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            </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/support/apps/rhel8/g16/l1.exe "/tmp/Gau-13206.inp" -scrdir="/tmp/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=ts2_conf18.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=32</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=64GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(modredundant, calcfc, ts, noeigentest) freq wb97xd/gen</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,10=4,11=1,18=120,26=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=2,25=1,30=1,71=2,74=-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=5/2</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=1,25=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=2,25=1,30=1,71=1,74=-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=5/2</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">*** conf search ***</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="156">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="156">28 23 14 14 12 14 12 12 1 12 1 12 1 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 12 1 1 1 12 1 1 12 1 1 12 1 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 1 12 1 12 1 28 23 14 14 12 14 12 12 1 12 1 12 1 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 12 1 1 1 12 1 1 12 1 1 12 1 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 1 12 1 12 1 28 12 1 1 12 1 1 12 1 1 35 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="156">27.9769284 22.9897697 14.0030740 14.0030740 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 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 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 27.9769284 22.9897697 14.0030740 14.0030740 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 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 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 27.9769284 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 34.9688527 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="156">0 3 2 2 0 2 0 0 1 0 1 0 1 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 0 1 1 1 0 1 1 0 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 0 1 0 1 0 3 2 2 0 2 0 0 1 0 1 0 1 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 0 1 1 1 0 1 1 0 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 0 1 0 1 0 0 1 1 0 1 1 0 1 1 3 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="156">-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 -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/support/apps/rhel8/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="169">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 R162 R163 R164 R165 R166 R167 R168 R169</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="169">1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 10 10 12 12 12 16 16 16 19 19 19 22 22 22 25 25 25 28 28 30 30 30 34 34 34 37 37 40 40 40 44 44 47 47 47 51 51 51 55 55 55 59 59 59 60 63 63 63 67 68 68 70 72 72 72 72 73 73 73 74 74 74 75 75 75 76 76 76 77 77 77 78 78 79 79 81 81 82 83 83 83 84 87 87 87 90 90 90 91 93 93 93 96 96 96 99 99 101 101 101 105 105 105 106 108 108 111 111 111 114 115 115 118 118 118 122 122 122 126 126 126 130 130 130 133 134 134 134 139 139 141 143 143 143 143 144 144 144 147 147 147 150 150 150</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="169">7 16 19 22 3 6 76 79 25 30 47 12 37 51 7 8 10 73 34 40 44 67 73 9 68 11 28 13 14 15 17 18 55 20 21 63 23 24 59 26 27 44 29 70 31 32 33 35 36 37 38 39 41 42 43 45 46 48 49 50 52 53 54 56 57 58 60 61 62 140 64 65 66 145 69 70 71 78 87 90 93 74 75 77 96 101 118 83 108 122 78 79 81 105 111 115 138 143 80 139 82 99 149 84 85 86 151 88 89 126 91 92 134 152 94 95 130 97 98 115 100 141 102 103 104 106 107 108 154 109 110 112 113 114 151 116 117 119 120 121 123 124 125 127 128 129 131 132 133 149 135 136 137 140 141 142 144 147 150 153 145 146 155 148 149 156 151 152 154</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="169">1.8202 1.8999 1.9123 1.9179 2.394 2.4375 2.7629 2.7506 1.4619 1.4576 1.4653 1.4618 1.4639 1.4606 1.4262 1.4277 1.4285 2.746 1.4619 1.4603 1.467 1.095 2.5209 1.0898 1.3878 1.0881 1.3856 1.0932 1.1041 1.0936 1.0989 1.0982 1.5323 1.0988 1.0995 1.5288 1.0984 1.0987 1.5292 1.0919 1.1054 1.5286 1.0878 1.3995 1.0939 1.1041 1.0939 1.0953 1.1057 1.5276 1.0944 1.1058 1.0912 1.1041 1.0931 1.092 1.1041 1.0917 1.1021 1.0904 1.0906 1.104 1.0933 1.0953 1.0962 1.0957 1.0959 1.0985 1.0946 2.18 1.0971 1.0963 1.0961 2.1108 1.0883 1.3957 1.0846 1.8014 1.8953 1.917 1.9182 2.4131 2.4856 2.4881 1.4645 1.4567 1.4609 1.4645 1.4631 1.4589 1.4375 1.4323 1.4262 1.4656 1.4621 1.4683 1.0961 2.6663 1.0879 1.3873 1.0842 1.3921 2.1624 1.0915 1.1012 1.0935 2.2536 1.1077 1.1073 1.5271 1.1071 1.1051 1.5285 2.2196 1.1049 1.1055 1.538 1.0964 1.1062 1.5277 1.0875 1.3957 1.0922 1.1049 1.093 1.0929 1.1052 1.5274 2.1878 1.096 1.1056 1.0918 1.1042 1.0917 2.2183 1.0922 1.1028 1.094 1.1045 1.092 1.0917 1.1038 1.0943 1.1053 1.1064 1.1073 1.1072 1.1105 1.0964 2.0623 1.1104 1.1083 1.1028 1.0874 1.4019 1.0851 1.8814 1.8817 1.8938 2.2743 1.0931 1.0934 1.092 1.094 1.0896 1.0933 1.0962 1.0896 1.0926</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="169">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="334">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 A289 A290 A291 A292 A293 A294 A295 A296 A297 A298 A299 A300 A301 A302 A303 A304 A305 A306 A307 A308 A309 A310 A311 A312 A313 A314 A315 A316 A317 A318 A319 A320 A321 A322 A323 A324 A325 A326 A327 A328 A329 A330 A331 A332 A333 A334</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="334">7 7 7 16 16 19 3 3 3 6 6 2 2 2 25 25 30 12 12 37 7 7 8 8 10 2 2 2 34 34 40 1 1 1 5 67 5 5 9 5 5 11 4 4 4 13 13 14 1 1 1 17 17 18 1 1 1 20 20 21 1 1 1 23 23 24 3 3 3 26 26 27 10 10 29 3 3 3 31 31 32 6 6 6 35 35 36 4 4 4 34 34 38 6 6 6 41 41 42 6 6 6 25 25 45 3 3 3 48 48 49 4 4 4 52 52 53 16 16 16 56 56 57 22 22 22 60 60 61 59 19 19 19 64 64 65 7 8 8 69 28 28 68 78 78 78 87 87 90 5 5 5 7 7 7 74 74 75 73 73 73 96 96 101 73 73 73 83 83 108 2 2 78 78 79 73 73 73 105 105 111 72 72 72 76 76 138 2 2 76 76 80 76 76 82 81 75 75 75 84 84 85 72 72 72 88 88 89 72 72 72 91 91 92 90 72 72 72 94 94 95 74 74 74 97 97 98 81 81 100 74 74 74 102 102 103 77 77 77 106 106 107 75 75 75 105 105 109 77 77 77 112 112 113 111 77 77 77 96 96 116 74 74 74 119 119 120 75 75 75 123 123 124 87 87 87 127 127 128 93 93 93 131 131 132 130 90 90 90 135 135 136 79 79 140 60 99 99 139 78 78 78 144 144 144 147 147 150 143 143 143 145 145 146 143 143 143 148 148 149 82 82 133 143 143 143 151 151 152 84 84 114 91 106</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="334">1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 8 8 8 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 28 28 28 30 30 30 30 30 30 34 34 34 34 34 34 37 37 37 37 37 37 40 40 40 40 40 40 44 44 44 44 44 44 47 47 47 47 47 47 51 51 51 51 51 51 55 55 55 55 55 55 59 59 59 59 59 59 60 63 63 63 63 63 63 67 68 68 68 70 70 70 72 72 72 72 72 72 73 73 73 73 73 73 73 73 73 74 74 74 74 74 74 75 75 75 75 75 75 76 76 76 76 76 77 77 77 77 77 77 78 78 78 78 78 78 79 79 79 79 79 81 81 81 82 83 83 83 83 83 83 87 87 87 87 87 87 90 90 90 90 90 90 91 93 93 93 93 93 93 96 96 96 96 96 96 99 99 99 101 101 101 101 101 101 105 105 105 105 105 105 108 108 108 108 108 108 111 111 111 111 111 111 114 115 115 115 115 115 115 118 118 118 118 118 118 122 122 122 122 122 122 126 126 126 126 126 126 130 130 130 130 130 130 133 134 134 134 134 134 134 139 139 139 140 141 141 141 143 143 143 143 143 143 143 143 143 144 144 144 144 144 144 147 147 147 147 147 147 149 149 149 150 150 150 150 150 150 151 151 151 152 154</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="334">16 19 22 19 22 22 6 76 79 76 79 25 30 47 30 47 47 37 51 51 8 10 10 73 73 34 40 44 40 44 44 5 67 73 67 73 9 68 68 11 28 28 13 14 15 14 15 15 17 18 55 18 55 55 20 21 63 21 63 63 23 24 59 24 59 59 26 27 44 27 44 44 29 70 70 31 32 33 32 33 33 35 36 37 36 37 37 34 38 39 38 39 39 41 42 43 42 43 43 25 45 46 45 46 46 48 49 50 49 50 50 52 53 54 53 54 54 56 57 58 57 58 58 60 61 62 61 62 62 140 64 65 66 65 66 66 145 69 70 70 68 71 71 87 90 93 90 93 93 74 75 77 74 75 77 75 77 77 96 101 118 101 118 118 83 108 122 108 122 122 78 81 79 81 81 105 111 115 111 115 115 76 138 143 138 143 143 80 139 80 139 139 82 99 99 149 84 85 86 85 86 86 88 89 126 89 126 126 91 92 134 92 134 134 152 94 95 130 95 130 130 97 98 115 98 115 115 100 141 141 102 103 104 103 104 104 106 107 108 107 108 108 105 109 110 109 110 110 112 113 114 113 114 114 151 96 116 117 116 117 117 119 120 121 120 121 121 123 124 125 124 125 125 127 128 129 128 129 129 131 132 133 132 133 133 149 135 136 137 136 137 137 140 141 141 139 139 142 142 144 147 150 147 150 153 150 153 153 145 146 155 146 155 155 148 149 156 149 156 156 133 147 147 151 152 154 152 154 154 114 150 150 150 150</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="334">106.8271 114.9059 116.3114 108.0087 108.8773 101.5763 77.0209 104.8064 95.2339 147.6177 118.0642 106.1999 105.3753 111.5098 112.2897 110.9259 110.3536 111.6902 109.6996 109.6353 121.7168 123.8168 114.4518 83.3238 122.3946 107.0779 109.5753 105.5687 110.4464 112.8256 111.1158 128.3202 116.0912 114.5462 114.3694 81.2599 117.8647 122.8098 119.297 118.7843 122.326 118.8877 110.6009 112.0972 109.3285 108.6138 107.2758 108.7895 107.8153 108.3301 115.6146 104.8345 109.5428 110.1336 108.2161 107.5107 115.8465 105.499 109.3633 109.8908 108.6297 107.9548 115.5255 105.1516 109.0266 110.0407 107.4407 111.3195 113.6256 106.4086 109.4738 108.3182 118.8399 121.6054 119.5543 110.6002 112.28 109.4694 108.4579 107.5573 108.3359 107.2697 111.664 114.1577 106.163 109.4994 107.7856 114.7642 107.333 110.9019 109.7158 107.8094 105.9671 110.1796 112.1248 109.6432 108.438 107.3499 108.976 113.3035 108.8045 110.7251 109.1107 108.5089 106.1302 109.5967 112.7743 110.1075 108.7315 107.0922 108.3649 109.8336 112.0189 109.9755 108.5583 107.9174 108.4317 111.9726 111.4901 111.5056 107.4264 107.2419 106.9312 111.5907 112.1471 110.3543 107.9948 106.7175 