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               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/home/programes/qq/gaussian/g16.A03/g16/l1.exe "/home/qq/baeza/1-4-CuB-mig/a-subst/TS1/Gau-2593.inp" -scrdir="/home/qq/baeza/1-4-CuB-mig/a-subst/TS1/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=16GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=R1a-giro-TS1SMDrep.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(ts,calcfc,noeigentest) freq wb97xd/genecp scrf=(smd,solvent=th</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,10=4,11=1,18=20,26=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=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=2,72=20,74=-58,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=20/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1,13=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/10=1,18=20,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,10=4,11=1,18=20,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=20,74=-58,82=7/1,2,3</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=5,53=20/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,11=1,18=20,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Title Card Required</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="149">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="149">63 12 1 1 12 31 31 11 16 16 12 12 12 12 12 12 12 1 1 1 12 12 12 12 12 12 1 1 1 12 12 12 12 12 12 1 1 1 12 12 12 12 12 12 1 1 1 12 12 12 12 12 12 1 1 1 1 1 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 16 12 12 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 1 11 12 12 16 16 12 1 12 1 12 12 12 1 1 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="149">62.9295992 12.0000000 1.0078250 1.0078250 12.0000000 30.9737634 30.9737634 11.0093053 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 11.0093053 12.0000000 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="149">3 0 1 1 0 1 1 3 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 1 3 0 0 0 0 0 1 0 1 0 0 0 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="149">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /home/programes/qq/gaussian/g16.A03/g16/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="161">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 R154 R155 R156 R157 R158 R159 R160 R161</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="161">1 1 1 1 1 2 2 2 5 5 6 6 6 7 7 7 8 8 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 21 21 22 22 22 23 23 24 24 25 26 30 30 31 31 31 32 32 33 33 34 35 39 39 40 40 40 41 41 42 42 43 44 48 48 49 49 49 50 50 51 51 52 53 59 59 60 60 60 61 61 62 62 63 64 75 75 77 77 77 81 81 81 85 85 85 89 89 89 93 93 93 97 97 97 101 101 101 102 102 103 103 105 105 106 106 107 107 108 109 110 110 112 112 114 114 114 115 115 116 119 119 119 120 120 120 121 121 121 122 122 122 137 137 137 138 138 139 139 140 140 142 142 144 148</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="161">2 5 6 7 8 3 4 5 136 148 21 30 59 39 48 76 9 10 11 12 12 93 97 85 89 16 17 20 17 70 76 16 18 76 19 72 23 24 25 26 29 26 71 25 27 28 73 32 33 34 35 38 35 36 34 74 75 37 41 42 43 44 47 44 45 43 74 75 46 50 51 52 53 58 53 54 52 55 56 57 61 62 63 64 69 64 65 63 66 67 68 77 81 78 79 80 82 83 84 86 87 88 90 91 92 94 95 96 98 99 100 102 103 148 104 105 106 107 108 109 110 111 112 113 114 115 116 117 116 118 115 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 138 139 148 140 141 142 143 144 145 144 146 147 149</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="161">2.0707 2.0959 2.35 2.3339 2.082 1.0886 1.0917 1.4483 1.0852 1.5153 1.8403 1.8442 1.8431 1.8495 1.8452 1.839 1.3897 1.3864 1.4418 1.4431 1.563 1.5304 1.5206 1.5281 1.521 1.3919 1.3951 1.0859 1.3897 1.0879 1.4008 1.3944 1.0861 1.3952 1.0858 1.0858 1.4005 1.3947 1.3914 1.3953 1.0861 1.3909 1.0865 1.393 1.0845 1.0853 1.0859 1.3946 1.3944 1.3953 1.3923 1.0845 1.392 1.0846 1.3933 1.3745 1.5273 1.0853 1.3989 1.3962 1.393 1.3924 1.0844 1.3897 1.0844 1.3964 1.371 1.5278 1.0852 1.4007 1.3972 1.3925 1.3938 1.0859 1.3918 1.0874 1.394 1.0854 1.0859 1.0861 1.3971 1.4023 1.3944 1.392 1.0859 1.3943 1.0855 1.3918 1.0872 1.0859 1.0858 1.5306 1.5472 1.0931 1.0931 1.0945 1.0949 1.0949 1.0942 1.0941 1.0941 1.0944 1.0944 1.092 1.0951 1.0932 1.0942 1.0944 1.0921 1.0949 1.0944 1.3406 1.4928 1.5361 1.0935 1.5608 1.4 1.4009 1.3766 1.3727 1.3915 1.0852 1.3919 1.0863 1.4437 1.4443 1.3931 1.0862 1.3931 1.0862 1.5732 1.5225 1.5259 1.5288 1.5216 1.086 1.0947 1.0941 1.0919 1.0941 1.0928 1.0916 1.0937 1.0938 1.0942 1.0949 1.0941 1.0914 1.4 1.3949 1.5234 1.3916 1.0876 1.3941 1.0865 1.3956 1.0867 1.3915 1.0863 1.0862 1.0956</array>
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                               size="161">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="288">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 A278 A279 A280 A281 A282 A283 A284 A285 A286 A287 A288</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="288">2 2 2 5 5 5 6 6 7 1 1 3 3 4 1 1 2 2 136 1 1 1 21 21 30 1 1 1 39 39 48 1 1 9 8 8 9 9 9 12 12 93 10 10 10 11 11 85 16 16 17 17 17 70 16 16 18 13 13 15 13 13 14 6 6 23 25 25 26 21 21 26 21 21 25 22 22 24 22 22 23 6 6 32 34 34 35 30 30 35 30 30 34 31 31 33 31 31 32 7 7 41 43 43 44 39 39 44 39 39 43 40 40 42 40 40 41 7 7 50 52 52 53 48 48 53 48 48 52 49 49 51 49 49 50 6 6 61 63 63 64 59 59 64 59 59 63 60 60 62 60 60 61 33 34 34 34 43 43 77 7 7 14 75 75 75 78 78 79 75 75 75 82 82 83 12 12 12 86 86 87 12 12 12 90 90 91 11 11 11 94 94 95 11 11 11 98 98 99 102 102 103 101 101 104 101 101 106 102 102 108 103 103 110 103 103 112 105 105 106 106 116 107 107 116 108 108 108 115 115 119 109 109 109 114 114 121 110 110 112 114 114 114 124 124 125 114 114 114 127 127 128 115 115 115 130 130 131 115 115 115 133 133 134 138 138 139 137 137 140 137 137 142 138 138 144 139 139 144 140 140 142 5 5 5 101 101 137</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="288">1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 59 59 59 60 60 60 61 61 61 62 62 62 63 63 63 64 64 64 74 75 75 75 75 75 75 76 76 76 77 77 77 77 77 77 81 81 81 81 81 81 85 85 85 85 85 85 89 89 89 89 89 89 93 93 93 93 93 93 97 97 97 97 97 97 101 101 101 102 102 102 103 103 103 105 105 105 106 106 106 107 107 107 108 109 110 110 110 112 112 112 114 114 114 114 114 114 115 115 115 115 115 115 116 116 116 119 119 119 119 119 119 120 120 120 120 120 120 121 121 121 121 121 121 122 122 122 122 122 122 137 137 137 138 138 138 139 139 139 140 140 140 142 142 142 144 144 144 148 148 148 148 148 148</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="288">6 7 8 6 7 8 7 8 8 3 4 4 5 5 136 148 136 148 148 21 30 59 30 59 59 39 48 76 48 76 76 9 10 10 11 12 12 93 97 93 97 97 11 85 89 85 89 89 17 20 20 70 76 76 18 76 76 15 19 19 14 72 72 23 24 24 26 29 29 26 71 71 25 27 27 24 28 28 23 73 73 32 33 33 35 38 38 35 36 36 34 74 74 33 75 75 32 37 37 41 42 42 44 47 47 44 45 45 43 74 74 42 75 75 41 46 46 50 51 51 53 58 58 53 54 54 52 55 55 51 56 56 50 57 57 61 62 62 64 69 69 64 65 65 63 66 66 62 67 67 61 68 68 42 43 77 81 77 81 81 14 15 15 78 79 80 79 80 80 82 83 84 83 84 84 86 87 88 87 88 88 90 91 92 91 92 92 94 95 96 95 96 96 98 99 100 99 100 100 103 148 148 104 105 105 106 107 107 108 109 109 110 111 111 112 113 113 114 115 116 117 117 116 118 118 115 119 120 119 120 120 114 121 122 121 122 122 112 123 123 124 125 126 125 126 126 127 128 129 128 129 129 130 131 132 131 132 132 133 134 135 134 135 135 139 148 148 140 141 141 142 143 143 144 145 145 144 146 146 142 147 147 101 137 149 137 149 149</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="288">122.7705 124.1728 62.315 116.2937 115.2575 102.977 112.9774 100.831 106.2158 116.2205 118.2032 112.6521 116.5894 116.5994 110.0864 117.1399 116.2871 120.214 115.5061 117.7173 112.8739 117.0569 100.84 104.5681 101.3895 117.5438 115.5658 114.4314 99.8585 104.5098 102.8395 125.8475 121.6088 109.7697 108.1951 109.0951 101.8275 106.9689 108.9746 113.0113 115.0555 110.3022 101.8527 106.9986 108.6714 113.188 114.8466 110.5476 119.8517 120.0709 120.0759 119.8307 120.426 119.7266 119.6367 120.1704 120.1927 120.2252 120.1305 119.6439 119.9807 120.4013 119.602 122.7063 117.9711 119.3107 119.9477 120.0979 119.9542 120.2352 120.0378 119.7267 120.4731 119.4908 120.0361 119.9634 120.5625 119.4732 120.0693 120.138 119.7926 125.6553 116.7183 117.6188 120.733 120.0334 119.2277 120.3372 119.9571 119.6985 123.5628 116.4778 119.9569 117.2078 125.017 117.6755 120.5134 119.7537 119.7319 123.1148 119.3254 117.3177 120.7922 119.9891 119.2161 120.6886 119.858 119.4376 123.3486 117.0931 119.5547 117.4405 124.4941 118.0417 120.3377 119.8737 119.7864 117.2356 123.3445 119.301 119.7019 120.1182 120.1796 120.2122 119.7875 119.9863 120.267 120.2935 119.4349 120.2293 120.1643 119.6043 120.2744 120.1414 119.5829 123.423 117.3981 119.1764 119.7139 120.1524 120.1315 120.3208 120.2272 119.4516 120.2894 119.5027 120.1787 120.2093 120.1461 119.6428 120.2497 120.1626 119.5844 116.0289 107.1977 111.995 108.1047 111.9471 108.3977 109.0624 116.9166 123.7426 119.3346 110.6142 110.724 111.6369 106.4912 108.5947 108.6102 110.1362 110.1316 111.4042 108.6193 108.277 108.1947 108.9596 111.7159 111.1467 108.2373 108.0541 108.6169 109.7371 111.5372 110.6004 107.9196 108.104 108.8405 111.0205 109.088 111.6787 107.9686 108.4804 108.5018 111.6235 110.5852 109.689 108.6802 108.1513 108.0088 120.2895 124.2416 115.3486 116.12 129.5671 114.1525 121.5888 120.1762 118.2153 121.4168 125.0963 112.5023 120.8697 119.9643 119.16 121.0032 119.045 119.9407 108.0688 107.9286 120.323 119.4575 120.2192 120.1512 119.7146 120.1311 102.4722 108.5894 107.3802 114.7051 113.4568 109.6581 102.9003 106.6033 108.6963 113.2834 114.576 110.1381 119.4292 120.2951 120.2744 110.5184 109.5589 111.84 108.0095 108.6969 108.1094 109.0705 111.2961 111.8975 108.2855 108.1064 108.0693 108.9298 111.5759 111.3449 108.3072 107.9739 108.5975 110.6826 109.727 111.4471 108.1435 108.5099 108.2357 118.4916 120.3813 121.1046 120.6854 119.5151 119.7938 120.9766 119.2053 119.8159 120.3048 119.6929 120.0 120.1207 119.6745 120.202 119.389 120.2635 120.3438 115.7657 112.162 107.958 107.2221 106.4199 106.8221</array>
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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="453">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 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417 D418 D419 D420 D421 D422 D423 D424 D425 D426 D427 D428 D429 D430 D431 D432 D433 D434 D435 D436 D437 D438 D439 D440 D441 D442 D443 D444 D445 D446 D447 D448 D449 D450 D451 D452 D453</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="453">6 6 7 7 8 8 6 6 7 7 8 8 2 2 2 5 5 5 7 7 7 8 8 8 2 2 2 5 5 5 6 6 6 8 8 8 2 2 5 5 6 6 7 7 3 3 4 4 1 1 1 2 2 2 136 136 136 1 1 30 30 59 59 1 1 21 21 59 59 1 1 21 21 30 30 1 1 48 48 76 76 1 1 39 39 76 76 1 1 39 39 48 48 1 10 1 9 8 8 8 8 8 8 9 9 9 93 93 93 97 97 97 9 9 9 12 12 12 97 97 97 9 9 9 12 12 12 93 93 93 10 10 10 11 11 11 89 89 89 10 10 10 11 11 11 85 85 85 17 17 20 20 16 16 20 20 70 70 76 76 17 17 70 70 18 18 76 76 16 16 18 18 6 6 24 24 6 6 23 23 26 26 29 29 25 25 29 29 21 21 71 71 21 21 27 27 6 6 33 33 6 6 32 32 35 35 38 38 34 34 38 38 30 30 36 36 30 30 74 74 30 34 31 31 31 33 33 33 7 7 42 42 7 7 41 41 44 44 47 47 43 43 47 47 39 39 45 45 39 39 74 74 39 43 40 40 40 42 42 42 7 7 51 51 7 7 50 50 53 53 58 58 52 52 58 58 48 48 54 54 48 48 55 55 6 6 62 62 6 6 61 61 64 64 69 69 63 63 69 69 59 59 65 65 59 59 66 66 34 34 34 43 43 43 81 81 81 34 34 34 43 43 43 77 77 77 103 103 148 148 102 102 148 148 102 102 102 103 103 103 101 101 104 104 101 101 107 107 101 101 106 106 102 109 102 108 103 103 111 111 103 103 113 113 105 105 105 105 105 105 106 106 117 117 107 107 118 118 108 108 108 119 119 119 120 120 120 108 108 108 115 115 115 120 120 120 108 108 108 115 115 115 119 119 119 109 109 109 114 114 114 122 122 122 109 109 109 114 114 114 121 121 121 139 139 148 148 138 138 148 148 138 138 138 139 139 139 137 137 141 141 137 137 143 143 138 138 145 145 139 139 146 146</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="453">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 41 41 41 41 42 42 42 42 42 42 43 43 43 43 43 43 48 48 48 48 48 48 48 48 49 49 49 49 49 49 49 49 50 50 50 50 51 51 51 51 59 59 59 59 59 59 59 59 60 60 60 60 60 60 60 60 61 61 61 61 62 62 62 62 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 101 101 101 101 101 101 101 101 101 101 101 101 101 101 102 102 102 102 103 103 103 103 103 103 103 103 105 105 105 105 106 106 106 106 107 107 107 107 108 108 108 109 109 109 110 110 110 110 112 112 112 112 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 115 115 115 115 115 115 115 115 115 115 115 115 115 115 115 115 115 115 137 137 137 137 137 137 137 137 137 137 137 137 137 137 138 138 138 138 139 139 139 139 140 140 140 140 142 142 142 142</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="453">2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 5 5 5 148 148 148 148 148 148 148 148 148 21 21 21 21 21 21 30 30 30 30 30 30 59 59 59 59 59 59 39 39 39 39 39 39 48 48 48 48 48 48 76 76 76 76 76 76 9 9 10 10 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 93 93 93 93 93 93 93 93 93 97 97 97 97 97 97 97 97 97 85 85 85 85 85 85 85 85 85 89 89 89 89 89 89 89 89 89 16 16 16 16 17 17 17 17 17 17 17 17 76 76 76 76 16 16 16 16 76 76 76 76 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 25 25 25 25 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35 35 34 34 34 34 74 74 75 75 75 75 75 75 41 41 41 41 42 42 42 42 43 43 43 43 44 44 44 44 44 44 44 44 43 43 43 43 74 74 75 75 75 75 75 75 50 50 50 50 51 51 51 51 52 52 52 52 53 53 53 53 53 53 53 53 52 52 52 52 61 61 61 61 62 62 62 62 63 63 63 63 64 64 64 64 64 64 64 64 63 63 63 63 77 77 77 77 77 77 77 77 77 81 81 81 81 81 81 81 81 81 102 102 102 102 103 103 103 103 148 148 148 148 148 148 105 105 105 105 106 106 106 106 107 107 107 107 108 108 109 109 110 110 110 110 112 112 112 112 114 114 114 115 115 115 116 116 116 116 116 116 116 116 115 115 115 115 115 115 115 115 115 119 119 119 119 119 119 119 119 119 120 120 120 120 120 120 120 120 120 121 121 121 121 121 121 121 121 121 122 122 122 122 122 122 122 122 122 138 138 138 138 139 139 139 139 148 148 148 148 148 148 140 140 140 140 142 142 142 142 144 144 144 144 144 144 144 144</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="453">3 4 3 4 3 4 136 148 136 148 136 148 21 30 59 21 30 59 21 30 59 21 30 59 39 48 76 39 48 76 39 48 76 39 48 76 9 10 9 10 9 10 9 10 136 148 136 148 101 137 149 101 137 149 101 137 149 23 24 23 24 23 24 32 33 32 33 32 33 61 62 61 62 61 62 41 42 41 42 41 42 50 51 50 51 50 51 14 15 14 15 14 15 11 11 12 12 12 93 97 11 85 89 10 85 89 10 85 89 10 85 89 94 95 96 94 95 96 94 95 96 98 99 100 98 99 100 98 99 100 86 87 88 86 87 88 86 87 88 90 91 92 90 91 92 90 91 92 15 19 15 19 14 72 14 72 13 72 13 72 7 15 7 15 13 19 13 19 7 14 7 14 26 71 26 71 25 27 25 27 24 28 24 28 23 73 23 73 22 73 22 73 22 28 22 28 35 36 35 36 34 74 34 74 33 75 33 75 32 37 32 37 31 37 31 37 31 75 31 75 42 42 43 77 81 43 77 81 44 45 44 45 43 74 43 74 42 75 42 75 41 46 41 46 40 46 40 46 40 75 40 75 33 33 34 77 81 34 77 81 53 54 53 54 52 55 52 55 51 56 51 56 50 57 50 57 49 57 49 57 49 56 49 56 64 65 64 65 63 66 63 66 62 67 62 67 61 68 61 68 60 68 60 