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                        x3="-0.00631"
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                        id="a146"
                        x3="2.50108"
                        y3="-6.40004"
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                  <atom elementType="H"
                        id="a147"
                        x3="-2.64656"
                        y3="-6.37191"
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               </atomArray>
               <bondArray/>
               <formula concise="C61H79B3S4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">893.3457000000008</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">-1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">2</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi" inline="InChI=1/61C.3B.4S.79H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;26;27;28;29;30;31;34;35;37;38;40;41;42;43;44;46;47;48;49;50;51;54;55;56;57;58;59;62;64;65;66;67;69;70;71;73;74;76;77;78;79;81;82;84;85;25;86;87;88;89;90;91;17;18;19;20;21;22;23;24;32;33;36;39;45;52;53;60;61;63;68;72;75;80;83;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147/rA:147nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0B0C0C0C0C0C0C0H0H0C0C0H0C0C0H0C0C0C0C0C0H0C0C0C0C0C0C0H0H0C0C0C0C0C0C0H0H0C0H0C0C0C0C0H0C0C0C0H0C0C0H0C0C0C0C0H0C0C0H0C0C0B0B0S0S0S0S0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3695,.9228,.2658;2.5477,1.5195,.6861;3.6591,.6535,.6669;3.3606,-.628,.2299;4.094,-3.249,-.2272;5.0361,-4.2011,-.5752;4.5087,-5.5021,-.7649;3.1551,-5.5407,-.5502;-3.282,-5.4968,.4347;-4.6351,-5.4389,.6483;-5.1342,-4.1198,.5158;-4.1711,-3.1734,.2126;-3.3821,-.5501,-.1249;-3.6537,.7564,-.501;-2.5249,1.5996,-.4779;-1.3598,.9596,-.0857;2.5879,2.5629,.9796;4.667,.9438,.943;6.0845,-3.9469,-.6888;5.0965,-6.3686,-1.0419;-5.242,-6.3041,.8851;-6.1772,-3.8485,.6385;-4.6549,1.0802,-.764;-2.5433,2.6564,-.7212;.0122,1.6568,.108;.0288,3.2346,.1475;.4327,3.9663,-.9837;-.358,3.9168,1.3117;.4447,5.359,-.9329;-.3361,5.3133,1.3289;.0626,6.0522,.2171;.7579,5.9199,-1.8111;-.635,5.8442,2.2307;-.7893,3.1456,2.5522;-2.2744,3.3653,2.8649;-.6621,2.0751,2.344;.095,3.4669,3.7635;.8459,3.2465,-2.2609;.693,2.1704,-2.1058;-.0299,3.6483,-3.4542;2.3359,3.4461,-2.5636;.0799,7.5699,.2584;1.4971,8.1244,.0607;-.8952,8.174,-.7612;-.2575,7.8701,1.2586;-5.9653,-1.2025,-.0161;-6.7111,-1.2838,-1.2044;-6.5648,-.686,1.1433;-8.0378,-.8552,-1.2149;-7.8951,-.2632,1.0993;-8.6487,-.3404,-.0703;-8.6099,-.9208,-2.1381;-8.3613,.1389,1.997;5.9294,-1.327,.081;6.6776,-1.4744,1.2581;6.5344,-.7705,-1.0601;8.0151,-1.0703,1.2781;7.8697,-.3754,-1.0072;8.6289,-.5185,.156;8.597,-1.1838,2.1909;8.3318,.056,-1.8927;-5.7713,-.5809,2.4388;-4.7888,-1.0408,2.2692;-5.5187,.8817,2.8251;-6.4297,-1.3611,3.583;-6.0741,-1.8253,-2.4769;-6.0696,-.7822,-3.6012;-5.0242,-2.0573,-2.2545;-6.7346,-3.1345,-2.9252;-10.0937,.1252,-.0958;-11.0533,-1.0273,-.4214;-10.3359,.4837,.9129;-10.2928,1.2982,-1.0652;6.038,-2.058,2.5103;4.9839,-2.2651,2.2832;6.6803,-3.394,2.9024;6.0537,-1.0614,3.676;5.7357,-.5946,-2.345;6.3742,-1.3352,-3.5262;4.7459,-1.044,-2.1903;5.5077,.8879,-2.665;10.0829,-.0833,.2005;10.4538,-.2973,1.2109;10.9427,-.8821,-.7883;10.2285,1.4258,-.0373;-4.4547,-1.6665,.0186;4.4096,-1.7585,.0327;-1.701,-.7029,.2441;-2.6219,-3.9573,.0824;2.5287,-4.0049,-.1277;1.6765,-.7288,-.1433;-6.2382,-3.5324,-3.8165;-7.7915,-2.9789,-3.1684;-6.6763,-3.8891,-2.1348;-5.5472,-1.1691,-4.4824;-5.5671,.1357,-3.281;-7.0892,-.5202,-3.9045;-4.9925,1.4096,2.0241;-4.9081,.9422,3.7323;-6.4616,1.4062,3.0158;-6.5801,-2.409,3.3055;-7.4055,-.9379,3.8448;-5.8014,-1.3303,4.4793;-10.088,.9938,-2.0976;-9.6226,2.128,-.8215;-11.3244,1.6636,-1.023;-10.8748,-1.4138,-1.431;-12.0939,-.6896,-.3721;-10.9258,-1.8559,.2817;4.8948,.9994,-3.5658;6.4592,1.4035,-2.8366;4.9944,1.3893,-1.839;5.7418,-1.2544,-4.4164;6.508,-2.3966,-3.2957;7.3558,-.9178,-3.7755;5.5623,-.1245,3.396;7.0783,-.8261,3.9837;5.5302,-1.4764,4.5436;6.6085,-4.1147,2.0819;6.1803,-3.8208,3.7782;7.74,-3.2644,3.1485;9.8947,1.6989,-1.0445;11.2748,1.7337,.0627;9.6308,1.9966,.6797;10.6339,-.6901,-1.8219;10.8546,-1.9574,-.6068;11.9975,-.6018,-.6973;1.881,7.876,-.9349;2.1889,7.7087,.7995;1.5023,9.2152,.1581;-.5949,7.9277,-1.7857;-.919,9.2654,-.6733;-1.9095,7.7933,-.6088;.2375,3.0631,-4.3402;.0967,4.7075,-3.7028;-1.089,3.4778,-3.2374;2.6274,2.8863,-3.4585;2.952,3.0989,-1.7288;2.5636,4.5039,-2.7365;1.1498,3.2815,3.5382;-.1873,2.8453,4.6197;-.0063,4.5153,4.0641;-2.8978,3.0736,2.0143;-2.4774,4.4184,3.0894;-2.5796,2.7695,3.7316;2.5011,-6.4,-.6154;-2.6466,-6.3719,.4628;</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/SW/g16.c01_avx2/l1.exe "/tmp/88001.1.smp/Gau-7625.inp" -scrdir="/tmp/88001.1.smp/"</array>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">opt Trimer -&gt; Freq -&gt; Monoanion</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="153">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 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 R144 R145 R146 R147 R148 R149 R150 R151 R152 R153</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="153">1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 25 26 26 27 27 28 28 29 29 30 30 31 34 34 34 35 35 35 37 37 37 38 38 38 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 46 46 46 47 47 48 48 49 49 50 50 51 54 54 54 55 55 56 56 57 57 58 58 59 62 62 62 64 64 64 65 65 65 66 66 66 67 67 67 69 69 69 70 70 70 71 71 71 73 73 73 74 74 74 76 76 76 77 77 77 78 78 78 79 79 79 81 81 81 82 82 82 84 84 84 85 85 85</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="153">2 25 91 3 17 4 18 87 91 6 87 90 7 19 8 20 90 146 10 89 147 11 21 12 22 86 89 14 86 88 15 23 16 24 25 88 26 27 28 29 38 30 34 31 32 31 33 42 35 36 37 143 144 145 140 141 142 39 40 41 134 135 136 137 138 139 43 44 45 128 129 130 131 132 133 47 48 86 49 66 50 62 51 52 51 53 70 55 56 87 57 74 58 78 59 60 59 61 82 63 64 65 98 99 100 101 102 103 67 68 69 95 96 97 92 93 94 71 72 73 107 108 109 104 105 106 75 76 77 119 120 121 116 117 118 79 80 81 113 114 115 110 111 112 83 84 85 125 126 127 122 123 124</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="153">1.3859 1.5511 1.729 1.4091 1.0846 1.3864 1.0846 1.5549 1.7279 1.3839 1.5455 1.7411 1.4166 1.0847 1.3711 1.0831 1.7116 1.0819 1.371 1.7117 1.0819 1.4166 1.0831 1.3839 1.0847 1.5456 1.7411 1.3864 1.5548 1.728 1.4091 1.0846 1.3859 1.0846 1.5511 1.7289 1.5784 1.4064 1.4037 1.3937 1.5232 1.3968 1.523 1.3961 1.0881 1.3932 1.0884 1.5183 1.5335 1.0979 1.5337 1.0942 1.0957 1.0951 1.0944 1.095 1.0953 1.0979 1.5337 1.5335 1.095 1.0954 1.0944 1.0951 1.0941 1.0957 1.5346 1.5347 1.0975 1.0956 1.0941 1.0952 1.0956 1.0952 1.0941 1.4053 1.4036 1.5806 1.3942 1.5226 1.3966 1.5229 1.3959 1.0881 1.3935 1.0884 1.5184 1.4026 1.4064 1.5806 1.3973 1.5224 1.3935 1.5231 1.3929 1.0885 1.3964 1.088 1.5184 1.098 1.5337 1.5334 1.0942 1.0952 1.0957 1.0944 1.0954 1.095 1.5337 1.098 1.5333 1.095 1.0944 1.0955 1.0951 1.0957 1.0943 1.5346 1.0975 1.5346 1.0957 1.0952 1.0941 1.0957 1.0941 1.0952 1.098 1.5333 1.5337 1.0943 1.0951 1.0956 1.0944 1.0954 1.095 1.5334 1.098 1.5337 1.095 1.0944 1.0954 1.0952 1.0957 1.0942 1.0975 1.5346 1.5347 1.0957 1.0941 1.0952 1.0956 1.0952 1.0941</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
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                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="277">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 A275 A276 A277</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="277">2 2 25 1 1 3 2 2 4 3 3 87 6 6 87 5 5 7 6 6 8 7 7 90 10 10 89 9 9 11 10 10 12 11 11 86 14 14 86 13 13 15 14 14 16 15 15 25 1 1 16 25 25 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 28 28 28 35 35 36 34 34 34 143 143 144 34 34 34 140 140 141 27 27 27 39 39 40 38 38 38 134 134 135 38 38 38 137 137 138 31 31 31 43 43 44 42 42 42 128 128 129 42 42 42 131 131 132 47 47 48 46 46 49 46 46 50 47 47 51 48 48 51 49 49 50 55 55 56 54 54 57 54 54 58 55 55 59 56 56 59 57 57 58 48 48 48 63 63 64 62 62 62 98 98 99 62 62 62 101 101 102 47 47 47 67 67 68 66 66 66 95 95 96 66 66 66 92 92 93 51 51 51 71 71 72 70 70 70 107 107 108 70 70 70 104 104 105 55 55 55 75 75 76 74 74 74 119 119 120 74 74 74 116 116 117 56 56 56 79 79 80 78 78 78 113 113 114 78 78 78 110 110 111 59 59 59 83 83 84 82 82 82 125 125 126 82 82 82 122 122 123 12 12 13 4 4 5 13 9 5 1</array>