107.8055 151.3385 112.7092 111.038 111.7353 107.2752 106.9054 106.8595 153.0695 118.8702 121.1335 119.9832 117.6666 121.1273 121.2017 110.7441 100.8947 124.7795 108.1375 105.2747 105.9908 102.4282 153.9593 118.6004 123.117 124.4322 139.7474 102.3053 77.8665 74.7596 100.1465 114.6133 108.4629 112.6451 110.4718 110.0827 93.5142 108.1718 122.8464 111.927 109.7739 109.6247 118.6569 76.881 121.9207 123.6264 114.4276 106.6222 113.7651 103.3436 110.2555 112.6538 110.0526 125.364 111.1052 107.5985 110.8575 103.1437 93.4247 116.8629 80.9053 118.6316 122.4458 118.8954 118.8558 122.6893 118.4153 110.0516 110.7837 113.1073 109.2591 107.3266 107.3473 108.8322 109.164 108.4761 113.4069 108.1907 108.7764 108.703 109.2478 108.2 116.6162 107.6152 105.9105 108.9195 114.8753 111.156 106.2456 116.8562 106.3983 112.3464 102.7396 107.2442 110.8388 113.559 107.0952 109.3296 108.5671 118.8406 121.327 119.8316 110.9586 112.1922 109.2193 108.4971 107.3748 108.4517 107.4572 111.3585 114.5239 106.1601 109.2645 107.7472 114.9182 107.31 110.87 109.9682 107.2427 106.205 109.9772 111.8214 110.093 108.7998 107.6792 108.3604 147.9188 113.2423 109.2747 110.3836 109.4354 108.4271 105.8058 109.3137 112.0434 109.9331 108.5333 107.8129 109.1011 109.6448 112.1263 110.0773 108.2765 108.034 108.576 110.8284 109.8124 111.7795 106.6706 107.3943 110.2058 110.8675 108.7032 115.8325 107.2711 106.6645 107.1268 123.571 108.9685 110.5791 113.0521 107.2679 107.7195 109.0517 118.8749 121.4849 119.6401 116.6413 117.5967 121.1827 121.1752 87.2274 88.6468 80.5641 116.8038 116.3871 96.827 124.9129 92.8826 94.2013 111.5431 110.3009 110.7209 106.9239 108.8292 108.3947 107.7452 113.3168 110.1593 109.0285 107.239 109.1605 89.3664 158.0719 112.3547 107.983 112.5181 111.1764 106.9384 109.5621 108.5479 95.6831 99.2053 106.6773 120.5123 122.5206</array>
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                               size="334">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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</array>
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                        <array dataType="xsd:integer" dictRef="g:atom2" size="8">84 106 143 145 84 106 143 145</array>
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                        <array dataType="xsd:integer" dictRef="g:atom5" size="8">-1 -1 -1 -1 -2 -2 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">170.2427</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="8">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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>
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                        <scalar dataType="xsd:double" dictRef="g:lll">174.8156</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">184.0544</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">184.6878</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">177.1921</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">185.7338</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">176.1885</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="g:lll">190.7341</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="560">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 D454 D455 D456 D457 D458 D459 D460 D461 D462 D463 D464 D465 D466 D467 D468 D469 D470 D471 D472 D473 D474 D475 D476 D477 D478 D479 D480 D481 D482 D483 D484 D485 D486 D487 D488 D489 D490 D491 D492 D493 D494 D495 D496 D497 D498 D499 D500 D501 D502 D503 D504 D505 D506 D507 D508 D509 D510 D511 D512 D513 D514 D515 D516 D517 D518 D519 D520 D521 D522 D523 D524 D525 D526 D527 D528 D529 D530 D531 D532 D533 D534 D535 D536 D537 D538 D539 D540 D541 D542 D543 D544 D545 D546 D547 D548 D549 D550 D551 D552 D553 D554 D555 D556 D557 D558 D559 D560</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="560">16 16 16 19 19 19 22 22 22 7 7 7 19 19 19 22 22 22 7 7 7 16 16 16 22 22 22 7 7 7 16 16 16 19 19 19 6 6 6 76 76 76 79 79 79 3 3 3 76 76 76 79 79 79 3 3 6 6 3 3 6 6 2 2 2 30 30 30 47 47 47 2 2 2 25 25 25 47 47 47 2 2 2 25 25 25 30 30 30 37 37 37 51 51 51 12 12 12 51 51 51 12 12 12 37 37 37 8 8 10 10 7 7 10 10 73 73 7 7 8 8 73 73 8 8 8 10 10 10 2 2 2 40 40 40 44 44 44 2 2 2 34 34 34 44 44 44 2 2 2 34 34 34 40 40 40 1 5 73 1 1 1 67 67 67 5 5 9 9 5 5 11 11 1 1 1 17 17 17 18 18 18 1 1 1 20 20 20 21 21 21 1 1 1 23 23 23 24 24 24 3 3 3 26 26 26 27 27 27 10 10 29 29 6 6 6 35 35 35 36 36 36 22 61 62 59 7 7 7 8 8 69 69 87 87 87 90 90 90 93 93 93 78 78 78 90 90 90 93 93 93 78 78 78 87 87 87 93 93 93 78 78 78 87 87 87 90 90 90 5 5 5 7 7 7 75 75 75 77 77 77 5 5 5 7 7 7 74 74 74 77 77 77 5 5 5 7 7 7 74 74 74 75 75 75 73 73 73 101 101 101 118 118 118 73 73 73 96 96 96 118 118 118 73 73 73 96 96 96 101 101 101 73 73 73 108 108 108 122 122 122 73 73 73 83 83 83 122 122 122 73 73 73 83 83 83 108 108 108 2 2 2 79 79 79 81 81 81 78 78 81 81 2 2 78 78 79 79 73 73 73 111 111 111 115 115 115 73 73 73 105 105 105 115 115 115 73 73 73 105 105 105 111 111 111 72 72 72 76 76 76 138 138 138 2 2 76 76 80 80 76 99 76 76 82 82 81 81 75 75 85 85 86 86 72 72 72 88 88 88 89 89 89 72 92 134 72 72 72 91 91 91 92 92 92 90 72 72 72 94 94 94 95 95 95 74 74 74 97 97 97 98 98 98 81 81 100 100 77 107 108 77 77 77 106 106 106 107 107 107 77 112 113 111 111 93 131 132 130 130 79 141 79 79 140 140 78 78 78 147 147 147 150 150 150 153 153 153 78 78 78 144 144 144 150 150 150 153 153 153 78 78 78 144 144 144 147 147 147 153 153 153 143 143 148 148 156 156 143 143 152 152 154 154 143 151 154 143 151 152</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="560">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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 28 28 28 28 34 34 34 34 34 34 34 34 34 59 59 59 60 67 67 67 68 68 68 68 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 73 73 73 73 73 73 73 73 73 73 73 73 73 73 73 73 73 73 73 73 73 73 73 73 73 73 73 73 73 73 73 73 73 73 73 73 74 74 74 74 74 74 74 74 74 74 74 74 74 74 74 74 74 74 74 74 74 74 74 74 74 74 74 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 76 76 76 76 76 76 76 76 76 76 76 76 76 76 76 76 76 76 76 77 77 77 77 77 77 77 77 77 77 77 77 77 77 77 77 77 77 77 77 77 77 77 77 77 77 77 78 78 78 78 78 78 78 78 78 79 79 79 79 79 79 81 81 81 81 81 81 82 82 83 83 83 83 83 83 87 87 87 87 87 87 87 87 87 90 90 90 90 90 90 90 90 90 90 90 90 91 93 93 93 93 93 93 93 93 93 96 96 96 96 96 96 96 96 96 99 99 99 99 105 105 105 105 105 105 105 105 105 105 105 105 111 111 111 114 114 130 130 130 133 133 139 139 139 139 139 139 143 143 143 143 143 143 143 143 143 143 143 143 143 143 143 143 143 143 143 143 143 143 143 143 143 143 143 143 143 143 143 143 143 143 143 143 147 147 147 147 147 147 150 150 150 150 150 150 150 150 150 150 150 150</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="560">7 7 7 7 7 7 7 7 7 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 76 76 76 76 79 79 79 79 25 25 25 25 25 25 25 25 25 30 30 30 30 30 30 30 30 30 47 47 47 47 47 47 47 47 47 12 12 12 12 12 12 37 37 37 37 37 37 51 51 51 51 51 51 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 73 73 73 73 73 73 34 34 34 34 34 34 34 34 34 40 40 40 40 40 40 40 40 40 44 44 44 44 44 44 44 44 44 67 67 67 73 73 73 73 73 73 68 68 68 68 28 28 28 28 55 55 55 55 55 55 55 55 55 63 63 63 63 63 63 63 63 63 59 59 59 59 59 59 59 59 59 44 44 44 44 44 44 44 44 44 70 70 70 70 37 37 37 37 37 37 37 37 37 60 60 60 140 144 144 144 70 70 70 70 78 78 78 78 78 78 78 78 78 87 87 87 87 87 87 87 87 87 90 90 90 90 90 90 90 90 90 93 93 93 93 93 93 93 93 93 74 74 74 74 74 74 74 74 74 74 74 74 75 75 75 75 75 75 75 75 75 75 75 75 77 77 77 77 77 77 77 77 77 77 77 77 96 96 96 96 96 96 96 96 96 101 101 101 101 101 101 101 101 101 118 118 118 118 118 118 118 118 118 83 83 83 83 83 83 83 83 83 108 108 108 108 108 108 108 108 108 122 122 122 122 122 122 122 122 122 78 78 78 78 78 78 78 78 78 79 79 79 79 81 81 81 81 81 81 105 105 105 105 105 105 105 105 105 111 111 111 111 111 111 111 111 111 115 115 115 115 115 115 115 115 115 143 143 143 143 143 143 143 143 143 139 139 139 139 139 139 82 82 99 99 99 99 149 149 151 151 151 151 151 151 126 126 126 126 126 126 126 126 126 91 91 91 134 134 134 134 134 134 134 134 134 152 130 130 130 130 130 130 130 130 130 115 115 115 115 115 115 115 115 115 141 141 141 141 154 154 154 108 108 108 108 108 108 108 108 108 114 114 114 151 151 133 133 133 149 149 140 140 141 141 141 141 144 144 144 144 144 144 144 144 144 144 144 144 147 147 147 147 147 147 147 147 147 147 147 147 150 150 150 150 150 150 150 150 150 150 150 150 149 149 149 149 149 149 151 151 151 151 151 151 152 152 152 154 154 154</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="560">5 67 73 5 67 73 5 67 73 17 18 55 17 18 55 17 18 55 20 21 63 20 21 63 20 21 63 23 24 59 23 24 59 23 24 59 25 30 47 25 30 47 25 30 47 34 40 44 34 40 44 34 40 44 78 81 78 81 80 139 80 139 26 27 44 26 27 44 26 27 44 31 32 33 31 32 33 31 32 33 48 49 50 48 49 50 48 49 50 13 14 15 13 14 15 34 38 39 34 38 39 52 53 54 52 53 54 1 67 1 67 9 68 9 68 9 68 11 28 11 28 11 28 74 75 77 74 75 77 35 36 37 35 36 37 35 36 37 41 42 43 41 42 43 41 42 43 25 45 46 25 45 46 25 45 46 145 145 145 74 75 77 74 75 77 69 70 69 70 29 70 29 70 56 57 58 56 57 58 56 57 58 64 65 66 64 65 66 64 65 66 60 61 62 60 61 62 60 61 62 6 45 46 6 45 46 6 45 46 68 71 68 71 4 38 39 4 38 39 4 38 39 140 140 140 139 143 146 155 28 71 28 71 76 138 143 76 138 143 76 138 143 88 89 126 88 89 126 88 89 126 91 92 134 91 92 134 91 92 134 94 95 130 94 95 130 94 95 130 96 101 118 96 101 118 96 101 118 96 101 118 83 108 122 83 108 122 83 108 122 83 108 122 105 111 115 105 111 115 105 111 115 105 111 115 97 98 115 97 98 115 97 98 115 102 103 104 102 103 104 102 103 104 119 120 121 119 120 121 119 120 121 84 85 86 84 85 86 84 85 86 105 109 110 105 109 110 105 109 110 123 124 125 123 124 125 123 124 125 72 138 143 72 138 143 72 138 143 80 139 80 139 82 99 82 99 82 99 106 107 108 106 107 108 106 107 108 112 113 114 112 113 114 112 113 114 96 116 117 96 116 117 96 116 117 144 147 150 144 147 150 144 147 150 140 141 140 141 140 141 149 149 100 141 100 141 133 147 114 150 114 150 114 150 127 128 129 127 128 129 127 128 129 152 152 152 135 136 137 135 136 137 135 136 137 150 131 132 133 131 132 133 131 132 133 77 116 117 77 116 117 77 116 117 139 142 139 142 150 150 150 75 109 110 75 109 110 75 109 110 151 151 151 84 150 149 149 149 82 147 60 60 99 142 99 142 145 146 155 145 146 155 145 146 155 145 146 155 148 149 156 148 149 156 148 149 156 148 149 156 151 152 154 151 152 154 151 152 154 151 152 154 82 133 82 133 82 133 84 114 84 114 84 114 91 91 91 106 106 106</array>
