12= 4.87D-14 1.00D-09 XBig12= 1.74D-07 3.46D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">57 vectors produced by pass  6 Test12= 4.87D-14 1.00D-09 XBig12= 2.00D-10 9.18D-07.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  7 Test12= 4.87D-14 1.00D-09 XBig12= 1.93D-13 3.93D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass  8 Test12= 4.87D-14 1.00D-09 XBig12= 1.91D-16 1.07D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 7.44D-15</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   958 with   153 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      382.80 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>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT26190.200S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2025-04-29T23:42:37.000</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
<array dataType="xsd:double" dictRef="g:alphaocc" size="112">-19.17242 -19.11429 -14.35581 -14.35188 -14.35129 -14.35101 -10.30791 -10.24747 -10.23202 -10.23117 -10.22955 -10.22932 -10.22929 -10.22813 -10.22648 -10.22632 -10.22447 -10.20665 -10.20645 -10.20567 -10.20305 -10.19974 -10.19922 -10.19689 -10.19636 -10.19447 -10.19404 -10.19391 -10.19322 -10.13085 -3.73186 -2.07278 -2.06178 -2.05927 -1.08681 -1.00490 -0.97236 -0.96226 -0.96072 -0.95460 -0.81832 -0.79219 -0.79108 -0.77629 -0.76856 -0.76599 -0.76478 -0.74287 -0.72538 -0.71934 -0.70809 -0.65888 -0.65811 -0.62703 -0.60099 -0.58392 -0.58376 -0.58080 -0.57967 -0.56165 -0.55753 -0.55723 -0.53757 -0.53060 -0.53018 -0.50621 -0.50512 -0.50104 -0.48283 -0.46705 -0.45746 -0.45292 -0.44158 -0.43779 -0.43444 -0.43436 -0.43252 -0.43229 -0.42753 -0.41858 -0.41748 -0.41245 -0.41072 -0.40530 -0.40426 -0.40358 -0.39390 -0.38659 -0.38579 -0.37767 -0.37667 -0.37574 -0.36088 -0.35986 -0.35194 -0.33368 -0.33143 -0.32669 -0.30817 -0.30081 -0.29542 -0.29131 -0.28574 -0.27723 -0.27253 -0.26727 -0.26316 -0.23661 -0.22429 -0.21959 -0.20789 -0.19239</array>
<array dataType="xsd:double" dictRef="g:alphavirt" size="435">-0.10017 -0.09117 -0.08613 -0.03503 0.00720 0.01506 0.02697 0.05357 0.05474 0.05530 0.06065 0.06492 0.06856 0.07045 0.07855 0.08588 0.09406 0.10069 0.10178 0.10283 0.10384 0.10522 0.11408 0.11982 0.12156 0.12290 0.12500 0.12802 0.12869 0.13981 0.14015 0.15065 0.15532 0.16354 0.16917 0.17713 0.19281 0.20386 0.20887 0.21791 0.22333 0.22745 0.23078 0.23359 0.23752 0.24620 0.24769 0.25795 0.28342 0.29749 0.29846 0.30257 0.31143 0.31953 0.32606 0.33114 0.33579 0.34035 0.35596 0.35991 0.36532 0.37354 0.38200 0.38226 0.39075 0.39283 0.39467 0.40823 0.41004 0.41488 0.41587 0.41855 0.42336 0.42450 0.43175 0.43293 0.43344 0.43630 0.44351 0.44614 0.45693 0.46569 0.46834 0.47340 0.47748 0.48285 0.48538 0.48647 0.49024 0.49461 0.49724 0.49888 0.50224 0.50740 0.50784 0.51171 0.51684 0.53000 0.53432 0.53734 0.55124 0.56071 0.56519 0.57414 0.58346 0.59331 0.60020 0.60317 0.61766 0.62331 0.62930 0.63139 0.63431 0.63576 0.63880 0.64305 0.64581 0.64784 0.64967 0.65423 0.65632 0.66090 0.66407 0.66782 0.67040 0.67363 0.67870 0.68486 0.68547 0.69036 0.69303 0.69736 0.70024 0.70757 0.71160 0.71468 0.71712 0.71996 0.72815 0.73055 0.73316 0.73959 0.74311 0.74512 0.74785 0.75026 0.75299 0.75712 0.76293 0.77409 0.78035 0.78765 0.78989 0.80247 0.81736 0.83266 0.83622 0.84768 0.85604 0.87188 0.88059 0.88889 0.89767 0.90489 0.91568 0.92239 0.93677 0.95734 0.96169 0.97843 0.98101 0.99656 1.01300 1.01712 1.02865 1.04146 1.04707 1.06698 1.07297 1.07917 1.08347 1.09818 1.10015 1.10718 1.12284 1.13369 1.13983 1.14198 1.14914 1.15341 1.15972 1.16840 1.17260 1.18219 1.18691 1.19169 1.20001 1.20552 1.21392 1.22648 1.23704 1.24086 1.24678 1.25061 1.25497 1.26110 1.26532 1.27365 1.28026 1.28411 1.29101 1.29717 1.29980 1.30130 1.30831 1.31519 1.32378 1.32824 1.33406 1.34273 1.34944 1.35310 1.36178 1.36857 1.37645 1.38208 