68 60 67 60 67 78 79 80 78 79 80 78 79 80 82 83 84 82 83 84 82 83 84 104 105 104 105 106 107 106 107 5 137 149 5 137 149 108 109 108 109 110 111 110 111 112 113 112 113 114 114 115 115 116 117 116 117 116 118 116 118 115 119 120 114 121 122 112 123 112 123 110 123 110 123 109 121 122 109 121 122 109 121 122 124 125 126 124 125 126 124 125 126 127 128 129 127 128 129 127 128 129 130 131 132 130 131 132 130 131 132 133 134 135 133 134 135 133 134 135 140 141 140 141 142 143 142 143 5 101 149 5 101 149 144 145 144 145 144 146 144 146 142 147 142 147 140 147 140 147</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="453">155.7797 17.0801 -20.7531 -159.4527 70.6774 -68.0222 -138.104 -3.4622 -2.4973 132.1444 112.6907 -112.6675 136.776 -106.3371 10.8024 90.2498 -152.8634 -35.7238 -46.3394 70.5475 -172.313 -159.2905 -42.4036 74.7359 116.3741 -1.2428 -120.4447 162.4817 44.8648 -74.3371 -60.4596 -178.0765 62.7216 49.1662 -68.4507 172.3474 -94.9811 105.8552 -95.9862 104.8501 143.5551 -15.6086 25.5496 -133.6141 7.7025 -139.8009 144.7825 -2.7208 152.6146 -83.9091 33.5106 72.5931 -163.9306 -46.5108 -75.1506 48.3257 165.7454 155.2133 -23.5209 32.006 -146.7282 -72.9163 108.3495 125.4703 -53.4989 -108.0341 72.9966 -0.5875 -179.5567 131.6851 -48.9049 -0.5645 178.8455 -105.0757 74.3342 -136.1515 38.0386 -10.3739 163.8162 95.7644 -90.0454 49.2656 -134.733 -77.8506 98.1508 174.6659 -9.3326 48.657 -130.4309 178.6135 -0.4744 -77.4777 103.4344 -146.5311 14.6908 168.2349 6.0761 -27.2095 91.572 -149.1843 -22.1254 96.8783 -143.7342 29.3994 -85.1116 146.6357 -84.9878 160.5012 32.2486 147.0841 32.5732 -95.6795 -64.1524 54.7091 174.6374 47.0962 165.9577 -74.114 177.4653 -63.6732 56.255 53.5962 174.7214 -66.2562 -59.9816 61.1436 -179.834 170.7426 -68.1321 50.8903 57.1987 176.737 -61.7637 168.5818 -71.8798 49.6195 -60.9718 58.5665 -179.9342 -65.21 54.3292 175.6102 -178.5009 -58.9616 62.3194 51.9334 171.4727 -67.2463 -0.5662 179.6562 179.8697 0.0921 -0.4078 -178.9462 179.1562 0.6179 -177.4218 1.1283 1.0872 179.6373 -179.9162 -0.7862 -1.4057 177.7243 -179.3081 0.4706 0.8653 -179.356 178.8773 -0.1898 -0.9483 179.9846 -178.8169 0.9697 -0.099 179.6876 179.0455 -0.9879 0.267 -179.7664 0.233 179.881 -179.5934 0.0546 -0.0662 -179.9411 179.7604 -0.1145 -0.0005 179.8749 -179.7878 0.0876 -0.3353 -179.9871 179.6983 0.0465 -177.8117 1.2141 1.1493 -179.8249 179.2548 -1.3159 0.2 179.6293 1.4556 -174.8176 -179.4347 4.2921 -0.1795 179.4751 -179.2963 0.3583 -1.1722 179.1732 179.7995 0.1449 -1.4894 175.0645 179.1002 -4.3459 145.9108 -34.6381 -146.6657 -23.5061 96.6688 37.077 160.2365 -79.5886 171.9332 -6.6136 -2.366 179.0871 -171.4278 7.8768 3.0962 -177.5991 -0.9669 177.2268 179.6275 -2.1789 1.6265 -178.9126 -178.9633 0.4976 0.1069 -179.3545 178.6598 -0.8016 -1.4521 -179.7653 179.2595 0.9463 -142.9781 36.3542 146.3445 23.1554 -97.1831 -35.4718 -158.6609 81.0005 174.8968 -3.7413 -1.2731 -179.9112 -175.4517 3.7595 0.4714 179.6826 -0.784 179.7449 179.4056 -0.0655 -0.0198 -179.6062 179.7904 0.2041 1.0534 -179.358 179.6887 -0.7226 0.5558 -179.9701 -178.6621 0.8119 178.5094 -1.2748 -0.8906 179.3252 -177.3352 0.7025 2.1008 -179.8615 -0.3465 179.1573 -179.8045 -0.3008 1.5588 -179.1055 -178.983 0.3527 -0.9354 179.725 178.8505 -0.4891 -1.4922 179.0016 -179.5165 0.9772 60.4738 178.2868 -60.572 -179.0915 -61.2785 59.8628 -59.1411 58.672 179.8132 177.861 -62.3635 57.6956 61.9758 -178.2487 -58.1897 -60.1424 59.6331 179.6922 4.1611 -170.9148 179.9827 4.9068 -135.7004 45.9468 48.1213 -130.2316 18.0782 -107.9477 138.0223 -165.9139 68.0602 -45.9698 83.1694 -109.0497 -91.9854 75.7954 -179.5026 1.3896 -1.1185 179.7737 179.3083 0.5228 0.9006 -177.8849 178.2404 9.0438 -160.6455 8.0802 0.7036 -179.4675 179.8185 -0.3526 -0.2642 -179.6246 178.5106 -0.8499 -20.4427 -142.1785 99.3203 -19.9577 99.4782 -141.8245 -0.0403 179.5514 -179.868 -0.2762 -0.1771 -179.7689 179.1807 -0.4111 24.3483 -90.3406 142.1463 141.8091 27.1202 -100.3929 -91.0853 154.2257 26.7126 175.2547 -65.8445 54.0074 61.3296 -179.7696 -59.9178 -67.6929 51.2079 171.0598 54.8017 174.2118 -64.7596 167.2903 -73.2995 47.7291 -63.0071 56.4031 177.4317 57.5546 177.0735 -61.4104 170.0082 -70.4729 51.0432 -60.1958 59.3231 -179.1608 174.8678 -65.8589 54.0112 60.4156 179.6888 -60.441 -68.6832 50.59 170.4602 -1.9847 177.1503 179.7186 -1.1463 1.6868 -178.8514 179.9706 -0.5676 -54.4196 73.7257 -172.5153 127.3288 -104.5259 9.2331 0.8306 -179.7182 -178.3021 1.1491 -0.2277 179.1739 -179.6862 -0.2846 0.6615 179.9648 -178.7881 0.5153 -0.961 179.7363 179.6406 0.3378</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="453">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">saddle point</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 894</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="441">-0.01828 0.00185 0.00248 0.00290 0.00310 0.00329 0.00341 0.00347 0.00395 0.00420 0.00443 0.00476 0.00487 0.00498 0.00517 0.00523 0.00542 0.00597 0.00614 0.00660 0.00684 0.00731 0.00766 0.00925 0.01017 0.01077 0.01101 0.01201 0.01291 0.01354 0.01422 0.01492 0.01517 0.01563 0.01634 0.01678 0.01694 0.01725 0.01758 0.01769 0.01779 0.01789 0.01793 0.01797 0.01807 0.01813 0.01817 0.01824 0.01833 0.01854 0.01855 0.01862 0.01872 0.01900 0.01966 0.01984 0.02033 0.02076 0.02151 0.02179 0.02189 0.02215 0.02237 0.02246 0.02275 0.02282 0.02318 0.02362 0.02405 0.02432 0.02443 0.02453 0.02467 0.02481 0.02501 0.02519 0.02526 0.02544 0.02551 0.02572 0.02585 0.02618 0.02646 0.02649 0.02650 0.02683 0.02694 0.02730 0.02780 0.02812 0.02825 0.02844 0.02845 0.02866 0.02888 0.02894 0.02903 0.02904 0.02908 0.02938 0.02951 0.02956 0.02964 0.02980 0.03021 0.03096 0.03123 0.03201 0.03275 0.03520 0.03583 0.03697 0.04007 0.04159 0.04198 0.04411 0.04422 0.04439 0.04477 0.04493 0.04541 0.04554 0.04564 0.04569 0.04592 0.04594 0.04612 0.04635 0.04639 0.04666 0.04669 0.04676 0.04693 0.04704 0.04728 0.04766 0.04826 0.04855 0.04891 0.05225 0.05236 0.05585 0.05797 0.06063 0.06145 0.06248 0.06320 0.06688 0.07093 0.07303 0.07440 0.07469 0.07537 0.07787 0.07858 0.08497 0.09055 0.09179 0.09407 0.09570 0.09729 0.09933 0.10310 0.10822 0.10918 0.10923 0.10932 0.10940 0.10952 0.10977 0.11014 0.11079 0.11169 0.11325 0.11554 0.11583 0.11617 0.11652 0.11689 0.11749 0.11811 0.11992 0.12066 0.12117 0.12131 0.12168 0.12231 0.12233 0.12291 0.12294 0.12317 0.12329 0.12350 0.12391 0.12411 0.12419 0.12425 0.12431 0.12439 0.12455 0.12494 0.12569 0.12574 0.12675 0.12716 0.12802 0.12833 0.12842 0.12876 0.12980 0.13041 0.13086 0.13232 0.13281 0.13333 0.13410 0.13430 0.14001 0.14295 0.14351 0.14400 0.14454 0.14665 0.14837 0.14896 0.14945 0.14959 0.15020 0.15024 0.15085 0.15093 0.15332 0.15385 0.15530 0.15642 0.16027 0.16107 0.16184 0.16769 0.17043 0.17083 0.17276 0.17319 0.17478 0.17657 0.17833 0.18140 0.18420 0.18545 0.18704 0.19033 0.19093 0.19190 0.19271 0.19280 0.19305 0.19343 0.19363 0.19368 0.19429 0.19438 0.19472 0.19486 0.19490 0.19504 0.19549 0.19625 0.19835 0.19896 0.20063 0.20294 0.20710 0.20842 0.21958 0.22259 0.22799 0.22937 0.22939 0.23353 0.23391 0.23785 0.23947 0.24211 0.25060 0.25254 0.25544 0.25852 0.25980 0.26349 0.26676 0.26881 0.27020 0.27743 0.27982 0.28119 0.28466 0.28602 0.28648 0.28745 0.28815 0.28973 0.29012 0.29095 0.29145 0.29397 0.29717 0.29886 0.30383 0.30481 0.30846 0.31007 0.31706 0.32071 0.32173 0.32488 0.32568 0.33101 0.33693 0.33870 0.33965 0.34112 0.34161 0.34345 0.34347 0.34389 0.34412 0.34422 0.34461 0.34479 0.34528 0.34564 0.34571 0.34590 0.34609 0.34630 0.34672 0.34706 0.34745 0.34773 0.34830 0.34861 0.34889 0.34935 0.34975 0.35019 0.35063 0.35105 0.35187 0.35214 0.35316 0.35418 0.35528 0.35555 0.35644 0.35734 0.35791 0.36089 0.36098 0.36242 0.36269 0.36431 0.36470 0.36483 0.36500 0.36522 0.36542 0.36543 0.36553 0.36567 0.36574 0.36588 0.36592 0.36629 0.36643 0.36675 0.36716 0.36733 0.36745 0.36756 0.36766 0.36783 0.36814 0.36869 0.36909 0.36928 0.36984 0.37029 0.37062 0.37090 0.37188 0.37270 0.37499 0.37579 0.38093 0.38376 0.38936 0.39607 0.39930 0.42526 0.42591 0.42635 0.42763 0.42833 0.42944 0.43122 0.43160 0.43205 0.43230 0.43283 0.43350 0.43637 0.43905 0.45486 0.46798 0.47625 0.47952 0.48307 0.48449 0.48551 0.48669 0.48696 0.48727 0.48753 0.48779 0.48825 0.48855 0.48865 0.48887 0.48945 0.49275 0.51812 0.51948 0.52320 0.52386 0.52475 0.52519 0.52567 0.52796 0.63485 0.76851 2.71648</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda0">2.138195176e-11</scalar>
                        <scalar dataType="xsd:double" dictRef="g:lambda">0.00000000e+00</scalar>
                     </list>
                     <list cmlx:templateRef="nolinear">
                        <scalar dataType="xsd:string" dictRef="g:linear">Linear search</scalar>
                     </list>
                     <list cmlx:templateRef="iteration">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00004720 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000000 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="902">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 R154 R155 R156 R157 R158 R159 R160 R161 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 A278 A279 A280 A281 A282 A283 A284 A285 A286 A287 A288 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 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417 D418 D419 D420 D421 D422 D423 D424 D425 D426 D427 D428 D429 D430 D431 D432 D433 D434 D435 D436 D437 D438 D439 D440 D441 D442 D443 D444 D445 D446 D447 D448 D449 D450 D451 D452 D453</array>
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                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000003 0.000000 0.000362 0.000047</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">-2.684423e-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="161">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 R154 R155 R156 R157 R158 R159 R160 R161</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="161">1 1 1 1 1 2 2 2 5 5 6 6 6 7 7 7 8 8 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 21 21 22 22 22 23 23 24 24 25 26 30 30 31 31 31 32 32 33 33 34 35 39 39 40 40 40 41 41 42 42 43 44 48 48 49 49 49 50 50 51 51 52 53 59 59 60 60 60 61 61 62 62 63 64 75 75 77 77 77 81 81 81 85 85 85 89 89 89 93 93 93 97 97 97 101 101 101 102 102 103 103 105 105 106 106 107 107 108 109 110 110 112 112 114 114 114 115 115 116 119 119 119 120 120 120 121 121 121 122 122 122 137 137 137 138 138 139 139 140 140 142 142 144 148</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="161">2 5 6 7 8 3 4 5 136 148 21 30 59 39 48 76 9 10 11 12 12 93 97 85 89 16 17 20 17 70 76 16 18 76 19 72 23 24 25 26 29 26 71 25 27 28 73 32 33 34 35 38 35 36 34 74 75 37 41 42 43 44 47 44 45 43 74 75 46 50 51 52 53 58 53 54 52 55 56 57 61 62 63 64 69 64 65 63 66 67 68 77 81 78 79 80 82 83 84 86 87 88 90 91 92 94 95 96 98 99 100 102 103 148 104 105 106 107 108 109 110 111 112 113 114 115 116 117 116 118 115 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 138 139 148 140 141 142 143 144 145 144 146 147 149</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="161">2.0707 2.0959 2.35 2.3339 2.082 1.0886 1.0917 1.4483 1.0852 1.5153 1.8403 1.8442 1.8431 1.8495 1.8452 1.839 1.3897 1.3864 1.4418 1.4431 1.563 1.5304 1.5206 1.5281 1.521 1.3919 1.3951 1.0859 1.3897 1.0879 1.4008 1.3944 1.0861 1.3952 1.0858 1.0858 1.4005 1.3947 1.3914 1.3953 1.0861 1.3909 1.0865 1.393 1.0845 1.0853 1.0859 1.3946 1.3944 1.3953 1.3923 1.0845 1.392 1.0846 1.3933 1.3745 1.5273 1.0853 1.3989 1.3962 1.393 1.3924 1.0844 1.3897 1.0844 1.3964 1.371 1.5278 1.0852 1.4007 1.3972 1.3925 1.3938 1.0859 1.3918 1.0874 1.394 1.0854 1.0859 1.0861 1.3971 1.4023 1.3944 1.392 1.0859 1.3943 1.0855 1.3918 1.0872 1.0859 1.0858 1.5306 1.5472 1.0931 1.0931 1.0945 1.0949 1.0949 1.0942 1.0941 1.0941 1.0944 1.0944 1.092 1.0951 1.0932 1.0942 1.0944 1.0921 1.0949 1.0944 1.3406 1.4928 1.5361 1.0935 1.5608 1.4 1.4009 1.3766 1.3727 1.3915 1.0852 1.3919 1.0863 1.4437 1.4443 1.3931 1.0862 1.3931 1.0862 1.5732 1.5225 1.5259 1.5288 1.5216 1.086 1.0947 1.0941 1.0919 1.0941 1.0928 1.0916 1.0937 1.0938 1.0942 1.0949 1.0941 1.0914 1.4 1.3949 1.5234 1.3916 1.0876 1.3941 1.0865 1.3956 1.0867 1.3915 1.0863 1.0862 1.0956</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="161">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="288">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 A278 A279 A280 A281 A282 A283 A284 A285 A286 A287 A288</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="288">2 2 2 5 5 5 6 6 7 1 1 3 3 4 1 1 2 2 136 1 1 1 21 21 30 1 1 1 39 39 48 1 1 9 8 8 9 9 9 12 12 93 10 10 10 11 11 85 16 16 17 17 17 70 16 16 18 13 13 15 13 13 14 6 6 23 25 25 26 21 21 26 21 21 25 22 22 24 22 22 23 6 6 32 34 34 35 30 30 35 30 30 34 31 31 33 31 31 32 7 7 41 43 43 44 39 39 44 39 39 43 40 40 42 40 40 41 7 7 50 52 52 53 48 48 53 48 48 52 49 49 51 49 49 50 6 6 61 63 63 64 59 59 64 59 59 63 60 60 62 60 60 61 33 34 34 34 43 43 77 7 7 14 75 75 75 78 78 79 75 75 75 82 82 83 12 12 12 86 86 87 12 12 12 90 90 91 11 11 11 94 94 95 11 11 11 98 98 99 102 102 103 101 101 104 101 101 106 102 102 108 103 103 110 103 103 112 105 105 106 106 116 107 107 116 108 108 108 115 115 119 109 109 109 114 114 121 110 110 112 114 114 114 124 124 125 114 114 114 127 127 128 115 115 115 130 130 131 115 115 115 133 133 134 138 138 139 137 137 140 137 137 142 138 138 144 139 139 144 140 140 142 5 5 5 101 101 137</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="288">1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 59 59 59 60 60 60 61 61 61 62 62 62 63 63 63 64 64 64 74 75 75 75 75 75 75 76 76 76 77 77 77 77 77 77 81 81 81 81 81 81 85 85 85 85 85 85 89 89 89 89 89 89 93 93 93 93 93 93 97 97 97 97 97 97 101 101 101 102 102 102 103 103 103 105 105 105 106 106 106 107 107 107 108 109 110 110 110 112 112 112 114 114 114 114 114 114 115 115 115 115 115 115 116 116 116 119 119 119 119 119 119 120 120 120 120 120 120 121 121 121 121 121 121 122 122 122 122 122 122 137 137 137 138 138 138 139 139 139 140 140 140 142 142 142 144 144 144 148 148 148 148 148 148</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="288">6 7 8 6 7 8 7 8 8 3 4 4 5 5 136 148 136 148 148 21 30 59 30 59 59 39 48 76 48 76 76 9 10 10 11 12 12 93 97 93 97 97 11 85 89 85 89 89 17 20 20 70 76 76 18 76 76 15 19 19 14 72 72 23 24 24 26 29 29 26 71 71 25 27 27 24 28 28 23 73 73 32 33 33 35 38 38 35 36 36 34 74 74 33 75 75 32 37 37 41 42 42 44 47 47 44 45 45 43 74 74 42 75 75 41 46 46 50 51 51 53 58 58 53 54 54 52 55 55 51 56 56 50 57 57 61 62 62 64 69 69 64 65 65 63 66 66 62 67 67 61 68 68 42 43 77 81 77 81 81 14 15 15 78 79 80 79 80 80 82 83 84 83 84 84 86 87 88 87 88 88 90 91 92 91 92 92 94 95 96 95 96 96 98 99 100 99 100 100 103 148 148 104 105 105 106 107 107 108 109 109 110 111 111 112 113 113 114 115 116 117 117 116 118 118 115 119 120 119 120 120 114 121 122 121 122 122 112 123 123 124 125 126 125 126 126 127 128 129 128 129 129 130 131 132 131 132 132 133 134 135 134 135 135 139 148 148 140 141 141 142 143 143 144 145 145 144 146 146 142 147 147 101 137 149 137 149 149</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="288">122.7705 124.1728 62.315 116.2937 115.2575 102.977 112.9774 100.831 106.2158 116.2205 118.2032 112.6521 116.5894 116.5994 110.0864 117.1399 116.2871 120.214 115.5061 117.7173 112.8739 117.0569 100.84 104.5681 101.3895 117.5438 115.5658 114.4314 99.8585 104.5098 