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                               size="560">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 1363 RedAO= T EigKep= 4.25D-04 NBF= 1363</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1363 1.00D-06 EigRej= -1.00D+00 NBFU= 1363</array>
                  </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 122 out of a maximum of 936</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="462">-0.00807 0.00015 0.00024 0.00035 0.00041 0.00051 0.00063 0.00089 0.00107 0.00123 0.00139 0.00164 0.00178 0.00190 0.00199 0.00212 0.00219 0.00228 0.00236 0.00251 0.00272 0.00289 0.00299 0.00301 0.00315 0.00330 0.00337 0.00351 0.00379 0.00410 0.00423 0.00428 0.00450 0.00472 0.00489 0.00513 0.00518 0.00538 0.00554 0.00573 0.00577 0.00591 0.00640 0.00658 0.00673 0.00701 0.00746 0.00778 0.00839 0.00899 0.00951 0.00989 0.01018 0.01068 0.01077 0.01091 0.01139 0.01178 0.01213 0.01243 0.01294 0.01314 0.01397 0.01407 0.01452 0.01505 0.01528 0.01562 0.01577 0.01627 0.01646 0.01657 0.01707 0.01758 0.01831 0.01839 0.01931 0.01960 0.02032 0.02053 0.02059 0.02081 0.02146 0.02160 0.02198 0.02221 0.02278 0.02329 0.02354 0.02368 0.02402 0.02444 0.02454 0.02548 0.02563 0.02589 0.02636 0.02690 0.02708 0.02766 0.02801 0.02844 0.02961 0.03006 0.03032 0.03053 0.03072 0.03083 0.03134 0.03177 0.03222 0.03301 0.03348 0.03425 0.03478 0.03497 0.03570 0.03583 0.03646 0.03663 0.03693 0.03719 0.03757 0.03796 0.03844 0.03879 0.03926 0.03932 0.03981 0.04024 0.04064 0.04104 0.04117 0.04140 0.04173 0.04227 0.04253 0.04327 0.04430 0.04447 0.04481 0.04497 0.04559 0.04588 0.04615 0.04676 0.04678 0.04706 0.04748 0.04761 0.04784 0.04809 0.04832 0.04859 0.04881 0.04893 0.04902 0.04909 0.04923 0.04929 0.04942 0.04968 0.04977 0.04988 0.05011 0.05026 0.05096 0.05105 0.05183 0.05336 0.05419 0.05584 0.05665 0.05783 0.05825 0.05848 0.05903 0.05965 0.06021 0.06054 0.06159 0.06236 0.06257 0.06272 0.06289 0.06309 0.06354 0.06372 0.06397 0.06490 0.06833 0.06912 0.06927 0.07093 0.07152 0.07344 0.07450 0.07667 0.07785 0.07807 0.07863 0.08010 0.08054 0.08117 0.08137 0.08202 0.08315 0.08430 0.08467 0.08529 0.08588 0.08647 0.08727 0.08899 0.08964 0.09024 0.09086 0.09194 0.09315 0.09334 0.09507 0.09519 0.09693 0.09896 0.09974 0.10092 0.10307 0.10586 0.10683 0.10809 0.10893 0.10953 0.10987 0.11199 0.11316 0.11391 0.11507 0.11633 0.11875 0.11953 0.11973 0.12073 0.12104 0.12160 0.12237 0.12291 0.12370 0.12440 0.12586 0.12629 0.12747 0.12829 0.12874 0.12899 0.12988 0.12995 0.13018 0.13259 0.13400 0.13411 0.13531 0.13591 0.13694 0.13815 0.13877 0.14120 0.14140 0.14241 0.14435 0.14703 0.14896 0.15295 0.15464 0.15610 0.15745 0.15808 0.15935 0.16026 0.16085 0.16151 0.16173 0.16248 0.16307 0.16395 0.16683 0.16843 0.16904 0.17026 0.17105 0.17212 0.17318 0.17507 0.17519 0.17595 0.17693 0.17731 0.17792 0.17869 0.18002 0.18157 0.18297 0.18364 0.18458 0.18600 0.18673 0.19052 0.19144 0.19280 0.19385 0.19587 0.19638 0.20249 0.20399 0.20459 0.21425 0.21922 0.23183 0.24219 0.25067 0.25249 0.25971 0.25984 0.26548 0.27061 0.27646 0.27861 0.28017 0.28251 0.28442 0.29329 0.29583 0.29747 0.29859 0.30055 0.30121 0.30252 0.30339 0.30408 0.30456 0.30545 0.30792 0.30846 0.30944 0.31013 0.31131 0.31188 0.31255 0.31349 0.31388 0.31432 0.31534 0.31547 0.31599 0.31635 0.31646 0.31682 0.31691 0.31750 0.31834 0.31886 0.31945 0.32081 0.32091 0.32203 0.32266 0.32287 0.32361 0.32456 0.32519 0.32595 0.32653 0.32735 0.32814 0.33032 0.33054 0.33109 0.33157 0.33164 0.33222 0.33241 0.33356 0.33468 0.33503 0.33560 0.33605 0.33636 0.33752 0.33784 0.33844 0.33894 0.33916 0.33999 0.34064 0.34091 0.34145 0.34201 0.34254 0.34289 0.34415 0.34501 0.34519 0.34544 0.34558 0.34566 0.34592 0.34630 0.34670 0.34708 0.34714 0.34722 0.34758 0.34802 0.34825 0.34848 0.34881 0.34906 0.35012 0.35040 0.35129 0.35163 0.35169 0.35184 0.35216 0.35357 0.35373 0.35436 0.35501 0.35530 0.35561 0.35684 0.35753 0.35864 0.35887 0.36041 0.36071 0.36081 0.36268 0.36329 0.36705 0.36756 0.36788 0.37058 0.37069 0.37370 0.37507 0.37575 0.37647 0.38033 0.38125 0.38625 0.39944 0.40488 0.41037 0.44437 0.45491 0.46127 0.46589 0.48144 0.51293 0.52232 0.63086 1.04703</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda0">9.622263047e-09</scalar>
                        <scalar dataType="xsd:double" dictRef="g:lambda">-5.81675091e-08</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">0.00026324 0.00000021</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000006 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="1071">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 R162 R163 R164 R165 R166 R167 R168 R169 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 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1.00621 -1.08844 3.10659 -0.98776 -3.08242 1.11261 2.69894 -0.95174 -3.04297 1.15277 -3.13812 1.05383 -1.03362 1.14758 -0.94365 -3.03110 -1.17486 0.95710 2.96325 0.91386 3.04583 -1.23121 2.94771 -1.20352 0.80263 0.01444 3.11924 -3.12203 -0.01724 0.29818 2.38556 -1.85658 -0.96574 1.14990 -3.12539 1.13829 -3.02926 -1.02135 -3.13871 -1.02308 0.98483 -0.35125 1.74173 -2.49110 0.44780 2.20039 -0.01705 2.12718 -2.15209 -1.68149 1.11259 -0.55615 2.58610 -0.00899 -3.11376 3.13193 0.02715 0.88686 -1.17488 3.01593 2.37513 0.31339 -1.77898 -0.44217 -2.50390 1.68691 -2.17499 2.04646 -0.04592 2.52969 0.43126 -1.69518 1.08387 -1.01456 -3.14100 -2.39769 1.78707 -0.33937 -0.67774 -2.77617 1.38058 -0.93811 1.12883 -3.04900 0.42953 2.49646 -1.68136 -2.36679 -0.29986 1.80550 2.19336 -2.02289 0.08247 -1.13913 -2.09377 3.04590 2.09125 1.00207 0.04743 -1.30219 -3.04468 2.86792 1.12544 0.82123 -0.92126 -1.99300 0.09145 2.15652 2.20216 0.09847 -1.93983</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000019 0.000002 0.001611 0.000263</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">-2.427237e-08</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="169">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 R162 R163 R164 R165 R166 R167 R168 R169</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="169">1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 10 10 12 12 12 16 16 16 19 19 19 22 22 22 25 25 25 28 28 30 30 30 34 34 34 37 37 40 40 40 44 44 47 47 47 51 51 51 55 55 55 59 59 59 60 63 63 63 67 68 68 70 72 72 72 72 73 73 73 74 74 74 75 75 75 76 76 76 77 77 77 78 78 79 79 81 81 82 83 83 83 84 87 87 87 90 90 90 91 93 93 93 96 96 96 99 99 101 101 101 105 105 105 106 108 108 111 111 111 114 115 115 118 118 118 122 122 122 126 126 126 130 130 130 133 134 134 134 139 139 141 143 143 143 143 144 144 144 147 147 147 150 150 150</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="169">7 16 19 22 3 6 76 79 25 30 47 12 37 51 7 8 10 73 34 40 44 67 73 9 68 11 28 13 14 15 17 18 55 20 21 63 23 24 59 26 27 44 29 70 31 32 33 35 36 37 38 39 41 42 43 45 46 48 49 50 52 53 54 56 57 58 60 61 62 140 64 65 66 145 69 70 71 78 87 90 93 74 75 77 96 101 118 83 108 122 78 79 81 105 111 115 138 143 80 139 82 99 149 84 85 86 151 88 89 126 91 92 134 152 94 95 130 97 98 115 100 141 102 103 104 106 107 108 154 109 110 112 113 114 151 116 117 119 120 121 123 124 125 127 128 129 131 132 133 149 135 136 137 140 141 142 144 147 150 153 145 146 155 148 149 156 151 152 154</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="169">1.821 1.8996 1.9117 1.9149 2.4436 2.4798 2.7931 2.841 1.4644 1.4585 1.4678 1.4605 1.4637 1.46 1.4257 1.4285 1.4291 2.7366 1.4622 1.4609 1.4682 1.0945 2.5296 1.0893 1.3872 1.0877 1.3859 1.0925 1.1043 1.0929 1.0985 1.0984 1.5325 1.0986 1.0994 1.5292 1.0985 1.0984 1.5288 1.0915 1.1048 1.5246 1.0878 1.4001 1.0943 1.1038 1.0932 1.0947 1.1053 1.5267 1.0948 1.1057 1.0924 1.104 1.0922 1.0924 1.1034 1.0915 1.1009 1.093 1.0917 1.1041 1.094 1.0953 1.0961 1.0956 1.0964 1.0986 1.0946 2.3187 1.097 1.0964 1.0962 2.023 1.0888 1.3963 1.0846 1.8498 1.9148 1.9132 1.9081 2.4079 2.4898 2.4979 1.4643 1.4567 1.4608 1.4641 1.4626 1.4589 1.4338 1.4318 1.4278 1.4655 1.462 1.4684 1.0959 2.694 1.0887 1.3868 1.0863 1.392 2.2179 1.0919 1.1014 1.0933 2.2878 1.0976 1.0983 1.5322 1.0941 1.0992 1.5325 2.5224 1.0962 1.0983 1.5341 1.0961 1.1063 1.5275 1.0871 1.3957 1.0922 1.1049 1.0931 1.0929 1.1053 1.5274 2.1836 1.096 1.1056 1.0917 1.1041 1.0921 2.1788 1.092 1.1029 1.0941 1.1045 1.0917 1.0917 1.1038 1.0943 1.0969 1.0957 1.0952 1.0966 1.0954 1.0936 2.2562 1.0962 1.0955 1.0955 1.0876 1.402 1.0852 1.8804 1.877 1.894 2.2604 1.0925 1.0937 1.0922 1.0932 1.0904 1.0939 1.0948 1.0925 1.0926</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
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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 =    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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</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="97">9 11 13 14 15 17 18 20 21 23 24 26 27 29 31 32 33 35 36 38 39 41 42 43 45 46 48 49 50 52 53 54 56 57 58 60 61 62 64 65 66 67 69 71 80 82 84 85 86 88 89 91 92 94 95 97 98 100 102 103 104 106 107 109 110 112 113 114 116 117 119 120 121 123 124 125 127 128 129 131 132 133 135 136 137 138 140 142 145 146 148 149 151 152 154 155 156</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31g(d,p)</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="47">5 7 8 10 12 16 19 22 25 28 30 34 37 40 44 47 51 55 59 63 68 70 76 78 79 81 83 87 90 93 96 99 101 105 108 111 115 118 122 126 130 134 139 141 144 147 150</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31g(d,p)</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="6">3 4 6 74 75 77</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31+g(d,p)</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">2 73</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31g(d,p)</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">1 72 143</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31g(d,p)</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">153</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31+g(d,p)</scalar>