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                        <array dataType="xsd:integer" dictRef="g:atom3" size="388">2 2 2 2 25 25 25 25 91 91 3 3 3 3 4 4 4 4 87 87 87 87 91 91 6 6 6 6 87 87 87 87 90 90 7 7 7 7 8 8 8 8 90 90 10 10 10 10 89 89 11 11 11 11 12 12 12 12 86 86 86 86 89 89 14 14 14 14 86 86 86 86 88 88 15 15 15 15 16 16 16 16 25 25 25 25 88 88 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 38 38 38 38 38 38 30 30 30 30 34 34 34 34 34 34 31 31 31 31 31 31 31 31 42 42 42 42 42 42 35 35 35 35 35 35 35 35 35 37 37 37 37 37 37 37 37 37 40 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 43 43 43 43 43 43 43 43 43 44 44 44 44 44 44 44 44 44 47 47 47 47 48 48 48 48 86 86 86 86 49 49 49 49 66 66 66 66 66 66 50 50 50 50 62 62 62 62 62 62 51 51 51 51 51 51 51 51 70 70 70 70 70 70 55 55 55 55 56 56 56 56 87 87 87 87 57 57 57 57 74 74 74 74 74 74 58 58 58 58 78 78 78 78 78 78 59 59 59 59 59 59 59 59 82 82 82 82 82 82 64 64 64 64 64 64 64 64 64 65 65 65 65 65 65 65 65 65 67 67 67 67 67 67 67 67 67 69 69 69 69 69 69 69 69 69 71 71 71 71 71 71 71 71 71 73 73 73 73 73 73 73 73 73 76 76 76 76 76 76 76 76 76 77 77 77 77 77 77 77 77 77 79 79 79 79 79 79 79 79 79 81 81 81 81 81 81 81 81 81 84 84 84 84 84 84 84 84 84 85 85 85 85 85 85 85 85 85</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="388">3 17 3 17 16 26 16 26 4 4 4 18 4 18 87 91 87 91 5 54 5 54 1 1 7 19 7 19 4 54 4 54 8 8 8 20 8 20 90 146 90 146 5 5 11 21 11 21 12 12 12 22 12 22 86 89 86 89 13 46 13 46 9 9 15 23 15 23 12 46 12 46 16 16 16 24 16 24 25 88 25 88 1 26 1 26 13 13 27 28 27 28 29 38 29 38 30 34 30 34 31 32 31 32 39 40 41 39 40 41 31 33 31 33 35 36 37 35 36 37 30 42 30 42 29 42 29 42 43 44 45 43 44 45 143 144 145 143 144 145 143 144 145 140 141 142 140 141 142 140 141 142 134 135 136 134 135 136 134 135 136 137 138 139 137 138 139 137 138 139 128 129 130 128 129 130 128 129 130 131 132 133 131 132 133 131 132 133 49 66 49 66 50 62 50 62 12 13 12 13 51 52 51 52 67 68 69 67 68 69 51 53 51 53 63 64 65 63 64 65 50 70 50 70 49 70 49 70 71 72 73 71 72 73 57 74 57 74 58 78 58 78 4 5 4 5 59 60 59 60 75 76 77 75 76 77 59 61 59 61 79 80 81 79 80 81 58 82 58 82 57 82 57 82 83 84 85 83 84 85 98 99 100 98 99 100 98 99 100 101 102 103 101 102 103 101 102 103 95 96 97 95 96 97 95 96 97 92 93 94 92 93 94 92 93 94 107 108 109 107 108 109 107 108 109 104 105 106 104 105 106 104 105 106 119 120 121 119 120 121 119 120 121 116 117 118 116 117 118 116 117 118 113 114 115 113 114 115 113 114 115 110 111 112 110 111 112 110 111 112 125 126 127 125 126 127 125 126 127 122 123 124 122 123 124 122 123 124</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="388">-176.3035 2.6192 0.2345 179.1572 -167.2129 12.7885 16.8084 -163.1902 -0.3661 176.1348 0.0703 178.8336 -178.82 -0.0567 176.3096 -0.3403 -2.489 -179.139 169.3892 -11.6791 -14.5178 164.4139 0.404 -176.1843 -179.8729 0.0216 0.3863 -179.7192 170.9573 -7.963 -9.3468 171.7329 -0.2018 -179.9367 -0.4212 179.8343 179.6875 -0.0571 0.2521 -179.37 179.9995 0.3774 -0.03 179.6226 0.2487 -179.9998 -179.3684 0.3831 -0.0215 179.6266 -0.4268 179.6881 179.8246 -0.0606 -179.8949 0.3979 -0.0065 -179.7137 170.9174 -8.0505 -9.4261 171.606 -0.2131 -179.9134 176.2462 -2.5411 -0.3726 -179.1599 169.6085 -11.413 -14.3355 164.6429 0.4257 -176.1298 0.0997 -178.7895 178.8515 -0.0377 -176.3203 0.2227 2.6014 179.1444 -167.0574 12.9412 16.9566 -163.0448 -0.3719 176.1361 78.3145 -101.6154 -101.6842 78.3859 -179.8731 0.5531 0.0573 -179.5166 179.9529 0.3895 0.0226 -179.5408 -0.0827 -179.9827 179.493 -0.407 3.652 120.7297 -113.4718 -175.9197 -58.842 66.9564 -0.0811 -179.9614 179.4842 -0.396 -113.4561 3.6478 120.7181 66.9831 -175.913 -58.8427 0.0259 -179.9732 179.9259 -0.0732 0.0569 -179.944 179.9382 -0.0627 -62.3844 62.5142 -179.9362 117.6166 -117.4849 0.0647 57.4805 -62.6117 177.4406 -60.1951 179.7127 59.765 -176.4688 63.439 -56.5087 -55.6609 -175.7367 64.5616 178.4992 58.4234 -61.2783 62.1001 -57.9757 -177.6774 -175.7472 64.5548 -55.6525 -57.9613 -177.6593 62.1334 58.4429 -61.2552 178.5375 177.4326 57.4531 -62.6163 59.7251 -60.2543 179.6762 -56.548 -176.5274 63.4032 64.0815 -55.8794 -176.3166 -61.1324 178.9067 58.4694 -178.6463 61.3928 -59.0445 -64.1058 176.2846 55.8529 61.1082 -58.5014 -178.9331 178.6231 59.0136 -61.4181 -0.232 179.2591 -179.3079 0.1832 0.1372 -179.6042 179.2198 -0.5216 -83.2869 97.6486 97.6401 -81.4244 0.1766 179.9992 -179.3159 0.5067 -119.2152 -2.0685 115.0236 60.2733 177.42 -65.4878 0.0174 -179.917 179.7593 -0.175 -4.8311 112.22 -121.8954 175.4292 -67.5197 58.3649 -0.0231 179.8935 -179.8457 0.0709 -0.0749 -179.9918 179.8599 -0.0569 62.5408 -179.9147 -62.3657 -117.5447 -0.0003 117.5487 -0.2245 179.2236 -179.2491 0.199 0.1253 -179.6279 179.1585 -0.5946 97.6361 -83.3426 -81.3861 97.6352 0.1754 179.9856 -179.2746 0.5356 -1.7571 115.3379 -118.8922 177.6877 -65.2173 60.5526 0.0285 -179.9003 179.7821 -0.1467 -121.9554 -4.8863 112.1809 58.2928 175.3619 -67.571 -0.0231 179.8722 -179.8347 0.0605 -0.0799 -179.9749 179.849 -0.046 0.1303 117.687 -117.4121 -179.9775 -62.4208 62.4801 -57.3991 -177.3671 62.6921 60.1952 -59.7728 -179.7136 176.4444 56.4764 -63.4644 55.7142 -64.5291 175.7796 -62.0523 177.7043 58.013 -178.4704 61.2862 -58.4051 176.1534 56.0883 -64.0771 58.4118 -61.6533 178.1813 -58.0773 -178.1424 61.6922 -177.6155 62.5066 -57.5445 56.47 -63.4079 176.541 -59.9719 -179.8498 60.0991 -64.0523 176.3385 55.9025 178.6785 59.0693 -61.3667 61.1812 -58.4281 -178.864 64.0763 -55.882 -176.3135 -61.1521 178.8896 58.4581 -178.6496 61.392 -59.0395 -57.4825 -177.5385 62.5875 60.1512 -59.9048 -179.7787 176.6037 56.5477 -63.3263 56.1637 -64.0053 176.2144 -61.5463 178.2846 58.5043 -178.0379 61.7931 -57.9872 175.762 55.6832 -64.5496 57.9645 -62.1143 177.6529 -58.4549 -178.5336 61.2336 -177.4656 62.5951 -57.4784 56.4066 -63.5327 176.3937 -59.8362 -179.7756 60.1509 64.071 -55.8875 -176.3194 -178.6509 61.3906 -59.0414 -61.149 178.8926 58.4606 -64.0886 176.303 55.8644 178.6464 59.0381 -61.4006 61.1431 -58.4653 -178.9039</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="388">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1703</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">1703</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">2825</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1703</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">11530.3797115050</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">147</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">T</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 25 out of a maximum of 828</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                  </module>
                  <module cmlx:templateRef="rfo">
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                  </module>
                  <module cmlx:templateRef="l103.deltas">
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                        <array dataType="xsd:string" dictRef="cc:variable" size="818">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 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 R144 R145 R146 R147 R148 R149 R150 R151 R152 R153 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 A275 A276 A277 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 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388</array>
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-1.12261 3.06984 -1.07561 3.10700 1.01627 -3.11131 1.07130 -1.01943 3.10162 1.01138 -1.08609 1.05669 -1.03354 -3.13101 -0.97942 -3.06966 1.11606 -3.06498 1.12854 -0.97266 1.02548 -1.06419 3.11779 -1.01032 -3.09998 1.08200 -1.11242 3.08075 0.97611 3.12342 1.03341 -1.07123 1.07499 -1.01502 -3.11966 1.11322 -0.97476 -3.07962 -1.07482 3.12039 1.01553 -3.12317 1.07204 -1.03281 -0.97896 -3.07083 1.12152 1.07463 -1.01723 -3.10807 3.11039 1.01852 -1.07231 1.00842 -1.08941 3.09843 -1.03682 -3.13465 1.05319 -3.07343 1.11193 -0.98342 3.06515 0.97283 -1.12834 1.01053 -1.08179 3.10022 -1.02518 -3.11749 1.06452 -3.10163 1.08608 -1.01146 0.97954 -1.11594 3.06971 -1.05655 3.13116 1.03362 1.11237 -0.97619 -3.08081 -3.12347 1.07115 -1.03347 -1.07503 3.11959 1.01497 -1.11328 3.07955 0.97470 3.12309 1.03274 -1.07211 1.07474 -1.01561 -3.12046</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000004 0.000001 0.000887 0.000189</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">-1.278258e-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="153">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 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 R144 R145 R146 R147 R148 R149 R150 R151 R152 R153</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="153">1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 25 26 26 27 27 28 28 29 29 30 30 31 34 34 34 35 35 35 37 37 37 38 38 38 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 46 46 46 47 47 48 48 49 49 50 50 51 54 54 54 55 55 56 56 57 57 58 58 59 62 62 62 64 64 64 65 65 65 66 66 66 67 67 67 69 69 69 70 70 70 71 71 71 73 73 73 74 74 74 76 