102.8395 125.8475 121.6088 109.7697 108.1951 109.0951 101.8275 106.9689 108.9746 113.0113 115.0555 110.3022 101.8527 106.9986 108.6714 113.188 114.8466 110.5476 119.8517 120.0709 120.0759 119.8307 120.426 119.7266 119.6367 120.1704 120.1927 120.2252 120.1305 119.6439 119.9807 120.4013 119.602 122.7063 117.9711 119.3107 119.9477 120.0979 119.9542 120.2352 120.0378 119.7267 120.4731 119.4908 120.0361 119.9634 120.5625 119.4732 120.0693 120.138 119.7926 125.6553 116.7183 117.6188 120.733 120.0334 119.2277 120.3372 119.9571 119.6985 123.5628 116.4778 119.9569 117.2078 125.017 117.6755 120.5134 119.7537 119.7319 123.1148 119.3254 117.3177 120.7922 119.9891 119.2161 120.6886 119.858 119.4376 123.3486 117.0931 119.5547 117.4405 124.4941 118.0417 120.3377 119.8737 119.7864 117.2356 123.3445 119.301 119.7019 120.1182 120.1796 120.2122 119.7875 119.9863 120.267 120.2935 119.4349 120.2293 120.1643 119.6043 120.2744 120.1414 119.5829 123.423 117.3981 119.1764 119.7139 120.1524 120.1315 120.3208 120.2272 119.4516 120.2894 119.5027 120.1787 120.2093 120.1461 119.6428 120.2497 120.1626 119.5844 116.0289 107.1977 111.995 108.1047 111.9471 108.3977 109.0624 116.9166 123.7426 119.3346 110.6142 110.724 111.6369 106.4912 108.5947 108.6102 110.1362 110.1316 111.4042 108.6193 108.277 108.1947 108.9596 111.7159 111.1467 108.2373 108.0541 108.6169 109.7371 111.5372 110.6004 107.9196 108.104 108.8405 111.0205 109.088 111.6787 107.9686 108.4804 108.5018 111.6235 110.5852 109.689 108.6802 108.1513 108.0088 120.2895 124.2416 115.3486 116.12 129.5671 114.1525 121.5888 120.1762 118.2153 121.4168 125.0963 112.5023 120.8697 119.9643 119.16 121.0032 119.045 119.9407 108.0688 107.9286 120.323 119.4575 120.2192 120.1512 119.7146 120.1311 102.4722 108.5894 107.3802 114.7051 113.4568 109.6581 102.9003 106.6033 108.6963 113.2834 114.576 110.1381 119.4292 120.2951 120.2744 110.5184 109.5589 111.84 108.0095 108.6969 108.1094 109.0705 111.2961 111.8975 108.2855 108.1064 108.0693 108.9298 111.5759 111.3449 108.3072 107.9739 108.5975 110.6826 109.727 111.4471 108.1435 108.5099 108.2357 118.4916 120.3813 121.1046 120.6854 119.5151 119.7938 120.9766 119.2053 119.8159 120.3048 119.6929 120.0 120.1207 119.6745 120.202 119.389 120.2635 120.3438 115.7657 112.162 107.958 107.2221 106.4199 106.8221</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
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                               dictRef="g:deriv"
                               size="452">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">1</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">lanl2dz</scalar>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.5250000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">6 7</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">lanl2dz</scalar>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.8700000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="146">9 10 74 108 109 2 5 11 12 13 14 15 16 17 21 22 23 24 25 26 30 31 32 33 34 35 39 40 41 42 43 44 48 49 50 51 52 53 59 60 61 62 63 64 75 76 77 81 85 89 93 97 101 102 103 106 107 110 112 114 115 116 119 120 121 122 137 138 139 140 142 144 148 3 4 18 19 20 27 28 29 36 37 38 45 46 47 54 55 56 57 58 65 66 67 68 69 70 71 72 73 78 79 80 82 83 84 86 87 88 90 91 92 94 95 96 98 99 100 104 111 113 117 118 123 124 125 126 127 128 129 130 131 132 133 134 135 136 141 143 145 146 147 149 8 105</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31g(d,p)</scalar>
                     </module>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">19</scalar>
                           <module cmlx:templateRef="header">
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D and up</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="3">1 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="3">511.9951763 93.2801074 23.2206669</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="3">-10.00000000 -72.55482820 -12.74502310</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="3">0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - D</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">0 1 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">173.1180854 185.2419886 73.1517847 14.6884157</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">3.00000000 23.83518250 473.89304880 157.63458230</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - D</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">0 1 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">100.7191369 130.8345665 53.8683720 14.0989469</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">5.00000000 6.49909360 351.46053950 85.50160360</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                           </module>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">5</scalar>
                           <module cmlx:templateRef="header">
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D and up</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="5">1 2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">462.1211423 93.6863701 21.2349094 6.3388415 2.0620684</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">-10.00000000 -79.48646580 -28.36682510 -9.85775890 -1.01637830</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - D</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">78.0831823 58.9576810 36.0571255 11.2464453 2.6757561</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">3.00000000 12.91041540 150.02502980 71.70831460 23.03970120</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - D</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="6">0 1 2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="6">75.1617880 57.4544041 47.9481748 18.4588360 5.9414190 1.8487507</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="6">5.00000000 6.34465070 198.55851040 111.14708200 40.39441440 6.44832330</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="6">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                           </module>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">5</scalar>
                           <module cmlx:templateRef="header">
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D and up</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="5">1 2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">462.1211423 93.6863701 21.2349094 6.3388415 2.0620684</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">-10.00000000 -79.48646580 -28.36682510 -9.85775890 -1.01637830</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - D</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">78.0831823 58.9576810 36.0571255 11.2464453 2.6757561</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">3.00000000 12.91041540 150.02502980 71.70831460 23.03970120</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - D</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="6">0 1 2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="6">75.1617880 57.4544041 47.9481748 18.4588360 5.9414190 1.8487507</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="6">5.00000000 6.34465070 198.55851040 111.14708200 40.39441440 6.44832330</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="6">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                           </module>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">5</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">31</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">32</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">33</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">34</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">35</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">37</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">38</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">39</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">40</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">41</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">42</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">43</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">44</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">45</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">46</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">47</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">48</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">49</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">50</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">51</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">52</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">53</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">54</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">55</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">56</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">57</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">58</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">59</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">60</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">61</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">62</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">63</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">64</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">65</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">66</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">67</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">68</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">69</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">70</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">71</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">72</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">73</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">74</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">75</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">76</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">77</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">78</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">79</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">80</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">81</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">82</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">83</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">84</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">85</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">86</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">87</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">88</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">89</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">90</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">91</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">92</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">93</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">94</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">95</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">96</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">97</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">98</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">99</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">100</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">101</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">102</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">103</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">104</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">105</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">5</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">106</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">107</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">108</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">109</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">110</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">111</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">112</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">113</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">114</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">115</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">116</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">117</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">118</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">119</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">120</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">121</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">122</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">123</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">124</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">125</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">126</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">127</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">128</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">129</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">130</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">131</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">132</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">133</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">134</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">135</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">136</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">137</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">138</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">139</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">140</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">141</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">142</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">143</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">144</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">145</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">146</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">147</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">148</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">149</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                     </module>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <module cmlx:templateRef="erniedeleted">
                        <list cmlx:templateRef="deleted">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:erniedeleted">1</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:ernietotal">1213</scalar>
                           </list>
                        </list>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">149</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">149</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">149</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>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.2144901337</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">TetraHydroFuran</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">7.425700</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.974025</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C68H71B2CuO5P2</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="Cu"