                     </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>
                     <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">156</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">156</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">156</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">-0.2475899732</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">C47H97ClN6Na2Si3</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="Si"
                                 id="a1"
                                 x3="-1.980373"
                                 y3="-2.891988"
                                 z3="-1.559148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Na"
                                 id="a2"
                                 x3="4.017223"
                                 y3="-0.761412"
                                 z3="-0.263101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.069168"
                                 y3="-1.798794"
                                 z3="1.674989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="6.497236"
                                 y3="-0.458467"
                                 z3="0.232348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.688859"
                                 y3="-1.78298"
                                 z3="1.1338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.977537"
                                 y3="-3.001148"
                                 z3="-0.315955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.785216"
                                 y3="-1.612807"
                                 z3="-0.278973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.522672"
                                 y3="-0.671313"
                                 z3="2.014103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.423576"
                                 y3="0.319242"
                                 z3="1.570608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.778169"
                                 y3="-3.048713"
                                 z3="1.790047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.911958"
                                 y3="-3.943758"
                                 z3="1.186002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.804873"
                                 y3="0.190419"
                                 z3="-1.040955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="6.396407"
                                 y3="-0.386204"
                                 z3="-1.875114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="7.891678"
                                 y3="0.31027"
                                 z3="-1.194127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="6.334485"
                                 y3="1.177374"
                                 z3="-1.067216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.726355"
                                 y3="-2.035374"
                                 z3="-3.235827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.382729"
                                 y3="-1.154582"
                                 z3="-3.266231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.707051"
                                 y3="-1.627566"
                                 z3="-3.264416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.689176"
                                 y3="-3.749907"
                                 z3="-1.586439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
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                           <bond atomRefs2="a101 a103" order="S"/>
                           <bond atomRefs2="a101 a102" order="S"/>
                           <bond atomRefs2="a105 a107" order="S"/>
                           <bond atomRefs2="a105 a106" order="S"/>
                           <bond atomRefs2="a105 a108" order="S"/>
                           <bond atomRefs2="a108 a109" order="S"/>
                           <bond atomRefs2="a108 a110" order="S"/>
                           <bond atomRefs2="a111 a113" order="S"/>
                           <bond atomRefs2="a111 a114" order="S"/>
                           <bond atomRefs2="a111 a112" order="S"/>
                           <bond atomRefs2="a115 a116" order="S"/>
                           <bond atomRefs2="a115 a117" order="S"/>
                           <bond atomRefs2="a118 a121" order="S"/>
                           <bond atomRefs2="a118 a119" order="S"/>
                           <bond atomRefs2="a118 a120" order="S"/>
                           <bond atomRefs2="a122 a124" order="S"/>
                           <bond atomRefs2="a122 a125" order="S"/>
                           <bond atomRefs2="a122 a123" order="S"/>
                           <bond atomRefs2="a126 a128" order="S"/>
                           <bond atomRefs2="a126 a127" order="S"/>
                           <bond atomRefs2="a126 a129" order="S"/>
                           <bond atomRefs2="a130 a131" order="S"/>
                           <bond atomRefs2="a130 a133" order="S"/>
                           <bond atomRefs2="a130 a132" order="S"/>
                           <bond atomRefs2="a134 a136" order="S"/>
                           <bond atomRefs2="a134 a137" order="S"/>
                           <bond atomRefs2="a134 a135" order="S"/>
                           <bond atomRefs2="a139 a140" order="S"/>
                           <bond atomRefs2="a139 a141" order="S"/>
                           <bond atomRefs2="a141 a142" order="S"/>
                           <bond atomRefs2="a143 a153" order="S"/>
                           <bond atomRefs2="a143 a150" order="S"/>
                           <bond atomRefs2="a143 a144" order="S"/>
                           <bond atomRefs2="a143 a147" order="S"/>
                           <bond atomRefs2="a144 a146" order="S"/>
                           <bond atomRefs2="a144 a155" order="S"/>
                           <bond atomRefs2="a144 a145" order="S"/>
                           <bond atomRefs2="a147 a148" order="S"/>
                           <bond atomRefs2="a147 a156" order="S"/>
                           <bond atomRefs2="a147 a149" order="S"/>
                           <bond atomRefs2="a150 a151" order="S"/>
                           <bond atomRefs2="a150 a154" order="S"/>
                           <bond atomRefs2="a150 a152" order="S"/>
                        </bondArray>
                        <formula concise="C47H97ClN6Si3Na2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">814.2321400000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2C13H21Si.2C9H23N3.C3H9ClSi.2Na/c2*1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;2*1-10(2)6-8-12(5)9-7-11(3)4;1-5(2,3)4;;/h2*7-12H,4-6H2,1-3H3;2*6-9H2,1-5H3;1-3H3;;/rC22H44N3NaSi.C13H21Si.C9H23N3Na.C3H9ClSi/c1-9-27(10-2,11-3)22(21-15-13-12-14-16-21)26-23(4,5)17-19-25(26,8)20-18-24(26,6)7;1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;1-10(2)6-8-12(5)9-7-11(3,4)13(10)12;1-5(2,3)4/h12-16,22H,9-11,17-20H2,1-8H3;7-12H,4-6H2,1-3H3;6-9H2,1-5H3;1-3H3">
                           <scalar dataType="xsd:integer" 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                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0505049 0.0295280 0.0256649</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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1.33246 1.34056 1.34529 1.34813 1.35132 1.35559 1.35894 1.36199 1.36347 1.37028 1.37249 1.37553 1.37690 1.38388 1.38639 1.39287 1.39592 1.40250 1.40853 1.41172 1.41493 1.42473 1.42794 1.43194 1.43929 1.44425 1.44575 1.45147 1.45607 1.46116 1.46604 1.47322 1.47492 1.47713 1.48321 1.48772 1.49837 1.49858 1.50362 1.50627 1.51358 1.51517 1.51737 1.51951 1.52225 1.52814 1.53201 1.53666 1.53981 1.54262 1.54718 1.55334 1.56264 1.56327 1.56504 1.56841 1.57024 1.57450 1.57534 1.57826 1.58090 1.58483 1.58975 1.59615 1.60006 1.60103 1.60690 1.61238 1.61496 1.61970 1.62580 1.62990 1.63427 1.63643 1.64162 1.64586 1.64766 1.65488 1.65895 1.66571 1.66695 1.67028 1.67361 1.67945 1.68368 1.69582 1.69937 1.70024 1.71296 1.72227 1.72402 1.72953 1.73725 1.74410 1.75352 1.76124 1.76771 1.77333 1.77789 1.78334 1.78529 1.79554 1.80967 1.81503 1.82089 1.82758 1.82974 1.83582 1.84100 1.84523 1.85351 1.85495 1.85672 1.86276 1.87083 1.87472 1.88201 1.88543 1.88866 1.89003 1.89764 1.90066 1.90220 1.90591 1.90996 1.91285 1.91710 1.92241 1.92412 1.92650 1.93301 1.93419 1.93845 1.94030 1.94783 1.95859 1.96880 1.97173 1.97493 1.98031 1.98726 1.98880 1.99031 1.99376 1.99653 2.00031 2.00632 2.00852 2.01119 2.01556 2.01631 2.01880 2.02038 2.02211 2.02353 2.02528 2.02882 2.02957 2.03243 2.03296 2.03442 2.03810 2.04382 2.04579 2.04825 2.05134 2.05708 2.05909 2.06092 2.06315 2.06639 2.06807 2.06975 2.07097 2.07323 2.07722 2.08066 2.08375 2.08541 2.08846 2.09035 2.09367 2.09764 2.10079 2.10307 2.10369 2.10672 2.10892 2.10990 2.11278 2.11521 2.11792 2.12100 2.12442 2.12525 2.12809 2.12925 2.13042 2.13345 2.13803 2.13928 2.14223 2.14471 2.14693 2.14930 2.15229 2.15374 2.15563 2.15738 2.16176 2.16347 2.16614 2.16797 2.16853 2.16912 2.17008 2.17260 2.17403 2.17648 2.17810 2.18093 2.18234 2.18460 2.18567 2.18912 2.19211 2.19383 2.19427 2.19540 2.19560 2.19910 2.20009 2.20051 2.20196 2.20218 2.20343 2.20743 2.21185 2.21285 2.21598 2.21684 2.21826 2.22236 2.22402 2.22566 2.22699 2.23050 2.23270 2.23342 2.23528 2.23628 2.24141 2.24335 2.24480 2.24894 2.24978 2.25375 2.25520 2.25593 2.25784 2.26124 2.26301 2.26595 2.26797 2.26868 2.27155 2.27590 2.27657 2.27787 2.28315 2.28515 2.28593 2.28914 2.29294 2.29784 2.29913 2.29945 2.30555 2.30625 2.30990 2.31524 2.31916 2.32222 2.32287 2.32884 2.33097 2.33393 2.33575 