76 76 77 77 77 78 78 78 79 79 79 81 81 81 82 82 82 84 84 84 85 85 85</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="153">2 25 91 3 17 4 18 87 91 6 87 90 7 19 8 20 90 146 10 89 147 11 21 12 22 86 89 14 86 88 15 23 16 24 25 88 26 27 28 29 38 30 34 31 32 31 33 42 35 36 37 143 144 145 140 141 142 39 40 41 134 135 136 137 138 139 43 44 45 128 129 130 131 132 133 47 48 86 49 66 50 62 51 52 51 53 70 55 56 87 57 74 58 78 59 60 59 61 82 63 64 65 98 99 100 101 102 103 67 68 69 95 96 97 92 93 94 71 72 73 107 108 109 104 105 106 75 76 77 119 120 121 116 117 118 79 80 81 113 114 115 110 111 112 83 84 85 125 126 127 122 123 124</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="153">1.4076 1.5309 1.74 1.3915 1.0851 1.4042 1.086 1.516 1.7481 1.3832 1.561 1.7409 1.4195 1.0849 1.3703 1.084 1.7158 1.0819 1.3703 1.7159 1.0819 1.4195 1.084 1.3832 1.0849 1.561 1.7409 1.4044 1.5159 1.7481 1.3913 1.086 1.4078 1.0851 1.5306 1.7401 1.5978 1.4091 1.4063 1.3953 1.5226 1.3982 1.5223 1.3952 1.0893 1.3924 1.0896 1.5187 1.5337 1.0954 1.5336 1.0944 1.0969 1.096 1.0945 1.096 1.0968 1.0953 1.5336 1.5336 1.096 1.0969 1.0944 1.096 1.0944 1.0969 1.5348 1.5348 1.0982 1.0958 1.0942 1.0964 1.0958 1.0964 1.0942 1.407 1.4041 1.5928 1.3949 1.5227 1.3979 1.5225 1.3956 1.0888 1.3927 1.0892 1.5187 1.4041 1.407 1.5927 1.3979 1.5224 1.3949 1.5227 1.3927 1.0892 1.3956 1.0888 1.5187 1.0961 1.5338 1.5333 1.0941 1.0957 1.0966 1.0946 1.0963 1.0956 1.5338 1.0961 1.5333 1.0957 1.0941 1.0967 1.0956 1.0964 1.0946 1.5348 1.098 1.5347 1.0958 1.0962 1.0943 1.0957 1.0941 1.0961 1.0961 1.5333 1.5338 1.0946 1.0956 1.0963 1.0941 1.0966 1.0957 1.5333 1.0961 1.5338 1.0956 1.0946 1.0964 1.0957 1.0967 1.094 1.098 1.5348 1.5347 1.0958 1.0943 1.0962 1.0957 1.0961 1.0941</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="153">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="277">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 A275 A276 A277</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="277">2 2 25 1 1 3 2 2 4 3 3 87 6 6 87 5 5 7 6 6 8 7 7 90 10 10 89 9 9 11 10 10 12 11 11 86 14 14 86 13 13 15 14 14 16 15 15 25 1 1 16 25 25 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 28 28 28 35 35 36 34 34 34 143 143 144 34 34 34 140 140 141 27 27 27 39 39 40 38 38 38 134 134 135 38 38 38 137 137 138 31 31 31 43 43 44 42 42 42 128 128 129 42 42 42 131 131 132 47 47 48 46 46 49 46 46 50 47 47 51 48 48 51 49 49 50 55 55 56 54 54 57 54 54 58 55 55 59 56 56 59 57 57 58 48 48 48 63 63 64 62 62 62 98 98 99 62 62 62 101 101 102 47 47 47 67 67 68 66 66 66 95 95 96 66 66 66 92 92 93 51 51 51 71 71 72 70 70 70 107 107 108 70 70 70 104 104 105 55 55 55 75 75 76 74 74 74 119 119 120 74 74 74 116 116 117 56 56 56 79 79 80 78 78 78 113 113 114 78 78 78 110 110 111 59 59 59 83 83 84 82 82 82 125 125 126 82 82 82 122 122 123 12 12 13 4 4 5 13 9 5 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="277">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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 34 34 34 34 34 34 35 35 35 35 35 35 37 37 37 37 37 37 38 38 38 38 38 38 40 40 40 40 40 40 41 41 41 41 41 41 42 42 42 42 42 42 43 43 43 43 43 43 44 44 44 44 44 44 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51 54 54 54 55 55 55 56 56 56 57 57 57 58 58 58 59 59 59 62 62 62 62 62 62 64 64 64 64 64 64 65 65 65 65 65 65 66 66 66 66 66 66 67 67 67 67 67 67 69 69 69 69 69 69 70 70 70 70 70 70 71 71 71 71 71 71 73 73 73 73 73 73 74 74 74 74 74 74 76 76 76 76 76 76 77 77 77 77 77 77 78 78 78 78 78 78 79 79 79 79 79 79 81 81 81 81 81 81 82 82 82 82 82 82 84 84 84 84 84 84 85 85 85 85 85 85 86 86 86 87 87 87 88 89 90 91</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="277">25 91 91 3 17 17 4 18 18 87 91 91 87 90 90 7 19 19 8 20 20 90 146 146 89 147 147 11 21 21 12 22 22 86 89 89 86 88 88 15 23 23 16 24 24 25 88 88 16 26 26 27 28 28 29 38 38 30 34 34 31 32 32 31 33 33 30 42 42 35 36 37 36 37 37 143 144 145 144 145 145 140 141 142 141 142 142 39 40 41 40 41 41 134 135 136 135 136 136 137 138 139 138 139 139 43 44 45 44 45 45 128 129 130 129 130 130 131 132 133 132 133 133 48 86 86 49 66 66 50 62 62 51 52 52 51 53 53 50 70 70 56 87 87 57 74 74 58 78 78 59 60 60 59 61 61 58 82 82 63 64 65 64 65 65 98 99 100 99 100 100 101 102 103 102 103 103 67 68 69 68 69 69 95 96 97 96 97 97 92 93 94 93 94 94 71 72 73 72 73 73 107 108 