                                 id="a1"
                                 x3="-0.122456"
                                 y3="0.137877"
                                 z3="-0.19333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.346269"
                                 y3="0.681901"
                                 z3="-1.547843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a3"
                                 x3="1.363551"
                                 y3="1.729357"
                                 z3="-1.843666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.556926"
                                 y3="0.006633"
                                 z3="-2.379373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.960312"
                                 y3="0.356986"
                                 z3="-0.277079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a6"
                                 x3="-0.931309"
                                 y3="-2.06083"
                                 z3="-0.008896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a7"
                                 x3="-1.225502"
                                 y3="1.635698"
                                 z3="1.216307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a8"
                                 x3="-0.720886"
                                 y3="0.613745"
                                 z3="-2.129901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.168119"
                                 y3="1.856818"
                                 z3="-2.561232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.1151"
                                 y3="-0.364558"
                                 z3="-3.029698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <bond atomRefs2="a89 a90" order="S"/>
                           <bond atomRefs2="a89 a92" order="S"/>
                           <bond atomRefs2="a89 a91" order="S"/>
                           <bond atomRefs2="a93 a94" order="S"/>
                           <bond atomRefs2="a93 a96" order="S"/>
                           <bond atomRefs2="a93 a95" order="S"/>
                           <bond atomRefs2="a97 a98" order="S"/>
                           <bond atomRefs2="a97 a100" order="S"/>
                           <bond atomRefs2="a97 a99" order="S"/>
                           <bond atomRefs2="a101 a103" order="S"/>
                           <bond atomRefs2="a101 a148" order="S"/>
                           <bond atomRefs2="a101 a102" order="S"/>
                           <bond atomRefs2="a102 a105" order="S"/>
                           <bond atomRefs2="a102 a104" order="S"/>
                           <bond atomRefs2="a103 a106" order="S"/>
                           <bond atomRefs2="a103 a107" order="S"/>
                           <bond atomRefs2="a105 a108" order="S"/>
                           <bond atomRefs2="a105 a109" order="S"/>
                           <bond atomRefs2="a106 a111" order="S"/>
                           <bond atomRefs2="a106 a110" order="S"/>
                           <bond atomRefs2="a107 a113" order="S"/>
                           <bond atomRefs2="a107 a112" order="S"/>
                           <bond atomRefs2="a108 a114" order="S"/>
                           <bond atomRefs2="a109 a115" order="S"/>
                           <bond atomRefs2="a110 a117" order="S"/>
                           <bond atomRefs2="a110 a116" order="S"/>
                           <bond atomRefs2="a112 a116" order="S"/>
                           <bond atomRefs2="a112 a118" order="S"/>
                           <bond atomRefs2="a114 a115" order="S"/>
                           <bond atomRefs2="a114 a120" order="S"/>
                           <bond atomRefs2="a114 a119" order="S"/>
                           <bond atomRefs2="a115 a121" order="S"/>
                           <bond atomRefs2="a115 a122" order="S"/>
                           <bond atomRefs2="a116 a123" order="S"/>
                           <bond atomRefs2="a119 a126" order="S"/>
                           <bond atomRefs2="a119 a124" order="S"/>
                           <bond atomRefs2="a119 a125" order="S"/>
                           <bond atomRefs2="a120 a127" order="S"/>
                           <bond atomRefs2="a120 a128" order="S"/>
                           <bond atomRefs2="a120 a129" order="S"/>
                           <bond atomRefs2="a121 a132" order="S"/>
                           <bond atomRefs2="a121 a131" order="S"/>
                           <bond atomRefs2="a121 a130" order="S"/>
                           <bond atomRefs2="a122 a135" order="S"/>
                           <bond atomRefs2="a122 a134" order="S"/>
                           <bond atomRefs2="a122 a133" order="S"/>
                           <bond atomRefs2="a137 a138" order="S"/>
                           <bond atomRefs2="a137 a139" order="S"/>
                           <bond atomRefs2="a137 a148" order="S"/>
                           <bond atomRefs2="a138 a140" order="S"/>
                           <bond atomRefs2="a138 a141" order="S"/>
                           <bond atomRefs2="a139 a142" order="S"/>
                           <bond atomRefs2="a139 a143" order="S"/>
                           <bond atomRefs2="a140 a145" order="S"/>
                           <bond atomRefs2="a140 a144" order="S"/>
                           <bond atomRefs2="a142 a144" order="S"/>
                           <bond atomRefs2="a142 a146" order="S"/>
                           <bond atomRefs2="a144 a147" order="S"/>
                           <bond atomRefs2="a148 a149" order="S"/>
                        </bondArray>
                        <formula concise="C68H71B2CuO5P2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1043.8401220000014</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C39H32OP2.C23H27BO2.C6H12BO2.Cu/c1-39(2)33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32;1-6-20(18-13-9-7-10-14-18)21(19-15-11-8-12-16-19)17-24-25-22(2,3)23(4,5)26-24;1-5(2)6(3,4)9-7-8-5;/h3-28H,1-2H3;6-17,20H,1H2,2-5H3;1-4H3;/q;;+1;-1/rC68H71B2CuO5P2/c1-64(2)56-43-29-45-59-62(56)72-63-57(64)44-30-46-60(63)78(53-39-25-15-26-40-53,54-41-27-16-28-42-54)71(70-75-67(7,8)68(9,10)76-70,77(59,51-35-21-13-22-36-51)52-37-23-14-24-38-52)48-58(71)61(50-33-19-12-20-34-50)55(49-31-17-11-18-32-49)47-69-73-65(3,4)66(5,6)74-69/h11-47,58,61H,48H2,1-10H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:77,81,13,49,22,60,16,17,52,53,25,26,63,64,44,35,15,14,51,50,24,23,62,61,40,31,41,32,76,48,21,59,43,34,39,30,42,33,75,74,7,6;2,119,120,121,122,5,144,116,140,142,110,112,138,139,106,107,102,137,103,148,101,114,115,105,108,109;85,89,93,97,12,11,8,10,9;1/E:(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)(41,42);(2,3,4,5)(9,10)(11,12)(13,14)(15,16)(22,23)(25,26);(1,2,3,4)(5,6)(8,9);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3;1.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3;7+1;/rA:149nCuCHHCP4P4BOOCCC3C3C3C3C3HHHC3C3C3C3C3C3HHHC3C3C3C3C3C3HHHC3C3C3C3C3C3HHHC3C3C3C3C3C3HHHHHC3C3C3C3C3C3HHHHHHHHHOCC3CHHHCHHHCHHHCHHHCHHHCHHHC3C3C3HBC3C3OOC3HC3HCCC3HHCCCCHHHHHHHHHHHHHHC3C3C3C3HC3HC3HHHCH/rB:s1;s2;s2;s1s2;s1;s1;s1;s8;s8;s9;s10s11;;;;s13s15;s13s14;s15;s16;s13;s6;;s21;s21;s22s24;s22s23;s24;s25;s22;s6;;s30;s30;s31s33;s31s32;s32;s35;s31;s7;;s39;s39;s40s42;s40s41;s41;s44;s40;s7;;s48;s48;s49s51;s49s50;s50;s51;s52;s53;s49;s6;;s59;s59;s60s62;s60s61;s61;s62;s63;s64;s60;s14;s23;s17;s26;s33s42;s34s43;s7s14s15;s75;s77;s77;s77;s75;s81;s81;s81;s12;s85;s85;s85;s12;s89;s89;s89;s11;s93;s93;s93;s11;s97;s97;s97;;s101;s101;s102;s102;s103;s103;s105;s105;s106;s106;s107;s107;s108;s109s114;s110s112;s110;s112;s114;s114;s115;s115;s116;s119;s119;s119;s120;s120;s120;s121;s121;s121;s122;s122;s122;s5;;s137;s137;s138;s138;s139;s139;s140s142;s140;s142;s144;s5s101s137;s148;/rC:-,1225,,1379,-,1933;1,3463,,6819,-1,5478;1,3636,1,7294,-1,8437;1,5569,,0066,-2,3794;1,9603,,3570,-,2771;-,9313,-2,0608,-,0089;-1,2255,1,6357,1,2163;-,7209,,6137,-2,1299;-1,1681,1,8568,-2,5612;-1,1151,-,3646,-3,0297;-2,1617,1,6475,-3,5848;-1,7290,,2658,-4,1735;-,5696,,6905,5,7045;,2702,1,0387,3,4709;-2,0968,1,2135,3,9074;-1,8660,,9123,5,2491;,5009,,7584,4,8124;-3,1112,1,3959,3,5647;-2,7031,,8550,5,9384;-,3925,,4581,6,7503;-1,1796,-2,7425,1,6824;-1,5117,-3,6680,4,2990;-2,0854,-3,7747,1,9568;-,4474,-2,1807,2,7281;-,6092,-2,6431,4,0321;-2,2499,-4,2344,3,2592;,2521,-1,3786,2,5194;-,0313,-2,1941,4,8335;-1,6444,-4,0257,5,3158;-2,6221,-2,2643,-,7165;-5,2509,-2,3382,-1,6878;-2,9905,-3,1955,-1,6871;-3,6062,-1,3940,-,2492;-4,9257,-1,4116,-,6966;-4,2933,-3,2226,-2,1768;-2,2559,-3,8927,-2,0752;-4,5658,-3,9426,-2,9418;-6,2625,-2,3852,-2,0759;-3,0477,1,8476,,9813;-5,7565,2,0874,,2859;-3,6789,3,0960,,9865;-3,8306,,7351,,6669;-5,1758,,8213,,3025;-5,0198,3,2142,,6411;-3,1133,3,9858,1,2395;-5,4920,4,1913,,6400;-6,7971,2,2028,,0033;-,6839,3,3950,1,0892;-,0626,6,1041,,7555;-,6045,3,9501,-,1944;-,4342,4,2040,2,2007;-,1193,5,5515,2,0325;-,3061,5,2998,-,3565;-,7987,3,3281,-1,0649;-,4963,3,7918,3,2029;,0732,6,1702,2,9038;-,2575,5,7219,-1,3560;,1735,7,1563,,6271;-,0007,-3,3745,-,9062;1,3397,-5,3187,-2,4124;,3883,-4,5805,-,3179;,3136,-3,1379,-2,2521;,9660,-4,1119,-3,0024;1,0640,-5,5433,-1,0665;,1635,-4,7770,,7258;,0155,-2,2002,-2,7147;1,1898,-3,9238,-4,0482;1,3647,-6,4744,-,5960;1,8515,-6,0767,-2,9978;1,1018,1,0497,2,7696;-2,6656,-4,2174,1,1519;1,5140,,5702,5,1545;-2,9557,-5,0337,3,4642;-3,2196,-,4914,,7125;-5,9195,-,4758,-,0115;-1,0308,1,2767,3,0094;-7,1613,-,2294,-,8717;-7,6849,-1,1684,-1,0696;-7,8711,,4176,-,3498;-6,9037,,2350,-1,8287;-6,3509,-1,1270,1,3240;-7,0367,-,4644,1,8621;-6,8606,-2,0769,1,1327;-5,4891,-1,3253,1,9682;-,6520,,3817,-5,2513;-,2569,-,6154,-5,4677;-1,0518,,8004,-6,1797;,1783,1,0097,-4,9139;-2,8748,-,6105,-4,6558;-2,4818,-1,5629,-5,0247;-3,5801,-,8273,-3,8507;-3,4132,-,1240,-5,4760;-3,5215,1,5999,-2,8843;-3,5850,,7425,-2,2091;-3,6491,2,5088,-2,2885;-4,3445,1,5373,-3,6029;-2,1137,2,8088,-4,5653;-1,1060,2,9635,-4,9569;-2,7930,2,6315,-5,4056;-2,4293,3,7286,-4,0633;4,1700,-,8710,-,8144;4,7977,,2494,-1,1992;4,8425,-2,1965,-,9536;5,7742,,1157,-1,6726;4,3916,1,7408,-,9827;4,1645,-3,3137,-1,4558;6,1733,-2,3572,-,5465;4,6805,2,4001,,1907;3,9505,2,5895,-1,9673;4,8030,-4,5448,-1,5696;3,1315,-3,2221,-1,7759;6,8126,-3,5888,-,6553;6,7013,-1,5078,-,1225;4,2174,3,7617,,0650;4,1174,3,9439,-1,4944;6,1297,-4,6886,-1,1697;4,2577,-5,3943,-1,9705;7,8431,-3,6913,-,3276;5,2197,4,6804,,7500;2,8697,3,8521,,7748;5,4063,4,4711,-2,1251;2,9293,4,7729,-1,9598;6,6253,-5,6514,-1,2519;4,9430,5,7290,,6013;5,2237,4,4809,1,8257;6,2332,4,5290,,3730;2,9825,3,4955,1,8030;2,5065,4,8822,,8070;2,1098,3,2404,,2850;5,3228,4,4023,-3,2134;5,5855,5,5170,-1,8597;6,2727,3,8790,-1,8149;2,9764,5,7842,-1,5429;2,9398,4,8533,-3,0509;1,9836,4,3183,-1,6599;2,2716,1,1972,,3351;3,0217,-1,2737,1,3269;3,5708,-,3442,2,2184;2,7247,-2,5525,1,7982;3,7761,-,6768,3,5540;3,8520,,6426,1,8579;2,9348,-2,8917,3,1340;2,3158,-3,2888,1,1117;3,4521,-1,9518,4,0201;4,1992,,0586,4,2330;2,6835,-3,8898,3,4813;3,6132,-2,2109,5,0625;2,7940,-,9001,-,1323;2,2395,-1,7276,-,5886;/R:/0/N:77,81,119,120,121,122,85,89,93,97,116,144,13,49,22,60,110,112,140,142,16,17,52,53,25,26,63,64,44,35,106,107,138,139,15,14,51,50,24,23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                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0341153 0.0279300 0.0242156</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C68H71B2CuO5P2</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="Cu"
                                 id="a1"
                                 x3="-0.122456"
                                 y3="0.137877"
                                 z3="-0.19333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.346269"
                                 y3="0.681901"
                                 z3="-1.547843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a3"
                                 x3="1.363551"
                                 y3="1.729357"
                                 z3="-1.843666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.556926"
                                 y3="0.006633"
                                 z3="-2.379373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.960312"
                                 y3="0.356986"
                                 z3="-0.277079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a6"
                                 x3="-0.931309"
                                 y3="-2.06083"
                                 z3="-0.008896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a7"
                                 x3="-1.225502"
                                 y3="1.635698"
                                 z3="1.216307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a8"
                                 x3="-0.720886"
                                 y3="0.613745"
                                 z3="-2.129901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.168119"
                                 y3="1.856818"
                                 z3="-2.561232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.1151"
                                 y3="-0.364558"
                                 z3="-3.029698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.161693"
                                 y3="1.647488"
                                 z3="-3.5848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.7290"
                                 y3="0.265801"
                                 z3="-4.173483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.569567"
                                 y3="0.690488"
                                 z3="5.704463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.270186"
                                 y3="1.038693"
                                 z3="3.470913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.096845"
                                 y3="1.213548"
                                 z3="3.907353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.866012"
                                 y3="0.91225"
                                 z3="5.249137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.500856"
                                 y3="0.758444"
                                 z3="4.812415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.111165"
                                 y3="1.395931"
                                 z3="3.564673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.703065"
                                 y3="0.854977"
                                 z3="5.938416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.392473"
                                 y3="0.45811"
                                 z3="6.750328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.179555"
                                 y3="-2.74248"
                                 z3="1.682382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