2.34080 2.34409 2.35143 2.35527 2.36090 2.36209 2.36427 2.37223 2.37304 2.37491 2.37799 2.38521 2.38843 2.39047 2.39314 2.39933 2.40577 2.40945 2.41286 2.41773 2.42537 2.42942 2.43930 2.44560 2.45229 2.45285 2.45792 2.46158 2.46321 2.46454 2.46864 2.47112 2.47288 2.47991 2.48289 2.48552 2.48909 2.49076 2.49494 2.49695 2.49973 2.50596 2.50681 2.51113 2.51189 2.51299 2.51525 2.51790 2.52084 2.52456 2.52964 2.53097 2.53241 2.53369 2.53565 2.54154 2.54194 2.54323 2.54374 2.55135 2.55282 2.55634 2.55855 2.56100 2.56580 2.56994 2.57353 2.57963 2.58313 2.58386 2.58594 2.58906 2.59586 2.59755 2.60033 2.60770 2.60847 2.61693 2.62544 2.62840 2.63550 2.64049 2.64796 2.65192 2.65540 2.65941 2.66400 2.67187 2.67429 2.67642 2.67974 2.68579 2.68988 2.69289 2.69719 2.70066 2.70125 2.70456 2.70844 2.70984 2.71227 2.71267 2.71890 2.72111 2.72376 2.72431 2.73074 2.73305 2.73340 2.73844 2.74170 2.74487 2.74800 2.74938 2.75195 2.75713 2.75803 2.76265 2.76507 2.76726 2.76857 2.77369 2.77613 2.77775 2.77982 2.78096 2.78519 2.78707 2.78815 2.79092 2.79250 2.79503 2.79588 2.80320 2.80825 2.80916 2.81324 2.81718 2.82158 2.82284 2.82648 2.82729 2.82863 2.83087 2.83451 2.83935 2.84567 2.84734 2.84966 2.85263 2.85533 2.85804 2.86100 2.86229 2.86498 2.86811 2.87092 2.87338 2.87559 2.88275 2.88561 2.88587 2.89031 2.89499 2.89967 2.90470 2.90668 2.91048 2.91631 2.91987 2.92472 2.92837 2.93359 2.93867 2.94100 2.95054 2.95317 2.95525 2.95779 2.96286 2.96508 2.96790 2.96930 2.97112 2.97491 2.97775 2.97856 2.98090 2.98130 2.98257 2.98473 2.98839 2.98881 2.98996 2.99097 2.99361 2.99619 3.00000 3.00273 3.00453 3.00697 3.00758 3.00810 3.00985 3.01133 3.01229 3.01434 3.01635 3.02035 3.02165 3.03149 3.03399 3.03599 3.03915 3.04209 3.04515 3.05579 3.07017 3.07575 3.08148 3.08706 3.09524 3.09935 3.11106 3.11583 3.11814 3.13731 3.13869 3.14027 3.17069 3.18739 3.19001 3.20394 3.29781 3.29946 3.30378 3.31882 3.32292 3.33017 3.34030 3.34531 3.35298 3.35468 3.36575 3.36656 3.36713 3.37226 3.37295 3.37487 3.37835 3.38416 3.38599 3.38987 3.39359 3.39656 3.40778 3.41365 3.41481 3.41845 3.42378 3.42704 3.42890 3.43183 3.43704 3.43885 3.44219 3.44428 3.45757 3.46063 3.46582 3.46843 3.47021 3.47727 3.48487 3.48748 3.49368 3.50380 3.51068 3.51114 3.51315 3.51949 3.52126 3.52495 3.52773 3.53335 3.53462 3.53614 3.54441 3.55030 3.55171 3.55492 3.56327 3.56411 3.56566 3.56709 3.56873 3.57483 3.57807 3.58565 3.58732 3.58928 3.59123 3.59533 3.60331 3.60469 3.60670 3.61233 3.61562 3.61734 3.62160 3.62640 3.62789 3.63264 3.63591 3.63919 3.64423 3.64834 3.65423 3.65672 3.66851 3.67002 3.67237 3.67860 3.68178 3.68672 3.69366 3.69593 3.69767 3.70211 3.70630 3.72042 3.72443 4.02617 4.04158</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="156">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</array>
                           <array dataType="xsd:string" dictRef="cc:elementType" size="156">Si Na N N C N C C H C H C H H H C H H C H H C H H C H H C H C H H H C H H C H H C H H H C H H C H H H C H H H C H H H C H H H C H H H H C H C H Si Na N N C N C C H C H C H H H C H H C H H C H H C H H C H C H H H C H H C H H C H H H C H H C H H H C H H H C H H H C H H H C H H H H C H C H Si C H H C H H C H H Cl H H H</array>
                           <array dataType="xsd:double" dictRef="x:charge" size="156">0.727779 0.551281 -0.712045 -0.637752 0.126610 -0.687435 -0.501475 -0.187289 0.072125 -0.186983 0.092565 -0.207223 0.147226 0.140265 0.161316 -0.422527 0.117144 0.127298 -0.431929 0.114596 0.114882 -0.444430 0.108844 0.110168 -0.045892 0.142291 0.135396 -0.129021 0.100930 -0.177072 0.114790 0.141293 0.149979 -0.073813 0.147072 0.142400 -0.060165 0.124292 0.138898 -0.189036 0.148555 0.139365 0.150305 -0.062376 0.121077 0.139969 -0.166000 0.145066 0.158434 0.152670 -0.196488 0.151110 0.145399 0.134337 -0.359468 0.114359 0.110158 0.110295 -0.350964 0.107086 0.097546 0.132241 -0.359637 0.117798 0.122463 0.105772 0.076177 -0.116971 0.104166 -0.174861 0.094626 0.762259 0.480654 -0.672990 -0.630882 0.134265 -0.673483 -0.519641 -0.179050 0.115686 -0.186451 0.096608 -0.186184 0.124410 0.184541 0.149918 -0.410505 0.090649 0.114620 -0.425568 0.107643 0.112636 -0.436261 0.125170 0.114024 -0.063888 0.166336 0.129525 -0.128071 0.118994 -0.174638 0.117626 0.136532 0.148580 -0.076170 0.151051 0.141893 -0.054647 0.111441 0.147214 -0.191252 0.153552 0.136992 0.145115 -0.062566 0.125748 0.136708 -0.200537 0.144716 0.133576 0.177987 -0.192537 0.148065 0.146233 0.126544 -0.358942 0.097004 0.122089 0.123649 -0.360013 0.100528 0.112905 0.116791 -0.356433 0.101564 0.112330 0.105138 0.087436 -0.108745 0.120305 -0.189007 0.113845 0.813411 -0.564510 0.125418 0.151907 -0.551819 0.156471 0.109996 -0.571458 0.107672 0.139915 -0.549440 0.155399 0.152531 0.144307</array>
                        </list>
                        <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                     </module>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.6806 -6.7756 5.4788</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.8911</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-304.3620 -436.6458 -422.5114</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-16.0115 -13.7993 20.0586</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">83.4777 -48.8060 -34.6717 -16.0115 -13.7993 20.0586</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">82.3170 -202.9106 62.3390 96.8320 -81.7202 41.2081 27.5250 -77.6781 116.6989 -49.6600</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-32198.7172 -18821.0635 -11219.7668 -757.6807 -251.2889 -100.7667 404.1528 -166.9265 124.4305 -8885.3526 -7677.1161 -5207.5010 20.2842 -300.7425 -36.2567</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C47H97ClN6Na2Si3</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="Si"
                                 id="a1"
                                 x3="-1.910102"
                                 y3="-2.845683"
                                 z3="-1.730652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Na"
                                 id="a2"
                                 x3="4.078325"
                                 y3="-0.502957"
                                 z3="-0.161243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.152415"
                                 y3="-1.809811"
                                 z3="1.684331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="6.496621"
                                 y3="-0.121639"
                                 z3="0.353461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.559284"
                                 y3="-1.844519"
                                 z3="0.992984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.150054"
                                 y3="-2.721096"
                                 z3="-0.445492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.701763"
                                 y3="-1.613031"
                                 z3="-0.406574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.430483"
                                 y3="-0.766018"
                                 z3="1.920784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.386928"
                                 y3="0.246682"
                                 z3="1.521823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.562586"
                                 y3="-3.141811"
                                 z3="1.592373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.652349"
                                 y3="-4.015602"
                                 z3="0.950934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="7.013646"
                                 y3="0.569012"
                                 z3="-0.824955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="6.748335"
                                 y3="0.025717"
                                 z3="-1.734862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="8.110748"
                                 y3="0.6891"
                                 z3="-0.788115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="6.55458"
                                 y3="1.558415"
                                 z3="-0.893252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.755309"
                                 y3="-1.932459"
                                 z3="-3.389129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.420817"
                                 y3="-1.058856"
                                 z3="-3.363644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.742262"
                                 y3="-1.5133"
                                 z3="-3.45673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.58873"
                                 y3="-3.760165"
                                 z3="-1.704833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.547784"
                                 y3="-4.578845"
                                 z3="-2.436323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.685887"
                                 y3="-4.246074"
                                 z3="-0.723403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.661759"
                                 y3="-4.297728"
                                 z3="-1.719168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.101681"
                                 y3="-5.139104"
                                 z3="-1.166704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.539688"
                                 y3="-4.660078"
                                 z3="-2.748891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           <bond atomRefs2="a130 a131" order="S"/>
                           <bond atomRefs2="a130 a133" order="S"/>
                           <bond atomRefs2="a130 a132" order="S"/>
                           <bond atomRefs2="a134 a136" order="S"/>
                           <bond atomRefs2="a134 a137" order="S"/>
                           <bond atomRefs2="a134 a135" order="S"/>
                           <bond atomRefs2="a139 a141" order="S"/>