109 108 109 109 104 105 106 105 106 106 75 76 77 76 77 77 119 120 121 120 121 121 116 117 118 117 118 118 79 80 81 80 81 81 113 114 115 114 115 115 110 111 112 111 112 112 83 84 85 84 85 85 125 126 127 126 127 127 122 123 124 123 124 124 13 46 46 5 54 54 16 12 8 4</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="277">125.3841 108.2383 126.3771 114.4862 121.2523 124.2614 114.7284 123.9579 121.3138 125.1278 107.9996 126.8722 125.0531 108.9265 126.0204 114.4973 121.5002 124.0026 111.9697 124.4126 123.6177 111.6921 127.7758 120.5321 111.6888 127.7773 120.5339 111.9718 123.6167 124.4114 114.4985 124.0028 121.4987 125.0563 108.9253 126.0185 125.1269 107.994 126.8791 114.7329 121.3146 123.9525 114.4965 124.2529 121.2505 125.384 108.2248 126.3912 126.2894 116.8912 116.8189 120.7233 120.8913 118.3853 120.2445 120.3355 119.4199 120.1473 120.3847 119.4676 121.6078 119.1748 119.2174 121.7077 119.5723 118.72 117.9073 121.2336 120.8591 111.5906 107.1875 111.852 107.1355 111.6355 107.1157 110.5215 111.3098 110.6304 108.1614 108.1522 107.9522 110.5708 110.5603 111.4505 108.1604 108.1187 107.8609 107.2321 111.7133 111.692 107.1125 107.1134 111.6554 110.5954 111.3946 110.5498 107.9006 108.16 108.1234 110.6021 110.5432 111.3802 108.1557 107.9118 108.1315 111.7404 111.7433 107.125 110.8797 107.547 107.5493 110.8624 110.9025 110.892 107.6796 107.8681 108.5124 110.8637 110.8916 110.9033 107.868 107.6783 108.5118 118.9404 120.4852 120.5672 119.9365 120.2266 119.8278 119.8516 120.3127 119.829 121.5725 119.2058 119.2208 121.6582 119.5913 118.7496 118.0386 121.1484 120.8128 118.9424 120.5813 120.4696 119.8528 120.3134 119.8272 119.9332 120.2333 119.8252 121.6569 119.5908 118.7514 121.5745 119.205 119.2196 118.0381 120.8142 121.1476 107.5413 111.3251 112.1108 106.9041 106.9839 111.6489 110.5591 110.6597 111.0895 108.1042 108.2457 108.0766 110.7099 111.5123 110.4541 108.0638 108.2229 107.7541 111.2334 107.5554 112.2136 106.9335 111.6161 106.9639 110.6804 110.5697 111.0304 108.1028 108.1022 108.2507 110.4202 111.5574 110.7543 107.7 108.2374 108.0449 111.7468 107.1264 111.6832 107.5541 110.9144 107.5615 110.8967 110.837 110.9411 107.8402 107.7186 108.4829 110.902 110.9401 110.8408 107.6908 107.8512 108.491 107.5447 112.1038 111.3231 106.9855 106.904 111.6535 110.7072 110.4589 111.5047 108.2213 108.0651 107.7602 110.5535 111.0938 110.6598 108.2426 108.1116 108.0735 112.1988 107.5596 111.247 106.965 111.6172 106.9281 110.4206 110.7545 111.5537 108.2375 107.7031 108.045 110.679 111.0349 110.5699 108.1003 108.1003 108.2516 107.1266 111.7458 111.6831 107.5542 107.5618 110.9148 110.8968 110.9411 110.8365 107.7196 107.84 108.4824 110.9021 110.8404 110.9404 107.8512 107.6909 108.4911 126.979 115.691 117.33 126.9754 117.3404 115.6841 94.5518 92.9156 92.9143 94.5474</array>
                        <array dataType="xsd:string"
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                               dictRef="g:deriv"
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4.55309 4.57495 4.58100 4.58698 4.60537 4.61316 4.61716 4.62930 4.65161 4.65418 4.67273 4.67779 4.68536 4.68664 4.69151 4.69500 4.69669 4.69843 4.70357 4.70709 4.70901 4.71149 4.71652 4.71936 4.72216 4.73199 4.74839 4.75183 4.75848 4.76046 4.76609 4.77191 4.77583 4.77761 4.78345 4.78826 4.79378 4.79727 4.82381 4.83000 4.83729 4.84162 4.85874 4.86189 4.90000 4.90942 4.91592 4.91627 4.92764 4.94961 4.95150 4.96037 4.96411 4.97199 4.97454 4.98944 4.99663 5.10417 5.10744 5.12490</array>
                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">2-A.</scalar>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0059 -0.6740 -0.1049</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.6822</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-545.4483 -483.0268 -463.7836</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.2904 -1.2646 0.6931</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-48.0287 14.3928 33.6360 -0.2904 -1.2646 0.6931</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">9.7891 -192.1027 -4.1726 -8.8310 110.5520 27.6149 1.7662 5.3433 5.6127 5.5145</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-85628.2856 -28542.0265 -9015.3386 -84.9210 10.2449 -28.5482 117.9806 30.1648 -8.8861 -18759.5006 -15191.0606 -6414.6196 14.1035 -139.9745 16.4399</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="-1"