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                           <bond atomRefs2="a148 a149" order="S"/>
                        </bondArray>
                        <formula concise="C68H71B2CuO5P2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1043.8401220000014</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C39H32OP2.C23H27BO2.C6H12BO2.Cu/c1-39(2)33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32;1-6-20(18-13-9-7-10-14-18)21(19-15-11-8-12-16-19)17-24-25-22(2,3)23(4,5)26-24;1-5(2)6(3,4)9-7-8-5;/h3-28H,1-2H3;6-17,20H,1H2,2-5H3;1-4H3;/q;;+1;-1/rC68H71B2CuO5P2/c1-64(2)56-43-29-45-59-62(56)72-63-57(64)44-30-46-60(63)78(53-39-25-15-26-40-53,54-41-27-16-28-42-54)71(70-75-67(7,8)68(9,10)76-70,77(59,51-35-21-13-22-36-51)52-37-23-14-24-38-52)48-58(71)61(50-33-19-12-20-34-50)55(49-31-17-11-18-32-49)47-69-73-65(3,4)66(5,6)74-69/h11-47,58,61H,48H2,1-10H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:77,81,13,49,22,60,16,17,52,53,25,26,63,64,44,35,15,14,51,50,24,23,62,61,40,31,41,32,76,48,21,59,43,34,39,30,42,33,75,74,7,6;2,119,120,121,122,5,144,116,140,142,110,112,138,139,106,107,102,137,103,148,101,114,115,105,108,109;85,89,93,97,12,11,8,10,9;1/E:(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)(41,42);(2,3,4,5)(9,10)(11,12)(13,14)(15,16)(22,23)(25,26);(1,2,3,4)(5,6)(8,9);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3;1.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3;7+1;/rA:149nCuCHHCP4P4BOOCCC3C3C3C3C3HHHC3C3C3C3C3C3HHHC3C3C3C3C3C3HHHC3C3C3C3C3C3HHHC3C3C3C3C3C3HHHHHC3C3C3C3C3C3HHHHHHHHHOCC3CHHHCHHHCHHHCHHHCHHHCHHHC3C3C3HBC3C3OOC3HC3HCCC3HHCCCCHHHHHHHHHHHHHHC3C3C3C3HC3HC3HHHCH/rB:s1;s2;s2;s1s2;s1;s1;s1;s8;s8;s9;s10s11;;;;s13s15;s13s14;s15;s16;s13;s6;;s21;s21;s22s24;s22s23;s24;s25;s22;s6;;s30;s30;s31s33;s31s32;s32;s35;s31;s7;;s39;s39;s40s42;s40s41;s41;s44;s40;s7;;s48;s48;s49s51;s49s50;s50;s51;s52;s53;s49;s6;;s59;s59;s60s62;s60s61;s61;s62;s63;s64;s60;s14;s23;s17;s26;s33s42;s34s43;s7s14s15;s75;s77;s77;s77;s75;s81;s81;s81;s12;s85;s85;s85;s12;s89;s89;s89;s11;s93;s93;s93;s11;s97;s97;s97;;s101;s101;s102;s102;s103;s103;s105;s105;s106;s106;s107;s107;s108;s109s114;s110s112;s110;s112;s114;s114;s115;s115;s116;s119;s119;s119;s120;s120;s120;s121;s121;s121;s122;s122;s122;s5;;s137;s137;s138;s138;s139;s139;s140s142;s140;s142;s144;s5s101s137;s148;/rC:-,1225,,1379,-,1933;1,3463,,6819,-1,5478;1,3636,1,7294,-1,8437;1,5569,,0066,-2,3794;1,9603,,3570,-,2771;-,9313,-2,0608,-,0089;-1,2255,1,6357,1,2163;-,7209,,6137,-2,1299;-1,1681,1,8568,-2,5612;-1,1151,-,3646,-3,0297;-2,1617,1,6475,-3,5848;-1,7290,,2658,-4,1735;-,5696,,6905,5,7045;,2702,1,0387,3,4709;-2,0968,1,2135,3,9074;-1,8660,,9123,5,2491;,5009,,7584,4,8124;-3,1112,1,3959,3,5647;-2,7031,,8550,5,9384;-,3925,,4581,6,7503;-1,1796,-2,7425,1,6824;-1,5117,-3,6680,4,2990;-2,0854,-3,7747,1,9568;-,4474,-2,1807,2,7281;-,6092,-2,6431,4,0321;-2,2499,-4,2344,3,2592;,2521,-1,3786,2,5194;-,0313,-2,1941,4,8335;-1,6444,-4,0257,5,3158;-2,6221,-2,2643,-,7165;-5,2509,-2,3382,-1,6878;-2,9905,-3,1955,-1,6871;-3,6062,-1,3940,-,2492;-4,9257,-1,4116,-,6966;-4,2933,-3,2226,-2,1768;-2,2559,-3,8927,-2,0752;-4,5658,-3,9426,-2,9418;-6,2625,-2,3852,-2,0759;-3,0477,1,8476,,9813;-5,7565,2,0874,,2859;-3,6789,3,0960,,9865;-3,8306,,7351,,6669;-5,1758,,8213,,3025;-5,0198,3,2142,,6411;-3,1133,3,9858,1,2395;-5,4920,4,1913,,6400;-6,7971,2,2028,,0033;-,6839,3,3950,1,0892;-,0626,6,1041,,7555;-,6045,3,9501,-,1944;-,4342,4,2040,2,2007;-,1193,5,5515,2,0325;-,3061,5,2998,-,3565;-,7987,3,3281,-1,0649;-,4963,3,7918,3,2029;,0732,6,1702,2,9038;-,2575,5,7219,-1,3560;,1735,7,1563,,6271;-,0007,-3,3745,-,9062;1,3397,-5,3187,-2,4124;,3883,-4,5805,-,3179;,3136,-3,1379,-2,2521;,9660,-4,1119,-3,0024;1,0640,-5,5433,-1,0665;,1635,-4,7770,,7258;,0155,-2,2002,-2,7147;1,1898,-3,9238,-4,0482;1,3647,-6,4744,-,5960;1,8515,-6,0767,-2,9978;1,1018,1,0497,2,7696;-2,6656,-4,2174,1,1519;1,5140,,5702,5,1545;-2,9557,-5,0337,3,4642;-3,2196,-,4914,,7125;-5,9195,-,4758,-,0115;-1,0308,1,2767,3,0094;-7,1613,-,2294,-,8717;-7,6849,-1,1684,-1,0696;-7,8711,,4176,-,3498;-6,9037,,2350,-1,8287;-6,3509,-1,1270,1,3240;-7,0367,-,4644,1,8621;-6,8606,-2,0769,1,1327;-5,4891,-1,3253,1,9682;-,6520,,3817,-5,2513;-,2569,-,6154,-5,4677;-1,0518,,8004,-6,1797;,1783,1,0097,-4,9139;-2,8748,-,6105,-4,6558;-2,4818,-1,5629,-5,0247;-3,5801,-,8273,-3,8507;-3,4132,-,1240,-5,4760;-3,5215,1,5999,-2,8843;-3,5850,,7425,-2,2091;-3,6491,2,5088,-2,2885;-4,3445,1,5373,-3,6029;-2,1137,2,8088,-4,5653;-1,1060,2,9635,-4,9569;-2,7930,2,6315,-5,4056;-2,4293,3,7286,-4,0633;4,1700,-,8710,-,8144;4,7977,,2494,-1,1992;4,8425,-2,1965,-,9536;5,7742,,1157,-1,6726;4,3916,1,7408,-,9827;4,1645,-3,3137,-1,4558;6,1733,-2,3572,-,5465;4,6805,2,4001,,1907;3,9505,2,5895,-1,9673;4,8030,-4,5448,-1,5696;3,1315,-3,2221,-1,7759;6,8126,-3,5888,-,6553;6,7013,-1,5078,-,1225;4,2174,3,7617,,0650;4,1174,3,9439,-1,4944;6,1297,-4,6886,-1,1697;4,2577,-5,3943,-1,9705;7,8431,-3,6913,-,3276;5,2197,4,6804,,7500;2,8697,3,8521,,7748;5,4063,4,4711,-2,1251;2,9293,4,7729,-1,9598;6,6253,-5,6514,-1,2519;4,9430,5,7290,,6013;5,2237,4,4809,1,8257;6,2332,4,5290,,3730;2,9825,3,4955,1,8030;2,5065,4,8822,,8070;2,1098,3,2404,,2850;5,3228,4,4023,-3,2134;5,5855,5,5170,-1,8597;6,2727,3,8790,-1,8149;2,9764,5,7842,-1,5429;2,9398,4,8533,-3,0509;1,9836,4,3183,-1,6599;2,2716,1,1972,,3351;3,0217,-1,2737,1,3269;3,5708,-,3442,2,2184;2,7247,-2,5525,1,7982;3,7761,-,6768,3,5540;3,8520,,6426,1,8579;2,9348,-2,8917,3,1340;2,3158,-3,2888,1,1117;3,4521,-1,9518,4,0201;4,1992,,0586,4,2330;2,6835,-3,8898,3,4813;3,6132,-2,2109,5,0625;2,7940,-,9001,-,1323;2,2395,-1,7276,-,5886;/R:/0/N:77,81,119,120,121,122,85,89,93,97,116,144,13,49,22,60,110,112,140,142,16,17,52,53,25,26,63,64,44,35,106,107,138,139,15,14,51,50,24,23,62,61,40,31,41,32,102,2,103,137,76,48,21,59,101,43,34,5,39,30,148,42,33,75,114,115,12,11,105,8,1,74,108,109,10,9,7,6/E:(1,2)(3,4,5,6)(7,8,9,10)(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)(51,52,53,54)(56,57)(59,60)(62,63)(65,66)(67,68)(73,74)(75,76)(77,78)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.3,59.3,60.3,62.3,63.3,71.5,77.4,78.4</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0341153 0.0279300 0.0242156</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=  1314  1298  1306  1314  1314 MxSgAt=   149 MxSgA2=   149.</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-3238.03399824652</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3246.71900262488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-8.685004378360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3237.33986004411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">9.379142580769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3264.78393084781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-27.444070803696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3267.33525909341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.551328245601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3267.90606488987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.570805796458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3268.33461881185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.428553921975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3268.41262012546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078001313610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3268.45658432517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043964199715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3268.46126242315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004678097979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3268.46271448590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001452062756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3268.46282724420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000112758291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3268.46283564730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008403109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3268.46283775180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002104494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3268.46283809576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000343964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3268.46283816432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3268.46283817957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3268.46283818101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3268.46283818267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3268.46283818279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-3268.46283818</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.170875335592e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.725182566444e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.599634521056e+04</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  2147483648 LenX=  2142680947 LenY=  2140301641</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=   149.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process    150 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Minotr:  Closed shell wavefunction.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=1111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=   7.4257, EpsInf=   1.9740)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Direct CPHF calculation.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">46090 words used for storage of precomputed grid.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Two-electron integrals replicated using symmetry.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">MDV=    2147483648 using IRadAn=       1.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solving linear equations simultaneously, MaxMat=      72.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoF2E skips out because all densities are zero.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IRaf=         1 NMat=      39 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   450 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     0.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">447 vectors produced by pass  0 Test12= 3.29D-13 1.00D-09 XBig12= 8.24D-02 7.71D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    39 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">447 vectors produced by pass  1 Test12= 3.29D-13 1.00D-09 XBig12= 1.31D-02 1.93D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">447 vectors produced by pass  2 Test12= 3.29D-13 1.00D-09 XBig12= 8.04D-04 4.31D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">444 vectors produced by pass  3 Test12= 3.29D-13 1.00D-09 XBig12= 1.09D-05 4.01D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">444 vectors produced by pass  4 Test12= 3.29D-13 1.00D-09 XBig12= 1.09D-07 4.17D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">444 vectors produced by pass  5 Test12= 3.29D-13 1.00D-09 XBig12= 7.76D-10 3.32D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">373 vectors produced by pass  6 Test12= 3.29D-13 1.00D-09 XBig12= 4.61D-12 1.95D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">82 vectors produced by pass  7 Test12= 3.29D-13 1.00D-09 XBig12= 2.64D-14 1.11D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">7 vectors produced by pass  8 Test12= 3.29D-13 1.00D-09 XBig12= 3.47D-15 1.51D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">6 vectors produced by pass  9 Test12= 3.29D-13 1.00D-09 XBig12= 8.50D-15 2.80D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 10 Test12= 3.29D-13 1.00D-09 XBig12= 3.37D-15 1.61D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 11 Test12= 3.29D-13 1.00D-09 XBig12= 5.04D-15 1.99D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 12 Test12= 3.29D-13 1.00D-09 XBig12= 4.30D-15 1.62D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 2.11D-15</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  3152 with   450 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /home/programes/qq/gaussian/g16.A03/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT691375.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jan 23 22:43:27 2026</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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2.11102 2.11182 2.11573 2.11690 2.11958 2.12264 2.12741 2.13054 2.13371 2.13580 2.13896 2.14029 2.14219 2.14396 2.14473 2.14598 2.14812 2.15116 2.15317 2.15475 2.15641 2.15793 2.15989 2.16065 2.16246 2.16565 2.16674 2.16900 2.16976 2.17130 2.17465 2.17711 2.18082 2.18209 2.18484 2.18573 2.18952 2.19145 2.19514 2.19700 2.19993 2.20357 2.20482 2.20679 2.20973 2.20999 2.21217 2.21539 2.21901 2.21910 2.22096 2.22239 2.22391 2.22536 2.22735 2.22857 2.23187 2.23552 2.23908 2.24294 2.24431 2.25005 2.25093 2.25392 2.25844 2.26140 2.26283 2.26491 2.26712 2.27246 2.27686 2.28027 2.28409 2.28694 2.29459 2.29911 2.29980 2.30251 2.30345 2.30799 2.31075 2.31908 2.32763 2.32955 2.33713 2.34439 2.34943 2.35312 2.35540 2.35832 2.36534 2.37612 2.38085 2.38291 2.38429 2.38520 2.38633 2.38897 2.38979 2.39836 2.40096 2.40244 2.40373 2.40641 2.40812 2.41050 2.41119 2.41526 2.41761 2.41885 2.42239 2.42724 2.43034 2.43547 2.43599 2.44080 2.44596 2.44755 2.45171 2.45575 2.46026 2.46610 2.46755 2.47013 2.47291 2.47454 2.47644 2.47750 2.47838 2.47913 2.48022 2.48176 2.48448 2.48643 2.48695 2.49162 2.49294 2.49399 2.49488 2.49672 2.49702 2.49980 2.50172 2.50577 2.51010 2.51256 2.51375 2.51690 2.51799 2.52078 2.52341 2.52606 2.52847 2.53044 2.53766 2.53907 2.54427 2.54712 2.54900 2.54955 2.55519 2.55900 2.56187 2.56418 2.56776 2.57066 2.57127 2.57422 2.57830 2.58166 2.58272 2.58482 2.58874 2.58936 2.59160 2.59302 2.59576 2.60044 2.60433 2.60591 2.61035 2.61307 2.61388 2.61767 2.61902 2.62233 2.62387 2.62589 2.62630 2.62767 2.63023 2.63172 2.63527 2.63946 2.64118 2.64158 2.64245 2.64643 2.64920 2.65297 2.65775 2.65826 2.66195 2.66364 2.66799 2.67669 2.68405 2.68539 2.68767 2.69278 2.69515 2.69644 2.69871 2.70274 2.70555 2.70857 2.70970 2.71184 2.71827 2.72093 2.72162 2.73056 2.73308 2.73621 2.73725 2.73901 2.74154 2.74209 2.74271 2.74395 2.74594 2.74849 2.75326 2.75403 2.75622 2.75808 2.76277 2.76511 2.76781 2.77250 2.77393 2.77539 2.77841 2.78194 2.78842 2.79473 2.79847 2.80224 2.80923 2.81188 2.81563 2.81661 2.82082 2.82558 2.82797 2.82978 2.83195 2.83529 2.83660 2.83818 2.83905 2.84158 2.84521 2.85000 2.85179 2.85690 2.85850 2.86043 2.86278 2.86514 2.86648 2.87065 2.87689 2.88220 2.88316 2.88840 2.89471 2.89747 2.89877 2.90370 2.90536 2.91329 2.91522 2.92269 2.92625 2.92682 2.92873 2.93280 2.93690 2.94176 2.94458 2.94820 2.95161 2.95726 2.96125 2.96576 2.97063 2.97951 2.98267 2.98500 2.99181 2.99504 2.99658 2.99867 3.00363 3.00641 3.01748 3.01955 3.02796 3.03534 3.04359 3.04972 3.05082 3.05553 3.05992 3.06568 3.06966 3.07302 3.07723 3.07845 3.08391 3.09115 3.10306 3.10735 3.11818 3.12384 3.13405 3.14428 3.14952 3.15297 3.15453 3.16753 3.16936 3.17545 3.17581 3.17871 3.18446 3.19454 3.20680 3.21298 3.21723 3.26014 3.26678 3.29391 3.29538 3.30151 3.30194 3.30522 3.30952 3.31057 3.31589 3.31878 3.32177 3.32458 3.32978 3.33945 3.34177 3.34503 3.34702 3.34877 3.35053 3.35150 3.35490 3.35771 3.35916 3.36135 3.36708 3.37226 3.37955 3.38196 3.38509 3.38804 3.39278 3.39562 3.39652 3.40302 3.40715 3.43485 3.43729 3.43785 3.44031 3.44253 3.45349 3.47116 3.47806 