                           <bond atomRefs2="a139 a140" order="S"/>
                           <bond atomRefs2="a141 a142" order="S"/>
                           <bond atomRefs2="a143 a153" order="S"/>
                           <bond atomRefs2="a143 a150" order="S"/>
                           <bond atomRefs2="a143 a144" order="S"/>
                           <bond atomRefs2="a143 a147" order="S"/>
                           <bond atomRefs2="a144 a145" order="S"/>
                           <bond atomRefs2="a144 a155" order="S"/>
                           <bond atomRefs2="a144 a146" order="S"/>
                           <bond atomRefs2="a147 a149" order="S"/>
                           <bond atomRefs2="a147 a156" order="S"/>
                           <bond atomRefs2="a147 a148" order="S"/>
                           <bond atomRefs2="a150 a154" order="S"/>
                           <bond atomRefs2="a150 a152" order="S"/>
                           <bond atomRefs2="a150 a151" order="S"/>
                        </bondArray>
                        <formula concise="C47H97ClN6Si3Na2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">814.2321400000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2C13H21Si.2C9H23N3.C3H9ClSi.2Na/c2*1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;2*1-10(2)6-8-12(5)9-7-11(3)4;1-5(2,3)4;;/h2*7-12H,4-6H2,1-3H3;2*6-9H2,1-5H3;1-3H3;;/rC22H44N3NaSi.C13H21Si.C9H23N3Na.C3H9ClSi/c1-9-27(10-2,11-3)22(21-15-13-12-14-16-21)26-23(4,5)17-19-25(26,8)20-18-24(26,6)7;1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;1-10(2)6-8-12(5)9-7-11(3,4)13(10)12;1-5(2,3)4/h12-16,22H,9-11,17-20H2,1-8H3;7-12H,4-6H2,1-3H3;6-9H2,1-5H3;1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:55,59,63,16,22,19,70,28,68,10,8,7,5,1;126,130,134,87,93,90,141,99,139,81,79,78,76,72;12,51,30,47,40,37,25,34,44,4,3,6;83,122,101,118,111,108,96,105,115,75,74,77;144,147,150,153,143;2;73/E:2*(1,2,3)(4,5,6)(8,9)(10,11);2*(1,2,3,4)(6,7)(8,9)(10,11);(1,2,3);;/CRV:2*7.3,8.3,9.3,10.3,11.3,12.3,13.3;;;;;/rA:156nSiNa3N4N4C3N4CC3HC3HCHHHCHHCHHCHHCHHC3HCHHHCHHCHHCHHHCHHCHHHCHHHCHHHCHHHCHHHHC3HC3HSiNa4N4N4C3N4C3C3HC3HCHHHCHHCHHCHHCHHC3HCHHHCHHCHHCHHHCHHCHHHCHHHCHHHCHHHCHHHHC3HC3HSiCHHCHHCHHClHHH/rB:;s2;s2;;s2;s1s5;s5;s8;s5;s10;s4;s12;s12;s12;s1;s16;s16;s1;s19;s19;s1;s22;s22;s3;s25;s25;s10;s28;s3;s30;s30;s30;s6;s34;s34;s4s34;s37;s37;s6;s40;s40;s40;s6s25;s44;s44;s3;s47;s47;s47;s4;s51;s51;s51;s16;s55;s55;s55;s22;s59;s59;s59;s19;s63;s63;s63;s7;s8;s68;s28s68;s70;;s7;s73;s73;;s73;s72s76;s76;s79;s76;s81;s75;s83;s83;s83;s72;s87;s87;s72;s90;s90;s72;s93;s93;s74;s96;s96;s81;s99;s74;s101;s101;s101;s77;s105;s105;s75s105;s108;s108;s77;s111;s111;s111;s77s96;s115;s115;s74;s118;s118;s118;s75;s122;s122;s122;s87;s126;s126;s126;s93;s130;s130;s130;s90;s134;s134;s134;s78;s79;s139;s99s139;s141;;s143;s144;s144;s143;s147;s147;s143;s150;s150;s143;s150;s144;s147;/rC:-1.9101,-2.8457,-1.7307;4.0783,-.503,-.1612;3.1524,-1.8098,1.6843;6.4966,-.1216,.3535;-1.5593,-1.8445,.993;5.1501,-2.7211,-.4455;-1.7018,-1.613,-.4066;-1.4305,-.766,1.9208;-1.3869,.2467,1.5218;-1.5626,-3.1418,1.5924;-1.6523,-4.0156,.9509;7.0136,.569,-.825;6.7483,.0257,-1.7349;8.1107,.6891,-.7881;6.5546,1.5584,-.8933;-1.7553,-1.9325,-3.3891;-2.4208,-1.0589,-3.3636;-.7423,-1.5133,-3.4567;-3.5887,-3.7602,-1.7048;-3.5478,-4.5788,-2.4363;-3.6859,-4.2461,-.7234;-.6618,-4.2977,-1.7192;-1.1017,-5.1391,-1.1667;-.5397,-4.6601,-2.7489;3.3376,-3.178,1.1964;2.6637,-3.316,.3489;3.0326,-3.9148,1.9612;-1.4403,-3.3254,2.9606;-1.4391,-4.339,3.3557;3.7377,-1.6307,3.0082;4.8183,-1.8014,2.9827;3.2945,-2.3156,3.7518;3.5728,-.6052,3.349;6.5906,-2.4799,-.5128;6.8211,-2.1344,-1.5257;7.1656,-3.4126,-.3673;7.0869,-1.4528,.5017;6.8606,-1.7987,1.5154;8.1893,-1.4037,.432;4.6848,-3.3942,-1.6557;3.6051,-3.5526,-1.6061;5.1737,-4.3737,-1.7989;4.883,-2.7649,-2.5261;4.7631,-3.4819,.7491;5.4575,-3.254,1.561;4.8553,-4.5657,.5642;1.7216,-1.4842,1.7189;1.582,-.4632,2.0786;1.1511,-2.1611,2.3733;1.2976,-1.5397,.713;6.7577,.6698,1.5523;6.3466,1.6736,1.4295;7.8372,.7594,1.7661;6.2657,.2102,2.4145;-2.0597,-2.7739,-4.6333;-1.9509,-2.1943,-5.5563;-3.0824,-3.1674,-4.6115;-1.3874,-3.6357,-4.7093;.6989,-3.9563,-1.1116;1.1583,-3.0937,-1.6085;1.405,-4.7957,-1.1721;.5796,-3.6889,-.0569;-4.8193,-2.8948,-1.9794;-5.7537,-3.4692,-1.9609;-4.7516,-2.4141,-2.9624;-4.9235,-2.0926,-1.2396;-1.4648,-.5916,-.7203;-1.3133,-.9592,3.2895;-1.1886,-.0905,3.9338;-1.3199,-2.2424,3.8397;-1.2205,-2.3964,4.9087;1.7935,2.6597,1.1355;-3.8359,-.4755,.3356;-5.4869,-1.5263,1.7384;-5.2342,.9732,-1.1289;2.0637,1.0931,-1.2545;-4.5845,1.4168,1.784;1.1666,1.7392,-.3415;1.7793,-.1988,-1.8024;.8643,-.6993,-1.4904;3.2887,1.6742,-1.7025;3.5764,2.6504,-1.3228;-4.0648,1.5003,-1.8347;-3.2977,1.8205,-1.1266;-4.2993,2.3623,-2.4791;-3.6287,.7088,-2.4501;3.4825,1.9767,1.7247;3.3765,.8889,1.8262;4.2318,2.1419,.9389;.5779,2.3376,2.5774;-.3683,1.9984,2.1456;.9569,1.4744,3.1427;2.0773,4.5426,1.0123;1.1932,5.024,.5785;2.138,4.9195,2.0421;-5.4542,-.6438,2.9063;-4.4701,-.7621,3.3745;-6.2094,-.9515,3.6539;4.1118,1.052,-2.6369;5.0145,1.5616,-2.9641;-6.8104,-1.6117,1.1357;-7.131,-.6383,.7581;-7.5705,-1.9793,1.8484;-6.7747,-2.2964,.2844;-5.0428,2.4787,.8841;-4.1556,2.9972,.5122;-5.6376,3.2366,1.4258;-5.8769,1.9921,-.2993;-6.8243,1.5723,.0575;-6.141,2.8812,-.9012;-3.5474,1.9273,2.6793;-3.1797,1.1233,3.3197;-3.9223,2.7466,3.3174;-2.7018,2.3039,2.0998;-5.679,.8283,2.5662;-6.6145,.9344,2.0128;-5.822,1.3858,3.507;-5.008,-2.8603,2.0921;-4.9511,-3.4763,1.1896;-5.6735,-3.3606,2.8178;-4.0038,-2.7946,2.5152;-6.1959,.4458,-2.0908;-5.7134,-.3069,-2.7173;-6.6023,1.2342,-2.7477;-7.0279,-.0331,-1.5656;3.9757,2.56,3.0529;4.9335,2.1322,3.3736;3.2536,2.3734,3.8555;4.1096,3.6449,2.9861;3.3301,4.9982,.2532;4.2378,4.5343,.6571;3.4669,6.0833,.316;3.2735,4.7461,-.8094;.3006,3.4961,3.5415;-.3995,3.2053,4.3334;-.1354,4.3536,3.0174;1.2158,3.8498,4.0288;.3617,1.0609,-.0363;2.6103,-.812,-2.7279;2.3297,-1.7857,-3.123;3.7964,-.2026,-3.1608;4.4306,-.6745,-3.9043;-.5217,3.2045,-1.8447;-.7604,1.6053,-2.8046;-.9944,.7696,-2.141;.1666,1.3469,-3.3242;.9391,4.2712,-2.3461;.805,4.5899,-3.3832;1.8804,3.7272,-2.2625;-1.3778,3.3731,-.1637;-1.5552,2.3744,.2484;-.7556,3.9151,.5524;-2.0536,4.4456,-2.9505;-2.3267,3.906,-.2609;-1.5554,1.7018,-3.5473;.9887,5.173,-1.7288;/R:/0/N:55,59,63,83,122,101,118,111,16,22,19,70,28,68,10,8,108,96,105,115,5,7,75,74,77,73,1;126,130,134,87,93,90,141,99,139,81,79,78,76,72;12,51,30,47,40,37,25,34,44,4,3,6,2;144,147,150,153,143/E:(1,2,3)(4,5,6,7)(9,10,11)(13,14)(15,16)(17,18)(19,20)(23,24);(1,2,3)(4,5,6)(8,9)(10,11);(1,2,3,4)(6,7)(8,9)(10,11);(1,2,3)/CRV:12.3,13.3,14.3,15.3,16.3,21.3,23.4,24.4,25.4,26.4;7.3,8.3,9.3,10.3,11.3,12.3,13.3;10.4,11.4,12.4,13.3;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0513081 0.0294381 0.0262914</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 1127 1109 1112 1112 1127 MxSgAt= 156 MxSgA2= 156.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 1363 RedAO= T EigKep= 4.11D-04 NBF= 1363</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1363 1.00D-06 EigRej= -1.00D+00 NBFU= 1363</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 1166 1165 1165 1166 1166 MxSgAt= 156 MxSgA2= 156.</array>
                     </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="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=   156.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process    157 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=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=111111</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">48897 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=    8589934592 using IRadAn=       1.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solving linear equations simultaneously, MaxMat=      96.</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=      96 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFCou: FMM=T IPFlag=           0 FMFlag=      100000 FMFlg1=        2001</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NMat0=   96 NMatS0=     96 NMatT0=    0 NMatD0=   96 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FMM levels:  10  Number of levels for PrismC:   9</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   471 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     0.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">468 vectors produced by pass  0 Test12= 2.79D-13 1.00D-09 XBig12= 9.35D-02 9.01D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    96 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">468 vectors produced by pass  1 Test12= 2.79D-13 1.00D-09 XBig12= 1.01D-02 2.39D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">468 vectors produced by pass  2 Test12= 2.79D-13 1.00D-09 XBig12= 3.28D-04 2.60D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">465 vectors produced by pass  3 Test12= 2.79D-13 1.00D-09 XBig12= 2.97D-06 1.49D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">465 vectors produced by pass  4 Test12= 2.79D-13 1.00D-09 XBig12= 1.83D-08 1.50D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">465 vectors produced by pass  5 Test12= 2.79D-13 1.00D-09 XBig12= 9.99D-11 1.04D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">299 vectors produced by pass  6 Test12= 2.79D-13 1.00D-09 XBig12= 4.81D-13 4.46D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">9 vectors produced by pass  7 Test12= 2.79D-13 1.00D-09 XBig12= 2.30D-15 2.30D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 4.44D-16</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  3107 with   471 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.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.84148934e+00 -2.66572185e+00 2.15552087e+00</array>
               </module>
               <module cmlx:templateRef="l716.polarizability">
                  <array cmlx:templateRef="polariz"
                         dataType="xsd:double"
                         dictRef="cc:polarizability"