1.38697 1.39485 1.40493 1.41139 1.42729 1.44066 1.45051 1.47257 1.48437 1.51456 1.51745 1.53545 1.54004 1.56814 1.57379 1.58911 1.59684 1.60415 1.61149 1.62324 1.62993 1.63344 1.63715 1.63900 1.63955 1.65035 1.65725 1.66240 1.67537 1.68430 1.69373 1.69445 1.70110 1.71095 1.71462 1.72314 1.73987 1.75025 1.76846 1.77462 1.77619 1.77809 1.78103 1.78345 1.78911 1.79712 1.79900 1.80322 1.80541 1.81100 1.81747 1.82407 1.84274 1.85641 1.85988 1.87205 1.87660 1.89088 1.89796 1.90547 1.90722 1.90955 1.91821 1.91925 1.92501 1.92732 1.93297 1.93651 1.94277 1.94667 1.95296 1.96355 1.97131 1.98683 1.99524 1.99766 2.00959 2.02222 2.02490 2.02636 2.03190 2.03556 2.03853 2.04375 2.04706 2.05459 2.06402 2.06612 2.08102 2.08495 2.09878 2.11397 2.11580 2.12307 2.12854 2.13365 2.14680 2.16419 2.16687 2.16870 2.17691 2.18100 2.18346 2.18732 2.19828 2.21662 2.23430 2.24096 2.24879 2.25196 2.25443 2.29032 2.30343 2.30505 2.30930 2.31233 2.31623 2.32506 2.33567 2.35227 2.35814 2.36711 2.37309 2.37535 2.37938 2.38940 2.42724 2.43807 2.44044 2.47020 2.48766 2.49739 2.50242 2.53652 2.54552 2.54936 2.55093 2.55136 2.56471 2.58518 2.59318 2.59991 2.60550 2.62582 2.62899 2.64644 2.65437 2.66127 2.66185 2.67262 2.68690 2.68906 2.69081 2.69709 2.69836 2.70201 2.70388 2.70719 2.70788 2.72094 2.73427 2.73466 2.74590 2.74870 2.75295 2.76474 2.76551 2.79676 2.81920 2.83822 2.85030 2.85372 2.86100 2.88420 2.89435 2.89881 2.95749 2.96002 2.98105 2.98793 3.00953 3.01290 3.02479 3.03309 3.03629 3.06956 3.07684 3.07810 3.10835 3.10997 3.20043 3.20802 3.22568 3.22655 3.26006 3.32459 3.38677 3.39091 3.42069 3.42853 3.42883 3.49743 3.49855 3.52337 3.52518 3.62908 3.66517 57.18817 357.50070</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="50">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="50">N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H Ir C H H H C C O O C H H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="50">-0.283502 -0.299061 -0.314651 -0.292147 0.173590 0.001931 0.007403 0.190577 -0.026879 0.172668 0.010193 0.001704 0.168904 -0.070607 0.154981 -0.003829 -0.002156 0.171587 -0.060763 0.165918 -0.001415 0.001875 0.158867 -0.055749 -0.023826 -0.021801 -0.029915 -0.020905 -0.024127 -0.031708 -0.022433 -0.021920 -0.032112 -0.023776 -0.022348 -0.030312 0.394756 -0.069873 0.024201 0.024491 0.027507 -0.234940 0.283517 -0.210450 -0.294802 0.179925 0.054175 0.097358 0.035451 0.024427</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
</module>
</module>
</module>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 37 38 42 43 44 45 46</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="31">N N N N C C C C C C C C C C C C C C C C C C C C Ir C C C O O C</array>
<array dataType="xsd:double" dictRef="x:charge" size="31">-0.283502 -0.299061 -0.314651 -0.292147 0.173590 -0.021894 -0.014398 0.190577 -0.056793 0.172668 -0.010712 -0.022423 0.168904 -0.102315 0.154981 -0.026261 -0.024076 0.171587 -0.092875 0.165918 -0.025191 -0.020473 0.158867 -0.086061 0.394756 0.006325 -0.137583 0.283517 -0.210450 -0.294802 0.293978</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
</module>
</property>
<property>
<module cmlx:templateRef="l601.polariz">
<array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">460.940 -0.111 469.159 29.128 -1.740 218.299</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1074.991 14.956 1114.973 95.161 -25.977 436.943</array>
</module>
</property>
<property dictRef="cc:frequencies">
<module cmlx:templateRef="l716.forcematrix">
<module cmlx:templateRef="lowfreq">
<array cmlx:templateRef="lowfreq" dataType="xsd:double" dictRef="g:1716.lowfreq" size="9">-4.9151 0.0006 0.0007 0.0007 2.8893 6.5105 17.7302 46.5301 60.0889</array>
</module>
<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
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