3.47870 3.51587 3.52912 3.53469 3.53804 3.53966 3.54073 3.54224 3.54455 3.54616 3.54705 3.55014 3.55080 3.55264 3.55968 3.56195 3.56463 3.57131 3.57505 3.58604 3.59586 3.60176 3.60372 3.60668 3.60725 3.61972 3.62298 3.62523 3.62938 3.64185 3.64571 3.65014 3.65226 3.65417 3.65834 3.65945 3.67092 3.68490 3.75382 3.89954 3.91669 4.01002 4.01118 4.01505 4.01915 4.04036 4.05053 8.67152 8.67453 8.67546 8.67552 8.67595 8.67739 8.67884 11.63168 18.82142 19.14940</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="149">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="149">Cu C H H C P P B O O C C C C C C C H H H C C C C C C H H H C C C C C C H H H C C C C C C H H H C C C C C C H H H H H C C C C C C H H H H H H H H H O C C C H H H C H H H C H H H C H H H C H H H C H H H C C C H B C C O O C H C H C C C H H C C C C H H H H H H H H H H H H H H C C C C H C H C H H H C H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="149">-0.510651 -0.282338 0.162842 0.161938 -0.228858 0.366576 0.364878 0.592242 -0.514079 -0.501738 0.232212 0.233406 -0.145955 -0.124728 -0.138937 -0.140682 -0.131293 0.142246 0.150800 0.150586 -0.092488 -0.146594 -0.134054 -0.098604 -0.132609 -0.147275 0.148159 0.137729 0.149560 -0.083930 -0.185684 -0.150877 0.279714 0.084196 -0.148627 0.143048 0.149840 0.146110 -0.114531 -0.180505 -0.146573 0.280268 0.084236 -0.148333 0.147264 0.151925 0.147693 -0.092389 -0.146498 -0.128332 -0.133571 -0.143316 -0.141701 0.168544 0.145112 0.151342 0.151400 0.150969 -0.085707 -0.139446 -0.138658 -0.131229 -0.148476 -0.141510 0.145091 0.164100 0.154477 0.152826 0.152725 0.150904 0.142262 0.142582 0.149123 -0.552289 -0.082936 -0.077731 -0.375758 0.137201 0.137001 0.138871 -0.345633 0.133485 0.134160 0.142782 -0.378732 0.133253 0.126338 0.139128 -0.368901 0.130905 0.128870 0.126669 -0.361503 0.121802 0.133475 0.121799 -0.379841 0.135641 0.129776 0.133723 0.044884 -0.321288 0.035309 0.120491 0.578450 -0.134437 -0.154784 -0.496891 -0.495339 -0.150038 0.120965 -0.153173 0.138867 0.229404 0.228348 -0.149609 0.130502 0.144052 -0.378205 -0.357123 -0.373937 -0.373359 0.142462 0.130887 0.133669 0.132543 0.134686 0.119017 0.133476 0.134532 0.128366 0.131816 0.127826 0.132825 0.134685 0.094410 0.111488 -0.165842 -0.156118 -0.152586 0.133744 -0.144403 0.113973 -0.159540 0.138062 0.138300 0.136721 -0.134950 0.107156</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="78">1 2 5 6 7 8 9 10 11 12 13 14 15 16 17 21 22 23 24 25 26 30 31 32 33 34 35 39 40 41 42 43 44 48 49 50 51 52 53 59 60 61 62 63 64 74 75 76 77 81 85 89 93 97 101 102 103 105 106 107 108 109 110 112 114 115 116 119 120 121 122 137 138 139 140 142 144 148</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="78">Cu C C P P B O O C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C O C C C C C C C C C C C B C C O O C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="78">-0.510651 0.042441 -0.134448 0.366576 0.364878 0.592242 -0.514079 -0.501738 0.232212 0.233406 0.004631 0.026176 0.003309 0.010118 0.011289 -0.092488 0.002966 0.008208 0.049555 0.005119 0.001848 -0.083930 -0.039574 -0.007829 0.279714 0.084196 0.001213 -0.114531 -0.032811 0.000691 0.280268 0.084236 0.003592 -0.092389 0.004471 0.040212 0.011541 0.008026 0.009699 -0.085707 0.013278 0.006433 0.032871 0.006000 0.011315 -0.552289 -0.082936 -0.077731 0.037315 0.064794 0.019988 0.017544 0.015573 0.019299 0.044884 -0.200797 0.035309 0.578450 -0.013472 -0.015918 -0.496891 -0.495339 -0.019537 -0.009121 0.229404 0.228348 -0.007147 0.018894 0.030057 0.020777 0.021978 0.111488 -0.032098 -0.042145 -0.014525 -0.006103 -0.022819 -0.027794</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">0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">880.223 12.387 936.365 46.081 15.131 898.060</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.59961687e+00 7.02798380e-01 6.09900458e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00</array>
                  </module>
               </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">-9.1493 1.7863 0.1550</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.3234</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-440.9127 -414.0411 -433.8600</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.8210 10.4441 3.9534</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.3081 15.5635 -4.2554 9.8210 10.4441 3.9534</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-325.6900 85.2157 56.0786 57.3149 45.4589 -28.8357 -61.6170 -19.2671 -36.5026 13.3789</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-30259.8130 -21592.2235 -15099.6119 147.7825 283.2653 168.2570 141.0444 271.4968 -213.0099 -8763.4272 -8133.8084 -6422.3391 25.0112 -168.2469 104.2965</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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                         size="3"
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                         dictRef="cc:polarizability"
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                  <bond atomRefs2="a140 a145" order="S"/>
                  <bond atomRefs2="a140 a144" order="S"/>
                  <bond atomRefs2="a142 a144" order="S"/>
                  <bond atomRefs2="a142 a146" order="S"/>
                  <bond atomRefs2="a144 a147" order="S"/>
                  <bond atomRefs2="a148 a149" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1043.8401220000014</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C39H32OP2.C23H27BO2.C6H12BO2.Cu/c1-39(2)33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32;1-6-20(18-13-9-7-10-14-18)21(19-15-11-8-12-16-19)17-24-25-22(2,3)23(4,5)26-24;1-5(2)6(3,4)9-7-8-5;/h3-28H,1-2H3;6-17,20H,1H2,2-5H3;1-4H3;/q;;+1;-1/rC68H71B2CuO5P2/c1-64(2)56-43-29-45-59-62(56)72-63-57(64)44-30-46-60(63)78(53-39-25-15-26-40-53,54-41-27-16-28-42-54)71(70-75-67(7,8)68(9,10)76-70,77(59,51-35-21-13-22-36-51)52-37-23-14-24-38-52)48-58(71)61(50-33-19-12-20-34-50)55(49-31-17-11-18-32-49)47-69-73-65(3,4)66(5,6)74-69/h11-47,58,61H,48H2,1-10H3">
                  <scalar dataType="xsd:integer" 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               </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-MAGINET196</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">BAEZA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Title Card Required</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">441</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C68H71B2CuO5P2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#P</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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">RwB97XD/GenECPFreq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="-0.122456"
                        y3="0.137877"
                        z3="-0.19333">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="1.346269"
                        y3="0.681901"
                        z3="-1.547843">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        id="a3"
                        x3="1.363551"
                        y3="1.729357"
                        z3="-1.843666">
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                     </property>
                  </atom>
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                        id="a4"
                        x3="1.556926"
                        y3="0.006633"
                        z3="-2.379373">
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                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="1.960312"
                        y3="0.356986"
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                     </property>
                  </atom>
                  <atom elementType="P"
                        id="a6"
                        x3="-0.931309"
                        y3="-2.06083"
                        z3="-0.008896">
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                     </property>
                  </atom>
                  <atom elementType="P"
                        id="a7"
                        x3="-1.225502"
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                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a8"
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                  </atom>
                  <atom elementType="O"
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                  </atom>
                  <atom elementType="O"
                        id="a10"
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               </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>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="149">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="149">63 12 1 1 12 31 31 11 16 16 12 12 12 12 12 12 12 1 1 1 12 12 12 12 12 12 1 1 1 12 12 12 12 12 12 1 1 1 12 12 12 12 12 12 1 1 1 12 12 12 12 12 12 1 1 1 1 1 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 16 12 12 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 1 11 12 12 16 16 12 1 12 1 12 12 12 1 1 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="149">62.9295992 12.0000000 1.0078250 1.0078250 12.0000000 30.9737634 30.9737634 11.0093053 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 11.0093053 12.0000000 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="149">3 0 1 1 0 1 1 3 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 1 3 0 0 0 0 0 1 0 1 0 0 0 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="149">17.6900000 3.6000000 1.0000000 1.0000000 3.6000000 180.0000000 180.0000000 2.7500000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 2.7500000 3.6000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /home/programes/qq/gaussian/g16.A03/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "R1a-giro-TS1SMDrep.chk"</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="161">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 R154 R155 R156 R157 R158 R159 R160 R161</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="161">1 1 1 1 1 2 2 2 5 5 6 6 6 7 7 7 8 8 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 21 21 22 22 22 23 23 24 24 25 26 30 30 31 31 31 32 32 33 33 34 35 39 39 40 40 40 41 41 42 42 43 44 48 48 49 49 49 50 50 51 51 52 53 59 59 60 60 60 61 61 62 62 63 64 75 75 77 77 77 81 81 81 85 85 85 89 89 89 93 93 93 97 97 97 101 101 101 102 102 103 103 105 105 106 106 107 107 108 109 110 110 112 112 114 114 114 115 115 116 119 119 119 120 120 120 121 121 121 122 122 122 137 137 137 138 138 139 139 140 140 142 142 144 148</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="161">2 5 6 7 8 3 4 5 136 148 21 30 59 39 48 76 9 10 11 12 12 93 97 85 89 16 17 20 17 70 76 16 18 76 19 72 23 24 25 26 29 26 71 25 27 28 73 32 33 34 35 38 35 36 34 74 75 37 41 42 43 44 47 44 45 43 74 75 46 50 51 52 53 58 53 54 52 55 56 57 61 62 63 64 69 64 65 63 66 67 68 77 81 78 79 80 82 83 84 86 87 88 90 91 92 94 95 96 98 99 100 102 103 148 104 105 106 107 108 109 110 111 112 113 114 115 116 117 116 118 115 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 138 139 148 140 141 142 143 144 145 144 146 147 149</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="161">2.0707 2.0959 2.35 2.3339 2.082 1.0886 1.0917 1.4483 1.0852 1.5153 1.8403 1.8442 1.8431 1.8495 1.8452 1.839 1.3897 1.3864 1.4418 1.4431 1.563 1.5304 1.5206 1.5281 1.521 1.3919 1.3951 1.0859 1.3897 1.0879 1.4008 1.3944 1.0861 1.3952 1.0858 1.0858 1.4005 1.3947 1.3914 1.3953 1.0861 1.3909 1.0865 1.393 1.0845 1.0853 1.0859 1.3946 1.3944 1.3953 1.3923 1.0845 1.392 1.0846 1.3933 1.3745 1.5273 1.0853 1.3989 1.3962 1.393 1.3924 1.0844 1.3897 1.0844 1.3964 1.371 1.5278 1.0852 1.4007 1.3972 1.3925 1.3938 1.0859 1.3918 1.0874 1.394 1.0854 1.0859 1.0861 1.3971 1.4023 1.3944 1.392 1.0859 1.3943 1.0855 1.3918 1.0872 1.0859 1.0858 1.5306 1.5472 1.0931 1.0931 1.0945 1.0949 1.0949 1.0942 1.0941 1.0941 1.0944 1.0944 1.092 1.0951 1.0932 1.0942 1.0944 1.0921 1.0949 1.0944 1.3406 1.4928 1.5361 1.0935 1.5608 1.4 1.4009 1.3766 1.3727 1.3915 1.0852 1.3919 1.0863 1.4437 1.4443 1.3931 1.0862 1.3931 1.0862 1.5732 1.5225 1.5259 1.5288 1.5216 1.086 1.0947 1.0941 1.0919 1.0941 1.0928 1.0916 1.0937 1.0938 1.0942 1.0949 1.0941 1.0914 1.4 1.3949 1.5234 1.3916 1.0876 1.3941 1.0865 1.3956 1.0867 1.3915 1.0863 1.0862 1.0956</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="161">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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>
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                        <array dataType="xsd:integer" dictRef="g:atom1" size="288">2 2 2 5 5 5 6 6 7 1 1 3 3 4 1 1 2 2 136 1 1 1 21 21 30 1 1 1 39 39 48 1 1 9 8 8 9 9 9 12 12 93 10 10 10 11 11 85 16 16 17 17 17 70 16 16 18 13 13 15 13 13 14 6 6 23 25 25 26 21 21 26 21 21 25 22 22 24 22 22 23 6 6 32 34 34 35 30 30 35 30 30 34 31 31 33 31 31 32 7 7 41 43 43 44 39 39 44 39 39 43 40 40 42 40 40 41 7 7 50 52 52 53 48 48 53 48 48 52 49 49 51 49 49 50 6 6 61 63 63 64 59 59 64 59 59 63 60 60 62 60 60 61 33 34 34 34 43 43 77 7 7 14 75 75 75 78 78 79 75 75 75 82 82 83 12 12 12 86 86 87 12 12 12 90 90 91 11 11 11 94 94 95 11 11 11 98 98 99 102 102 103 101 101 104 101 101 106 102 102 108 103 103 110 103 103 112 105 105 106 106 116 107 107 116 108 108 108 115 115 119 109 109 109 114 114 121 110 110 112 114 114 114 124 124 125 114 114 114 127 127 128 115 115 115 130 130 131 115 115 115 133 133 134 138 138 139 137 137 140 137 137 142 138 138 144 139 139 144 140 140 142 5 5 5 101 101 137</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="288">1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 59 59 59 60 60 60 61 61 61 62 62 62 63 63 63 64 64 64 74 75 75 75 75 75 75 76 76 76 77 77 77 77 77 77 81 81 81 81 81 81 85 85 85 85 85 85 89 89 89 89 89 89 93 93 93 93 93 93 97 97 97 97 97 97 101 101 101 102 102 102 103 103 103 105 105 105 106 106 106 107 107 107 108 109 110 110 110 112 112 112 114 114 114 114 114 114 115 115 115 115 115 115 116 116 116 119 119 119 119 119 119 120 120 120 120 120 120 121 121 121 121 121 121 122 122 122 122 122 122 137 137 137 138 138 138 139 139 139 140 140 140 142 142 142 144 144 144 148 148 148 148 148 148</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="288">6 7 8 6 7 8 7 8 8 3 4 4 5 5 136 148 136 148 148 21 30 59 30 59 59 39 48 76 48 76 76 9 10 10 11 12 12 93 97 93 97 97 11 85 89 85 89 89 17 20 20 70 76 76 18 76 76 15 19 19 14 72 72 23 24 24 26 29 29 26 71 71 25 27 27 24 28 28 23 73 73 32 33 33 35 38 38 35 36 36 34 74 74 33 75 75 32 37 37 41 42 42 44 47 47 44 45 45 43 74 74 42 75 75 41 46 46 50 51 51 53 58 58 53 54 54 52 55 55 51 56 56 50 57 57 61 62 62 64 69 69 64 65 65 63 66 66 62 67 67 61 68 68 42 43 77 81 77 81 81 14 15 15 78 79 80 79 80 80 82 83 84 83 84 84 86 87 88 87 88 88 90 91 92 91 92 92 94 95 96 95 96 96 98 99 100 99 100 100 103 148 148 104 105 105 106 107 107 108 109 109 110 111 111 112 113 113 114 115 116 117 117 116 118 118 115 119 120 119 120 120 114 121 122 121 122 122 112 123 123 124 125 126 125 126 126 127 128 129 128 129 129 130 131 132 131 132 132 133 134 135 134 135 135 139 148 148 140 141 141 142 143 143 144 145 145 144 146 146 142 147 147 101 137 149 137 149 149</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="288">122.7705 124.1728 62.315 116.2937 115.2575 102.977 112.9774 