                               id="mol.l202.orient"
                               spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="1.367161"
                                 y3="0.999403"
                                 z3="0.120754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.612377"
                                 y3="1.655499"
                                 z3="0.14192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.713073"
                                 y3="0.804689"
                                 z3="0.114972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.397457"
                                 y3="-0.562948"
                                 z3="0.071743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                            dataType="xsd:double"
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                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000735082 0.000259107 -0.000224786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000312376 -0.000591072 -0.000122317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000293105 0.000046694 -0.000181819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000140259 -0.000192984 0.000158625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000689546 0.000181708 -0.000363706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000213475 -0.000425003 -0.000237143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000686669 0.000089124 0.000215770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000287890 -0.000120762 0.000214917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000278208 0.000136825 -0.000139479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000267154 -0.000172833 0.000295131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000683372 0.000002666 0.000252610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000249841 -0.000078907 0.000085411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000670708 0.000322253 0.000016488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000200277 -0.000213790 -0.000117779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000238236 -0.000055654 0.000037309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000277947 -0.000020550 0.000049306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000737054 0.000119830 -0.000072775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000036680 -0.000339677 0.000040453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000165402 -0.000345090 -0.000055520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000210507 0.000988662 0.000014794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000009229 -0.000335939 0.000037717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000137425 0.000991003 -0.000112649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000150109 -0.000349119 0.000068269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000120442 -0.000394470 -0.000444926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000021786 0.001011837 -0.000485667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000084156 -0.000320420 0.000320433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000211755 -0.000399869 -0.000389013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000532196 -0.000395518 0.000098212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000335452 0.001011653 -0.000368018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000099133 -0.000297355 -0.000334440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000129937 -0.000414454 0.000433337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000046470 0.000982654 0.000529797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000523646 -0.000409315 -0.000126777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000309605 0.000997134 0.000411299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000226821 -0.000414037 0.000373126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000055784 -0.000118423 -0.000117951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000052508 -0.000124402 