100.831 106.2158 116.2205 118.2032 112.6521 116.5894 116.5994 110.0864 117.1399 116.2871 120.214 115.5061 117.7173 112.8739 117.0569 100.84 104.5681 101.3895 117.5438 115.5658 114.4314 99.8585 104.5098 102.8395 125.8475 121.6088 109.7697 108.1951 109.0951 101.8275 106.9689 108.9746 113.0113 115.0555 110.3022 101.8527 106.9986 108.6714 113.188 114.8466 110.5476 119.8517 120.0709 120.0759 119.8307 120.426 119.7266 119.6367 120.1704 120.1927 120.2252 120.1305 119.6439 119.9807 120.4013 119.602 122.7063 117.9711 119.3107 119.9477 120.0979 119.9542 120.2352 120.0378 119.7267 120.4731 119.4908 120.0361 119.9634 120.5625 119.4732 120.0693 120.138 119.7926 125.6553 116.7183 117.6188 120.733 120.0334 119.2277 120.3372 119.9571 119.6985 123.5628 116.4778 119.9569 117.2078 125.017 117.6755 120.5134 119.7537 119.7319 123.1148 119.3254 117.3177 120.7922 119.9891 119.2161 120.6886 119.858 119.4376 123.3486 117.0931 119.5547 117.4405 124.4941 118.0417 120.3377 119.8737 119.7864 117.2356 123.3445 119.301 119.7019 120.1182 120.1796 120.2122 119.7875 119.9863 120.267 120.2935 119.4349 120.2293 120.1643 119.6043 120.2744 120.1414 119.5829 123.423 117.3981 119.1764 119.7139 120.1524 120.1315 120.3208 120.2272 119.4516 120.2894 119.5027 120.1787 120.2093 120.1461 119.6428 120.2497 120.1626 119.5844 116.0289 107.1977 111.995 108.1047 111.9471 108.3977 109.0624 116.9166 123.7426 119.3346 110.6142 110.724 111.6369 106.4912 108.5947 108.6102 110.1362 110.1316 111.4042 108.6193 108.277 108.1947 108.9596 111.7159 111.1467 108.2373 108.0541 108.6169 109.7371 111.5372 110.6004 107.9196 108.104 108.8405 111.0205 109.088 111.6787 107.9686 108.4804 108.5018 111.6235 110.5852 109.689 108.6802 108.1513 108.0088 120.2895 124.2416 115.3486 116.12 129.5671 114.1525 121.5888 120.1762 118.2153 121.4168 125.0963 112.5023 120.8697 119.9643 119.16 121.0032 119.045 119.9407 108.0688 107.9286 120.323 119.4575 120.2192 120.1512 119.7146 120.1311 102.4722 108.5894 107.3802 114.7051 113.4568 109.6581 102.9003 106.6033 108.6963 113.2834 114.576 110.1381 119.4292 120.2951 120.2744 110.5184 109.5589 111.84 108.0095 108.6969 108.1094 109.0705 111.2961 111.8975 108.2855 108.1064 108.0693 108.9298 111.5759 111.3449 108.3072 107.9739 108.5975 110.6826 109.727 111.4471 108.1435 108.5099 108.2357 118.4916 120.3813 121.1046 120.6854 119.5151 119.7938 120.9766 119.2053 119.8159 120.3048 119.6929 120.0 120.1207 119.6745 120.202 119.389 120.2635 120.3438 115.7657 112.162 107.958 107.2221 106.4199 106.8221</array>
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                               size="288">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="453">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 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417 D418 D419 D420 D421 D422 D423 D424 D425 D426 D427 D428 D429 D430 D431 D432 D433 D434 D435 D436 D437 D438 D439 D440 D441 D442 D443 D444 D445 D446 D447 D448 D449 D450 D451 D452 D453</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="453">6 6 7 7 8 8 6 6 7 7 8 8 2 2 2 5 5 5 7 7 7 8 8 8 2 2 2 5 5 5 6 6 6 8 8 8 2 2 5 5 6 6 7 7 3 3 4 4 1 1 1 2 2 2 136 136 136 1 1 30 30 59 59 1 1 21 21 59 59 1 1 21 21 30 30 1 1 48 48 76 76 1 1 39 39 76 76 1 1 39 39 48 48 1 10 1 9 8 8 8 8 8 8 9 9 9 93 93 93 97 97 97 9 9 9 12 12 12 97 97 97 9 9 9 12 12 12 93 93 93 10 10 10 11 11 11 89 89 89 10 10 10 11 11 11 85 85 85 17 17 20 20 16 16 20 20 70 70 76 76 17 17 70 70 18 18 76 76 16 16 18 18 6 6 24 24 6 6 23 23 26 26 29 29 25 25 29 29 21 21 71 71 21 21 27 27 6 6 33 33 6 6 32 32 35 35 38 38 34 34 38 38 30 30 36 36 30 30 74 74 30 34 31 31 31 33 33 33 7 7 42 42 7 7 41 41 44 44 47 47 43 43 47 47 39 39 45 45 39 39 74 74 39 43 40 40 40 42 42 42 7 7 51 51 7 7 50 50 53 53 58 58 52 52 58 58 48 48 54 54 48 48 55 55 6 6 62 62 6 6 61 61 64 64 69 69 63 63 69 69 59 59 65 65 59 59 66 66 34 34 34 43 43 43 81 81 81 34 34 34 43 43 43 77 77 77 103 103 148 148 102 102 148 148 102 102 102 103 103 103 101 101 104 104 101 101 107 107 101 101 106 106 102 109 102 108 103 103 111 111 103 103 113 113 105 105 105 105 105 105 106 106 117 117 107 107 118 118 108 108 108 119 119 119 120 120 120 108 108 108 115 115 115 120 120 120 108 108 108 115 115 115 119 119 119 109 109 109 114 114 114 122 122 122 109 109 109 114 114 114 121 121 121 139 139 148 148 138 138 148 148 138 138 138 139 139 139 137 137 141 141 137 137 143 143 138 138 145 145 139 139 146 146</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="453">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 41 41 41 41 42 42 42 42 42 42 43 43 43 43 43 43 48 48 48 48 48 48 48 48 49 49 49 49 49 49 49 49 50 50 50 50 51 51 51 51 59 59 59 59 59 59 59 59 60 60 60 60 60 60 60 60 61 61 61 61 62 62 62 62 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 101 101 101 101 101 101 101 101 101 101 101 101 101 101 102 102 102 102 103 103 103 103 103 103 103 103 105 105 105 105 106 106 106 106 107 107 107 107 108 108 108 109 109 109 110 110 110 110 112 112 112 112 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 115 115 115 115 115 115 115 115 115 115 115 115 115 115 115 115 115 115 137 137 137 137 137 137 137 137 137 137 137 137 137 137 138 138 138 138 139 139 139 139 140 140 140 140 142 142 142 142</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="453">2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 5 5 5 148 148 148 148 148 148 148 148 148 21 21 21 21 21 21 30 30 30 30 30 30 59 59 59 59 59 59 39 39 39 39 39 39 48 48 48 48 48 48 76 76 76 76 76 76 9 9 10 10 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 93 93 93 93 93 93 93 93 93 97 97 97 97 97 97 97 97 97 85 85 85 85 85 85 85 85 85 89 89 89 89 89 89 89 89 89 16 16 16 16 17 17 17 17 17 17 17 17 76 76 76 76 16 16 16 16 76 76 76 76 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 25 25 25 25 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35 35 34 34 34 34 74 74 75 75 75 75 75 75 41 41 41 41 42 42 42 42 43 43 43 43 44 44 44 44 44 44 44 44 43 43 43 43 74 74 75 75 75 75 75 75 50 50 50 50 51 51 51 51 52 52 52 52 53 53 53 53 53 53 53 53 52 52 52 52 61 61 61 61 62 62 62 62 63 63 63 63 64 64 64 64 64 64 64 64 63 63 63 63 77 77 77 77 77 77 77 77 77 81 81 81 81 81 81 81 81 81 102 102 102 102 103 103 103 103 148 148 148 148 148 148 105 105 105 105 106 106 106 106 107 107 107 107 108 108 109 109 110 110 110 110 112 112 112 112 114 114 114 115 115 115 116 116 116 116 116 116 116 116 115 115 115 115 115 115 115 115 115 119 119 119 119 119 119 119 119 119 120 120 120 120 120 120 120 120 120 121 121 121 121 121 121 121 121 121 122 122 122 122 122 122 122 122 122 138 138 138 138 139 139 139 139 148 148 148 148 148 148 140 140 140 140 142 142 142 142 144 144 144 144 144 144 144 144</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="453">3 4 3 4 3 4 136 148 136 148 136 148 21 30 59 21 30 59 21 30 59 21 30 59 39 48 76 39 48 76 39 48 76 39 48 76 9 10 9 10 9 10 9 10 136 148 136 148 101 137 149 101 137 149 101 137 149 23 24 23 24 23 24 32 33 32 33 32 33 61 62 61 62 61 62 41 42 41 42 41 42 50 51 50 51 50 51 14 15 14 15 14 15 11 11 12 12 12 93 97 11 85 89 10 85 89 10 85 89 10 85 89 94 95 96 94 95 96 94 95 96 98 99 100 98 99 100 98 99 100 86 87 88 86 87 88 86 87 88 90 91 92 90 91 92 90 91 92 15 19 15 19 14 72 14 72 13 72 13 72 7 15 7 15 13 19 13 19 7 14 7 14 26 71 26 71 25 27 25 27 24 28 24 28 23 73 23 73 22 73 22 73 22 28 22 28 35 36 35 36 34 74 34 74 33 75 33 75 32 37 32 37 31 37 31 37 31 75 31 75 42 42 43 77 81 43 77 81 44 45 44 45 43 74 43 74 42 75 42 75 41 46 41 46 40 46 40 46 40 75 40 75 33 33 34 77 81 34 77 81 53 54 53 54 52 55 52 55 51 56 51 56 50 57 50 57 49 57 49 57 49 56 49 56 64 65 64 65 63 66 63 66 62 67 62 67 61 68 61 68 60 68 60 68 60 67 60 67 78 79 80 78 79 80 78 79 80 82 83 84 82 83 84 82 83 84 104 105 104 105 106 107 106 107 5 137 149 5 137 149 108 109 108 109 110 111 110 111 112 113 112 113 114 114 115 115 116 117 116 117 116 118 116 118 115 119 120 114 121 122 112 123 112 123 110 123 110 123 109 121 122 109 121 122 109 121 122 124 125 126 124 125 126 124 125 126 127 128 129 127 128 129 127 128 129 130 131 132 130 131 132 130 131 132 133 134 135 133 134 135 133 134 135 140 141 140 141 142 143 142 143 5 101 149 5 101 149 144 145 144 145 144 146 144 146 142 147 142 147 140 147 140 147</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="453">155.7797 17.0801 -20.7531 -159.4527 70.6774 -68.0222 -138.104 -3.4622 -2.4973 132.1444 112.6907 -112.6675 136.776 -106.3371 10.8024 90.2498 -152.8634 -35.7238 -46.3394 70.5475 -172.313 -159.2905 -42.4036 74.7359 116.3741 -1.2428 -120.4447 162.4817 44.8648 -74.3371 -60.4596 -178.0765 62.7216 49.1662 -68.4507 172.3474 -94.9811 105.8552 -95.9862 104.8501 143.5551 -15.6086 25.5496 -133.6141 7.7025 -139.8009 144.7825 -2.7208 152.6146 -83.9091 33.5106 72.5931 -163.9306 -46.5108 -75.1506 48.3257 165.7454 155.2133 -23.5209 32.006 -146.7282 -72.9163 108.3495 125.4703 -53.4989 -108.0341 72.9966 -0.5875 -179.5567 131.6851 -48.9049 -0.5645 178.8455 -105.0757 74.3342 -136.1515 38.0386 -10.3739 163.8162 95.7644 -90.0454 49.2656 -134.733 -77.8506 98.1508 174.6659 -9.3326 48.657 -130.4309 178.6135 -0.4744 -77.4777 103.4344 -146.5311 14.6908 168.2349 6.0761 -27.2095 91.572 -149.1843 -22.1254 96.8783 -143.7342 29.3994 -85.1116 146.6357 -84.9878 160.5012 32.2486 147.0841 32.5732 -95.6795 -64.1524 54.7091 174.6374 47.0962 165.9577 -74.114 177.4653 -63.6732 56.255 53.5962 174.7214 -66.2562 -59.9816 61.1436 -179.834 170.7426 -68.1321 50.8903 57.1987 176.737 -61.7637 168.5818 -71.8798 49.6195 -60.9718 58.5665 -179.9342 -65.21 54.3292 175.6102 -178.5009 -58.9616 62.3194 51.9334 171.4727 -67.2463 -0.5662 179.6562 179.8697 0.0921 -0.4078 -178.9462 179.1562 0.6179 -177.4218 1.1283 1.0872 179.6373 -179.9162 -0.7862 -1.4057 177.7243 -179.3081 0.4706 0.8653 -179.356 178.8773 -0.1898 -0.9483 179.9846 -178.8169 0.9697 -0.099 179.6876 179.0455 -0.9879 0.267 -179.7664 0.233 179.881 -179.5934 0.0546 -0.0662 -179.9411 179.7604 -0.1145 -0.0005 179.8749 -179.7878 0.0876 -0.3353 -179.9871 179.6983 0.0465 -177.8117 1.2141 1.1493 -179.8249 179.2548 -1.3159 0.2 179.6293 1.4556 -174.8176 -179.4347 4.2921 -0.1795 179.4751 -179.2963 0.3583 -1.1722 179.1732 179.7995 0.1449 -1.4894 175.0645 179.1002 -4.3459 145.9108 -34.6381 -146.6657 -23.5061 96.6688 37.077 160.2365 -79.5886 171.9332 -6.6136 -2.366 179.0871 -171.4278 7.8768 3.0962 -177.5991 -0.9669 177.2268 179.6275 -2.1789 1.6265 -178.9126 -178.9633 0.4976 0.1069 -179.3545 178.6598 -0.8016 -1.4521 -179.7653 179.2595 0.9463 -142.9781 36.3542 146.3445 23.1554 -97.1831 -35.4718 -158.6609 81.0005 174.8968 -3.7413 -1.2731 -179.9112 -175.4517 3.7595 0.4714 179.6826 -0.784 179.7449 179.4056 -0.0655 -0.0198 -179.6062 179.7904 0.2041 1.0534 -179.358 179.6887 -0.7226 0.5558 -179.9701 -178.6621 0.8119 178.5094 -1.2748 -0.8906 179.3252 -177.3352 0.7025 2.1008 -179.8615 -0.3465 179.1573 -179.8045 -0.3008 1.5588 -179.1055 -178.983 0.3527 -0.9354 179.725 178.8505 -0.4891 -1.4922 179.0016 -179.5165 0.9772 60.4738 178.2868 -60.572 -179.0915 -61.2785 59.8628 -59.1411 58.672 179.8132 177.861 -62.3635 57.6956 61.9758 -178.2487 -58.1897 -60.1424 59.6331 179.6922 4.1611 -170.9148 179.9827 4.9068 -135.7004 45.9468 48.1213 -130.2316 18.0782 -107.9477 138.0223 -165.9139 68.0602 -45.9698 83.1694 -109.0497 -91.9854 75.7954 -179.5026 1.3896 -1.1185 179.7737 179.3083 0.5228 0.9006 -177.8849 178.2404 9.0438 -160.6455 8.0802 0.7036 -179.4675 179.8185 -0.3526 -0.2642 -179.6246 178.5106 -0.8499 -20.4427 -142.1785 99.3203 -19.9577 99.4782 -141.8245 -0.0403 179.5514 -179.868 -0.2762 -0.1771 -179.7689 179.1807 -0.4111 24.3483 -90.3406 142.1463 141.8091 27.1202 -100.3929 -91.0853 154.2257 26.7126 175.2547 -65.8445 54.0074 61.3296 -179.7696 -59.9178 -67.6929 51.2079 171.0598 54.8017 174.2118 -64.7596 167.2903 -73.2995 47.7291 -63.0071 56.4031 177.4317 57.5546 177.0735 -61.4104 170.0082 -70.4729 51.0432 -60.1958 59.3231 -179.1608 174.8678 -65.8589 54.0112 60.4156 179.6888 -60.441 -68.6832 50.59 170.4602 -1.9847 177.1503 179.7186 -1.1463 1.6868 -178.8514 179.9706 -0.5676 -54.4196 73.7257 -172.5153 127.3288 -104.5259 9.2331 0.8306 -179.7182 -178.3021 1.1491 -0.2277 179.1739 -179.6862 -0.2846 0.6615 179.9648 -178.7881 0.5153 -0.961 179.7363 179.6406 0.3378</array>
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                               delimiter="|"
                               dictRef="g:deriv"
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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">saddle point</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="441">-0.01828 0.00184 0.00248 0.00290 0.00310 0.00328 0.00341 0.00347 0.00395 0.00419 0.00443 0.00476 0.00487 0.00498 0.00517 0.00523 0.00542 0.00597 0.00614 0.00660 0.00684 0.00730 0.00765 0.00924 0.01017 0.01077 0.01101 0.01201 0.01290 0.01354 0.01422 0.01492 0.01516 0.01563 0.01633 0.01677 0.01694 0.01724 0.01758 0.01769 0.01779 0.01789 0.01793 0.01797 0.01807 0.01813 0.01817 0.01824 0.01833 0.01854 0.01855 0.01861 0.01872 0.01900 0.01966 0.01983 0.02033 0.02075 0.02151 0.02179 0.02189 0.02214 0.02237 0.02246 0.02275 0.02282 0.02318 0.02362 0.02405 0.02432 0.02443 0.02453 0.02467 0.02481 0.02501 0.02519 0.02526 0.02544 0.02551 0.02572 0.02584 0.02618 0.02646 0.02649 0.02650 0.02682 0.02693 0.02730 0.02780 0.02812 0.02825 0.02844 0.02845 0.02866 0.02888 0.02894 0.02903 0.02904 0.02908 0.02938 0.02951 0.02956 0.02964 0.02980 0.03021 0.03096 0.03122 0.03200 0.03275 0.03520 0.03583 0.03696 0.04007 0.04159 0.04197 0.04411 0.04422 0.04439 0.04477 0.04492 0.04541 0.04554 0.04564 0.04569 0.04592 0.04594 0.04612 0.04635 0.04639 0.04666 0.04669 0.04676 0.04693 0.04704 0.04728 0.04766 0.04826 0.04855 0.04891 0.05225 0.05236 0.05585 0.05796 0.06062 0.06145 0.06247 0.06319 0.06687 0.07093 0.07302 0.07440 0.07469 0.07536 0.07787 0.07858 0.08496 0.09053 0.09179 0.09407 0.09570 0.09729 0.09933 0.10309 0.10821 0.10918 0.10923 0.10932 0.10940 0.10952 0.10977 0.11014 0.11078 0.11169 0.11325 0.11554 0.11583 0.11617 0.11652 0.11689 0.11749 0.11811 0.11992 0.12066 0.12117 0.12131 0.12168 0.12231 0.12233 0.12291 0.12294 0.12317 0.12329 0.12350 0.12391 0.12411 0.12419 0.12425 0.12431 0.12439 0.12455 0.12494 0.12569 0.12574 0.12674 0.12716 0.12802 0.12833 0.12842 0.12876 0.12980 0.13041 0.13084 0.13232 0.13281 0.13333 0.13409 0.13430 0.14001 0.14295 0.14351 0.14400 0.14453 0.14664 0.14837 0.14896 0.14945 0.14959 0.15020 0.15024 0.15085 0.15093 0.15332 0.15385 0.15530 0.15641 0.16027 0.16107 0.16184 0.16769 0.17042 0.17083 0.17275 0.17318 0.17477 0.17657 0.17832 0.18139 0.18420 0.18545 0.18704 0.19033 0.19093 0.19190 0.19271 0.19281 0.19305 0.19343 0.19363 0.19368 0.19429 0.19438 0.19472 0.19486 0.19490 0.19504 0.19549 0.19625 0.19835 0.19896 0.20063 0.20291 0.20710 0.20841 0.21956 0.22259 0.22798 0.22937 0.22939 0.23353 0.23392 0.23785 0.23947 0.24210 0.25060 0.25253 0.25544 0.25852 0.25980 0.26349 0.26676 0.26881 0.27020 0.27742 0.27982 0.28118 0.28466 0.28602 0.28648 0.28745 0.28815 0.28973 0.29012 0.29095 0.29145 0.29397 0.29716 0.29886 0.30383 0.30481 0.30846 0.31006 0.31706 0.32071 0.32173 0.32488 0.32568 0.33101 0.33690 0.33870 0.33965 0.34112 0.34161 0.34345 0.34347 0.34389 0.34412 0.34422 0.34461 0.34479 0.34528 0.34564 0.34571 0.34590 0.34609 0.34630 0.34672 0.34706 0.34745 0.34773 0.34830 0.34861 0.34889 0.34935 0.34975 0.35019 0.35063 0.35105 0.35187 0.35214 0.35316 0.35418 0.35528 0.35555 0.35644 0.35734 0.35791 0.36089 0.36098 0.36242 0.36268 0.36431 0.36470 0.36483 0.36500 0.36523 0.36542 0.36544 0.36554 0.36567 0.36574 0.36588 0.36592 0.36629 0.36643 0.36675 0.36716 0.36733 0.36744 0.36756 0.36766 0.36783 0.36814 0.36869 0.36908 0.36928 0.36984 0.37029 0.37062 0.37090 0.37188 0.37270 0.37499 0.37579 0.38092 0.38376 0.38935 0.39606 0.39929 0.42525 0.42591 0.42635 0.42763 0.42833 0.42944 0.43122 0.43160 0.43205 0.43231 0.43283 0.43349 0.43636 0.43905 0.45479 0.46790 0.47626 0.47952 0.48307 0.48449 0.48551 0.48669 0.48696 0.48727 0.48753 0.48779 0.48825 0.48855 0.48865 0.48887 0.48945 0.49274 0.51812 0.51947 0.52320 0.52387 0.52475 0.52519 0.52567 0.52796 0.63484 0.76818 2.71486</array>
                     <module cmlx:templateRef="negativeeigenvaluelist">
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">A3        D94       D96       A6        D2</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">1                   -0.26881   0.25002  -0.22125  -0.21941  -0.20492</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">D3        D47       D46       D43       D15</scalar>
                     </module>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 77.43 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">0.00004803 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000000 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="902">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 R154 R155 R156 R157 R158 R159 R160 R161 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 A278 A279 A280 A281 A282 A283 A284 A285 A286 A287 A288 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 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417 D418 D419 D420 D421 D422 D423 D424 D425 D426 D427 D428 D429 D430 D431 D432 D433 D434 D435 D436 D437 D438 D439 D440 D441 D442 D443 D444 D445 D446 D447 D448 D449 D450 D451 D452 D453</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="902">3.91307 3.96074 4.44089 4.41050 3.93448 2.05709 2.06301 2.73682 2.05070 2.86353 3.47766 3.48500 3.48299 3.49502 3.48686 3.47528 2.62617 2.61992 2.72455 2.72702 2.95356 2.89202 2.87360 2.88765 2.87429 2.63023 2.63627 2.05207 2.62623 2.05590 2.64715 2.63510 2.05237 2.63658 2.05194 2.05184 2.64648 2.63560 2.62939 2.63668 2.05234 2.62851 2.05312 2.63239 2.04939 2.05098 2.05205 2.63532 2.63499 2.63672 2.63113 2.04932 2.63056 2.04956 2.63303 2.59735 2.88612 2.05086 2.64349 2.63837 2.63237 2.63117 2.04926 2.62615 2.04914 2.63887 2.59086 2.88718 2.05071 2.64694 2.64041 2.63149 2.63391 2.05214 2.63006 2.05495 2.63431 2.05106 2.05201 2.05239 2.64014 2.64987 2.63505 2.63051 2.05200 2.63477 2.05133 2.63021 2.05453 2.05204 2.05178 2.89235 2.92371 2.06567 2.06566 2.06840 2.06907 2.06903 2.06766 2.06762 2.06758 2.06805 2.06808 2.06363 2.06953 2.06585 2.06766 2.06813 2.06380 2.06912 2.06809 2.53340 2.82105 2.90278 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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">0.000003 0.000000 0.000364 0.000048</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">-2.711023e-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="161">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 R154 R155 R156 R157 R158 R159 R160 R161</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="161">1 1 1 1 1 2 2 2 5 5 6 6 6 7 7 7 8 8 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 21 21 22 22 22 23 23 24 24 25 26 30 30 31 31 31 32 32 33 33 34 35 39 39 40 40 40 41 41 42 42 43 44 48 48 49 49 49 50 50 51 51 52 53 59 59 60 60 60 61 61 62 62 63 64 75 75 77 77 77 81 81 81 85 85 85 89 89 89 93 93 93 97 97 97 101 101 101 102 102 103 103 105 105 106 106 107 107 108 109 110 110 112 112 114 114 114 115 115 116 119 119 119 120 120 120 121 121 121 122 122 122 137 137 137 138 138 139 139 140 140 142 142 144 148</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="161">2 5 6 7 8 3 4 5 136 148 21 30 59 39 48 76 9 10 11 12 12 93 97 85 89 16 17 20 17 70 76 16 18 76 19 72 23 24 25 26 29 26 71 25 27 28 73 32 33 34 35 38 35 36 34 74 75 37 41 42 43 44 47 44 45 43 74 75 46 50 51 52 53 58 53 54 52 55 56 57 61 62 63 64 69 64 65 63 66 67 68 77 81 78 79 80 82 83 84 86 87 88 90 91 92 94 95 96 98 99 100 102 103 148 104 105 106 107 108 109 110 111 112 113 114 115 116 117 116 118 115 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 138 139 148 140 141 142 143 144 145 144 146 147 149</array>
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                        <array dataType="xsd:string"
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0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.2144901337</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">TetraHydroFuran</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">7.425700</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.974025</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C68H71B2CuO5P2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0341153 0.0279300 0.0242156</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=  1314  1298  1306  1314  1314 MxSgAt=   149 MxSgA2=   149.</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-3268.46283818258</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-3268.46283818</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.170875359696e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.725182571283e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.599634523484e+04</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  2147483648 LenX=  2142680947 LenY=  2140301641</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=   149.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process    150 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Minotr:  Closed shell wavefunction.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=1111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=   7.4257, EpsInf=   1.9740)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Direct CPHF calculation.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">46090 words used for storage of precomputed grid.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Two-electron integrals replicated using symmetry.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">MDV=    2147483648 using IRadAn=       1.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solving linear equations simultaneously, MaxMat=      72.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoF2E skips out because all densities are zero.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IRaf=         1 NMat=      39 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   450 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">450 vectors produced by pass  0 Test12= 3.29D-13 1.00D-09 XBig12= 4.21D+02 3.47D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    39 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">450 vectors produced by pass  1 Test12= 3.29D-13 1.00D-09 XBig12= 2.60D+01 5.51D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">450 vectors produced by pass  2 Test12= 3.29D-13 1.00D-09 XBig12= 5.59D-01 1.03D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">447 vectors produced by pass  3 Test12= 3.29D-13 1.00D-09 XBig12= 6.72D-03 1.30D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">447 vectors produced by pass  4 Test12= 3.29D-13 1.00D-09 XBig12= 7.32D-05 9.14D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">447 vectors produced by pass  5 Test12= 3.29D-13 1.00D-09 XBig12= 5.80D-07 4.37D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">373 vectors produced by pass  6 Test12= 3.29D-13 1.00D-09 XBig12= 3.59D-09 2.90D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">77 vectors produced by pass  7 Test12= 3.29D-13 1.00D-09 XBig12= 2.04D-11 2.86D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">7 vectors produced by pass  8 Test12= 3.29D-13 1.00D-09 XBig12= 1.15D-13 2.21D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">7 vectors produced by pass  9 Test12= 3.29D-13 1.00D-09 XBig12= 9.37D-15 2.58D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 10 Test12= 3.29D-13 1.00D-09 XBig12= 4.96D-15 2.03D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 4.62D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  3156 with   450 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FullF1:  Do perturbations      1 to       3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000     1088.67 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /home/programes/qq/gaussian/g16.A03/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT703714.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jan 24 08:38:44 2026</scalar>
               </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 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="149">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="149">Cu C H H C P P B O O C C C C C C C H H H C C C C C C H H H C C C C C C H H H C C C C C C H H H C C C C C C H H H H H C C C C C C H H H H H H H H H O C C C H H H C H H H C H H H C H H H C H H H C H H H C C C H B C C O O C H C H C C C H H C C C C H H H H H H H H H H H H H H C C C C H C H C H H H C H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="149">-0.510652 -0.282338 0.162842 0.161938 -0.228857 0.366576 0.364879 0.592242 -0.514080 -0.501738 0.232212 0.233406 -0.145955 -0.124728 -0.138937 -0.140682 -0.131293 0.142246 0.150800 0.150586 -0.092488 -0.146594 -0.134054 -0.098604 -0.132609 -0.147275 0.148159 0.137729 0.149560 -0.083929 -0.185685 -0.150877 0.279714 0.084196 -0.148628 0.143048 0.149841 0.146110 -0.114531 -0.180505 -0.146573 0.280268 0.084236 -0.148334 0.147264 0.151925 0.147693 -0.092389 -0.146498 -0.128332 -0.133571 -0.143317 -0.141701 0.168544 0.145112 0.151342 0.151400 0.150970 -0.085707 -0.139446 -0.138658 -0.131229 -0.148476 -0.141510 0.145091 0.164100 0.154477 0.152826 0.152725 0.150904 0.142262 0.142582 0.149123 -0.552289 -0.082937 -0.077731 -0.375758 0.137201 0.137001 0.138871 -0.345633 0.133485 0.134160 0.142782 -0.378732 0.133253 0.126338 0.139128 -0.368901 0.130905 0.128870 0.126669 -0.361503 0.121802 0.133475 0.121799 -0.379841 0.135641 0.129776 0.133723 0.044884 -0.321288 0.035310 0.120491 0.578450 -0.134437 -0.154784 -0.496891 -0.495339 -0.150038 0.120965 -0.153173 0.138867 0.229404 0.228347 -0.149609 0.130502 0.144052 -0.378205 -0.357123 -0.373937 -0.373359 0.142462 0.130887 0.133669 0.132543 0.134686 0.119017 0.133476 0.134532 0.128366 0.131816 0.127826 0.132825 0.134685 0.094410 0.111487 -0.165842 -0.156118 -0.152586 0.133744 -0.144403 0.113973 -0.159540 0.138062 0.138300 0.136720 -0.134950 0.107156</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="78">1 2 5 6 7 8 9 10 11 12 13 14 15 16 17 21 22 23 24 25 26 30 31 32 33 34 35 39 40 41 42 43 44 48 49 50 51 52 53 59 60 61 62 63 64 74 75 76 77 81 85 89 93 97 101 102 103 105 106 107 108 109 110 112 114 115 116 119 120 121 122 137 138 139 140 142 144 148</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="78">Cu C C P P B O O C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C O C C C C C C C C C C C B C C O O C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="78">-0.510652 0.042442 -0.134447 0.366576 0.364879 0.592242 -0.514080 -0.501738 0.232212 0.233406 0.004630 0.026176 0.003309 0.010118 0.011289 -0.092488 0.002966 0.008208 0.049555 0.005120 0.001848 -0.083929 -0.039574 -0.007829 0.279714 0.084196 0.001213 -0.114531 -0.032811 0.000691 0.280268 0.084236 0.003592 -0.092389 0.004471 0.040212 0.011541 0.008025 0.009699 -0.085707 0.013278 0.006433 0.032871 0.006000 0.011315 -0.552289 -0.082937 -0.077731 0.037315 0.064795 0.019988 0.017544 0.015573 0.019299 0.044884 -0.200797 0.035310 0.578450 -0.013472 -0.015918 -0.496891 -0.495339 -0.019537 -0.009122 0.229404 0.228347 -0.007147 0.018894 0.030057 0.020777 0.021978 0.111487 -0.032098 -0.042144 -0.014525 -0.006103 -0.022819 -0.027794</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00002</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">1082.799 -2.5181135 .557 50.499 18.8361047 .657</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">880.223 12.387 936.365 46.081 15.131 898.060</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.59961440e+00 7.02799490e-01 6.09884523e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.08279907e+03 -2.51755145e+00 1.13555693e+03 5.04991717e+01 1.88356211e+01 1.04765673e+03</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">-206.3133 -3.2060 -1.5677 -0.0015 -0.0013 0.0008 7.3221 11.7886 21.6574</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="441">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="441">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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               </property>
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               <property dictRef="cc:multipole">
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                  <bond atomRefs2="a115 a122" order="S"/>
                  <bond atomRefs2="a116 a123" order="S"/>
                  <bond atomRefs2="a119 a126" order="S"/>
                  <bond atomRefs2="a119 a124" order="S"/>
                  <bond atomRefs2="a119 a125" order="S"/>
                  <bond atomRefs2="a120 a127" order="S"/>
                  <bond atomRefs2="a120 a128" order="S"/>
                  <bond atomRefs2="a120 a129" order="S"/>
                  <bond atomRefs2="a121 a132" order="S"/>
                  <bond atomRefs2="a121 a131" order="S"/>
                  <bond atomRefs2="a121 a130" order="S"/>
                  <bond atomRefs2="a122 a135" order="S"/>
                  <bond atomRefs2="a122 a134" order="S"/>
                  <bond atomRefs2="a122 a133" order="S"/>
                  <bond atomRefs2="a137 a138" order="S"/>
                  <bond atomRefs2="a137 a139" order="S"/>
                  <bond atomRefs2="a137 a148" order="S"/>
                  <bond atomRefs2="a138 a140" order="S"/>
                  <bond atomRefs2="a138 a141" order="S"/>
                  <bond atomRefs2="a139 a142" order="S"/>
                  <bond atomRefs2="a139 a143" order="S"/>
                  <bond atomRefs2="a140 a145" order="S"/>
                  <bond atomRefs2="a140 a144" order="S"/>
                  <bond atomRefs2="a142 a144" order="S"/>
                  <bond atomRefs2="a142 a146" order="S"/>
                  <bond atomRefs2="a144 a147" order="S"/>
                  <bond atomRefs2="a148 a149" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1043.8401220000014</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C39H32OP2.C23H27BO2.C6H12BO2.Cu/c1-39(2)33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32;1-6-20(18-13-9-7-10-14-18)21(19-15-11-8-12-16-19)17-24-25-22(2,3)23(4,5)26-24;1-5(2)6(3,4)9-7-8-5;/h3-28H,1-2H3;6-17,20H,1H2,2-5H3;1-4H3;/q;;+1;-1/rC68H71B2CuO5P2/c1-64(2)56-43-29-45-59-62(56)72-63-57(64)44-30-46-60(63)78(53-39-25-15-26-40-53,54-41-27-16-28-42-54)71(70-75-67(7,8)68(9,10)76-70,77(59,51-35-21-13-22-36-51)52-37-23-14-24-38-52)48-58(71)61(50-33-19-12-20-34-50)55(49-31-17-11-18-32-49)47-69-73-65(3,4)66(5,6)74-69/h11-47,58,61H,48H2,1-10H3">
                  <scalar dataType="xsd:integer" 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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