0.000113976</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.025302456</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.003933938</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7894</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7916</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7909</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7904</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7900</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7901</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7902</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7902</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7902</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7903</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7903</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7903</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7902</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7902</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7902</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7902</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7902</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7902</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7902</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7902</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7902</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7902</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7902</scalar>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-4038.96547802</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7902</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2218315S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-01-15T03:41:56.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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1.49960 1.50045 1.50589 1.50824 1.50844 1.51163 1.51736 1.51972 1.52008 1.52370 1.52584 1.52837 1.53856 1.54549 1.54787 1.55202 1.55349 1.55696 1.55876 1.56285 1.56328 1.56915 1.57373 1.57542 1.57810 1.58323 1.58715 1.59201 1.59766 1.59951 1.60309 1.61834 1.61856 1.62049 1.62099 1.62617 1.62746 1.63191 1.63690 1.64013 1.64878 1.65245 1.65341 1.65403 1.66105 1.66320 1.66820 1.66922 1.67553 1.67676 1.67807 1.67994 1.68377 1.68852 1.68985 1.69554 1.69698 1.70095 1.70469 1.70648 1.70840 1.71024 1.71353 1.71399 1.71637 1.71918 1.72349 1.72724 1.73089 1.73148 1.73233 1.73467 1.74318 1.74470 1.74835 1.74918 1.75085 1.75475 1.75736 1.75813 1.75969 1.76259 1.76473 1.76784 1.77554 1.77938 1.78302 1.78658 1.78719 1.79498 1.80335 1.80869 1.81758 1.83269 1.84550 1.85058 1.85431 1.85688 1.86379 1.86504 1.86573 1.87048 1.88060 1.88855 1.89659 1.89895 1.90104 1.90431 1.91098 1.92022 1.92225 1.92381 1.93306 1.95663 1.96680 1.97249 1.97427 1.97516 1.98487 1.98941 1.99058 1.99630 2.00136 2.00333 2.01580 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4.57734 4.57831 4.59006 4.59605 4.60553 4.61882 4.63235 4.63552 4.63895 4.67343 4.67727 4.68130 4.68181 4.69353 4.69400 4.69781 4.69857 4.69897 4.70445 4.70830 4.71494 4.72053 4.72115 4.72612 4.73240 4.73384 4.74397 4.75706 4.76023 4.76110 4.76762 4.77041 4.77944 4.78406 4.78713 4.79918 4.80109 4.83208 4.83699 4.84098 4.85290 4.86128 4.86784 4.90337 4.91433 4.91594 4.91675 4.92526 4.94405 4.94590 4.96269 4.96664 4.97460 4.97555 5.01795 5.03275 5.10599 5.11048 5.12820</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">2-A.</scalar>
                     </module>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0315 -0.2879 -0.1431</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.3230</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-547.9736 -484.1717 -464.3265</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1156 -0.0200 0.6206</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-49.1497 14.6522 34.4975 -0.1156 -0.0200 0.6206</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">1.0529 -189.9375 -5.4301 0.2470 117.5053 30.0906 0.2429 10.6394 5.9642 -0.0357</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-85794.1348 -28718.3625 -9433.2364 -4.8029 0.5059 -4.9139 124.6994 0.7147 -19.7387 -18838.5681 -15309.0339 -6579.6948 13.4863 -4.0797 -0.2649</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals:</array>
               </property>
               <property dictRef="cc:virtualorbs">
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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals:</array>
               </property>
               <property dictRef="cc:virtualorbs">
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