                         size="6">0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="156">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="156">14 11 7 7 6 7 6 6 1 6 1 6 1 1 1 6 1 1 6 1 1 6 1 1 6 1 1 6 1 6 1 1 1 6 1 1 6 1 1 6 1 1 1 6 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 1 6 1 6 1 14 11 7 7 6 7 6 6 1 6 1 6 1 1 1 6 1 1 6 1 1 6 1 1 6 1 1 6 1 6 1 1 1 6 1 1 6 1 1 6 1 1 1 6 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 1 6 1 6 1 14 6 1 1 6 1 1 6 1 1 17 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000026264 0.000071937 -0.000121724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000148783 0.001062372 0.000109239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000065766 0.000211506 -0.000160473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000036315 0.000006956 0.000016007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000038039 -0.000083185 -0.000257331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000022695 -0.000001460 -0.000023833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000048522 -0.000042317 0.000149178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000075090 0.000558366 0.000200066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000569186 0.000647138 -0.000473007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000010326 -0.000037130 0.000159232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002353 0.000027300 -0.000028998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000029567 -0.000161849 0.000006895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000026109 0.000048944 -0.000012223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000035852 -0.000017535 0.000024355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000013535 -0.000251108 -0.000017743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000033536 -0.000037268 0.000085315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000020418 0.000006522 0.000008039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000010306 -0.000014489 -0.000014722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000017404 -0.000046635 0.000026882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000012992 0.000012988 -0.000007585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000605 0.000002100 -0.000008899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000013086 0.000010126 0.000012945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000007003 -0.000010641 0.000001601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002222 -0.000013172 -0.000001866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000042723 -0.000048546 -0.000091225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001554 0.000044409 -0.000021687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006994 0.000013178 0.000063119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000022203 0.000095207 -0.000084154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000008266 -0.000025976 -0.000018954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000150639 -0.000443900 -0.000073203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000012681 0.000055973 -0.000025881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000023086 0.000016008 -0.000014586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000543629 0.000243633 -0.000427491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000079393 0.000008723 0.000032587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007186 -0.000006232 -0.000029583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000027441 -0.000005138 -0.000006213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000137026 0.000015684 0.000020580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001399 -0.000016058 -0.000016725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000013455 -0.000016094 -0.000016422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000085869 0.000036083 0.000115877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000056653 -0.000003493 -0.000009754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005454 0.000000212 -0.000016851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000026469 -0.000023467 -0.000054323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000077380 -0.000056298 -0.000009159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000023486 -0.000004442 0.000003578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001245 0.000025588 -0.000000825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000083334 0.000210605 -0.000024935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000183512 0.000430584 -0.000219442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000012502 -0.000044882 0.000004708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000020000 0.000010748 0.000031878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000379739 -0.000353424 0.000409863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000573054 0.000657429 0.000801108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000008196 0.000163467 -0.000085095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000093492 0.000202802 -0.000095469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000063320 0.000025002 -0.000050749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000010662 0.000007669 0.000021864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000028193 -0.000000330 0.000013768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000012926 -0.000003116 -0.000001148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000050118 0.000077728 0.000028716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000009559 -0.000024155 -0.000013906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000034641 -0.000047787 -0.000002805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000502 -0.000003618 -0.000007210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000071293 -0.000000336 0.000032628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000032780 0.000017175 -0.000002156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000586 -0.000002871 0.000000311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000010933 -0.000005345 -0.000006033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000053559 0.000021685 0.000006291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000062534 0.000166317 0.000238574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000167030 0.000130381 -0.000125417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000138 -0.000096117 -0.000147328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000010690 -0.000009968 -0.000008674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004345177 0.001544492 -0.018794722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000101172 -0.000093801 -0.000071032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000052475 -0.000026643 -0.000050981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000042840 0.000052097 0.000006262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001990556 0.003585194 -0.000171508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000115488 0.000027063 0.000076478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009096991 -0.013576770 0.025558935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000360088 -0.000830586 -0.000421911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000097324 0.000081310 0.000083310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000743180 -0.000198082 0.000387279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000574565 0.001136637 -0.000056635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000057768 -0.000033923 -0.000013575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005281 -0.000026712 -0.000015761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000011088 0.000017570 0.000034204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003041 0.000015157 -0.000019689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006137605 0.002378426 0.002719342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000254735 0.005829779 0.003123923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001847264 -0.006039876 -0.004027952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000881278 0.005906021 -0.003006326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007793350 -0.005540248 0.002230572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003714708 0.002591084 0.003252628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005901769 -0.000201145 -0.002550503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007692674 -0.000603051 -0.001243408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006572844 -0.005227051 0.002239732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000037561 0.000018165 0.000066858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000055915 -0.000021975 0.000004542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000030391 -0.000006513 -0.000033447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000019096 0.000223285 -0.000168886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000020893 -0.000043897 0.000043385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000055582 0.000027783 0.000033797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005589 -0.000013847 0.000014117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000833 -0.000011333 -0.000001961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004935 0.000000550 -0.000011549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000059681 0.000045880 0.000000342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003686 0.000001460 0.000028000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000017534 -0.000012200 0.000012853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001561 -0.000031245 0.000046625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000015250 0.000010844 -0.000000643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003531 0.000001726 -0.000012552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000049626 -0.000000831 -0.000205928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000168766 -0.000075954 -0.000000470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000045520 -0.000013862 0.000006461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000246123 -0.000102458 0.000102662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000024055 -0.000051489 -0.000076669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000023591 0.000049312 -0.000014676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000014764 -0.000000210 0.000022221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000017861 0.000045270 0.000004247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009792 0.000001461 -0.000008790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000018968 -0.000003955 -0.000011285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000014252 -0.000005712 0.000010495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000039191 0.000055435 0.000030761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000012986 -0.000012223 0.000000998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000013506 -0.000027362 -0.000013952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005111 -0.000014013 -0.000008469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007603416 -0.002421228 -0.005499914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004480423 0.003024815 -0.002022993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002889752 0.007600646 0.004274139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000064355 -0.009029647 -0.002911800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003403725 0.011199689 0.000050171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006790291 0.002212822 0.002449159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004494443 -0.008280046 0.002395665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002548254 -0.000678239 -0.003108668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007675758 0.001008759 -0.010717175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005436488 0.006414111 0.003893062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005509954 -0.006406576 -0.004062601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006737717 0.001333294 0.001882873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001151755 0.001471153 0.000398521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000019753 0.000142930 -0.000674906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000047823 0.000008057 0.000032093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000228082 -0.000163291 0.000238287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000021124 0.000018681 0.000065387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000916218 -0.001228290 0.001791758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000303900 0.000170516 0.000095938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000089825 0.000093116 -0.000019246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000014414 0.000012941 -0.000075041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001667990 -0.001047747 0.001371480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000108519 -0.000218107 0.000011794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001648329 -0.000615274 0.001236803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000470603 0.000364484 -0.000266023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000260912 0.000012310 0.000024282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000041904 0.001036385 -0.000767023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000077437 0.000077863 -0.000206326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000099163 0.000105515 0.000011022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000017233 -0.000050397 0.000113497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001730 -0.000352434 0.001078637</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.025558935</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.002468816</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /home/support/apps/rhel8/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-3830.80603646432</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3830.80603872373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002259409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3830.80603886401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000140286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3830.80603886870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3830.80603887086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3830.80603887055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000311</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">-3830.80603887</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">6</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.810304515084e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.318677439670e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.344782906867e+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=  8589934592 LenX=  8585825583 LenY=  8583802077</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="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /home/support/apps/rhel8/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1630144.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-03-29T17:42:23.000</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="59">1 2 3 4 5 6 7 8 10 12 16 19 22 25 28 30 34 37 40 44 47 51 55 59 63 68 70 72 73 74 75 76 77 78 79 81 83 87 90 93 96 99 101 105 108 111 115 118 122 126 130 134 139 141 143 144 147 150 153</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">Si Na N N C N C C C C C C C C C C C C C C C C C C C C C Si Na N N C N C C C C C C C C C C C C C C C C C C C C C Si C C C Cl</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">0.727779 0.551281 -0.712045 -0.637752 0.126610 -0.687435 -0.425298 -0.115164 -0.094418 0.241584 -0.178085 -0.202451 -0.225418 0.231795 -0.028091 0.228991 0.215659 0.203025 0.249189 0.198669 0.290170 0.234359 -0.024656 -0.014090 -0.013604 -0.012805 -0.080234 0.762259 0.480654 -0.672990 -0.630882 0.134265 -0.673483 -0.432204 -0.063363 -0.089843 0.272685 -0.205236 -0.205288 -0.197067 0.231972 -0.009077 0.228100 0.216774 0.204008 0.244407 0.199890 0.255743 0.228305 -0.016200 -0.029789 -0.037400 0.011560 -0.075162 0.813411 -0.134654 -0.141045 -0.168472 -0.549440</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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0.31111 0.31200 0.31295 0.31678 0.31915 0.31993 0.32084 0.32241 0.32527 0.32661 0.32912 0.33221 0.33249 0.33339 0.33612 0.33899 0.34159 0.34312 0.34347 0.34467 0.34697 0.34752 0.35251 0.35295 0.35658 0.35750 0.35982 0.36312 0.36434 0.36453 0.36567 0.36894 0.37178 0.37410 0.37516 0.37887 0.38016 0.38216 0.38366 0.38730 0.38879 0.39063 0.39343 0.39563 0.39699 0.40297 0.40375 0.40534 0.40772 0.40982 0.41158 0.41192 0.41906 0.42060 0.42640 0.42737 0.43034 0.43405 0.43802 0.44096 0.44403 0.44520 0.44990 0.45144 0.45340 0.45511 0.45881 0.46392 0.46629 0.47053 0.47384 0.47745 0.47901 0.48050 0.48896 0.49939 0.50452 0.51151 0.51407 0.51890 0.52485 0.53086 0.53212 0.53507 0.54292 0.55038 0.55176 0.55627 0.55957 0.56443 0.56819 0.57189 0.57386 0.57764 0.58315 0.58940 0.59303 0.59725 0.60064 0.60211 0.60467 0.61914 0.62303 0.62738 0.63455 0.63719 0.64185 0.64247 0.64826 0.65005 0.65313 0.65582 0.65921 0.66314 0.66559 0.66799 0.66868 0.67408 0.67608 0.67746 0.67994 0.68164 0.68457 0.68656 0.68978 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0.99999 1.00061 1.00196 1.00375 1.00473 1.00768 1.00862 1.01015 1.01448 1.01521 1.01799 1.02061 1.02145 1.02178 1.02411 1.02468 1.02610 1.03042 1.03164 1.03362 1.03485 1.03735 1.04101 1.04249 1.04348 1.04640 1.04707 1.04922 1.04979 1.05107 1.05282 1.05636 1.05814 1.06051 1.06245 1.06514 1.06681 1.06807 1.06905 1.07042 1.07286 1.07519 1.07923 1.08045 1.08223 1.08296 1.08624 1.08753 1.08967 1.09431 1.09703 1.09730 1.09939 1.10326 1.10408 1.10604 1.10708 1.11117 1.11338 1.11553 1.11942 1.11992 1.12089 1.12466 1.12817 1.12939 1.13164 1.13601 1.13765 1.13791 1.13955 1.14158 1.14498 1.14758 1.14957 1.15101 1.15468 1.15805 1.15954 1.15980 1.16455 1.16657 1.17051 1.17315 1.17445 1.17989 1.18285 1.18298 1.18496 1.18916 1.19537 1.19861 1.20081 1.20745 1.20882 1.21293 1.21837 1.22049 1.22185 1.22290 1.23153 1.23297 1.23429 1.24051 1.24248 1.24609 1.25223 1.25556 1.25643 1.26454 1.26933 1.27038 1.27422 1.28002 1.28402 1.28497 1.28763 1.29371 1.29440 1.30526 1.30738 1.30873 1.31537 1.32355 1.32978 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1.90790 1.91412 1.92000 1.92044 1.92453 1.92842 1.93215 1.93498 1.94595 1.94703 1.95069 1.95865 1.96053 1.97052 1.97591 1.98096 1.98483 1.98939 1.99105 1.99632 1.99927 2.00393 2.01002 2.01152 2.01296 2.01540 2.01776 2.01922 2.01990 2.02257 2.02369 2.02617 2.02994 2.03151 2.03309 2.03396 2.03636 2.04137 2.04523 2.04643 2.05000 2.05682 2.05745 2.05985 2.06014 2.06337 2.06491 2.06742 2.07005 2.07478 2.07816 2.08012 2.08138 2.08284 2.08691 2.08779 2.08944 2.09492 2.09820 2.10040 2.10303 2.10417 2.10837 2.10885 2.11042 2.11271 2.11531 2.11572 2.12187 2.12405 2.12773 2.12862 2.13028 2.13462 2.13614 2.13921 2.14172 2.14272 2.14596 2.14850 2.15040 2.15366 2.15489 2.15665 2.16024 2.16142 2.16679 2.16766 2.16867 2.16991 2.17190 2.17528 2.17693 2.17775 2.17979 2.18280 2.18371 2.18414 2.18686 2.18977 2.19063 2.19299 2.19442 2.19484 2.19765 2.19864 2.20023 2.20099 2.20301 2.20357 2.20610 2.20977 2.21090 2.21277 2.21375 2.21861 2.22263 2.22394 2.22619 2.22853 2.23109 2.23174 2.23327 2.23518 2.23831 2.24226 2.24358 2.24768 2.24957 2.24974 2.25169 2.25425 2.25625 2.25932 2.25980 2.26161 2.26424 2.26552 2.26880 2.26978 2.27443 2.27666 2.27924 2.28165 2.28266 2.28450 2.28855 2.29063 2.29304 2.29466 2.30017 2.30374 2.30627 2.30660 2.31310 2.31352 2.31501 2.31850 2.32049 2.32400 2.32664 2.33402 2.33505 2.34113 2.34427 2.34926 2.35071 2.35415 2.35854 2.36145 2.36332 2.36538 2.36849 2.37283 2.37821 2.38241 2.39325 2.39666 2.39970 2.40310 2.40730 2.40796 2.41632 2.41735 2.42508 2.42793 2.43932 2.44085 2.44984 2.45149 2.45846 2.46032 2.46364 2.46455 2.46928 2.47077 2.47363 2.48016 2.48295 2.48495 2.48932 2.49383 2.49689 2.50284 2.50405 2.50461 2.50617 2.50867 2.51177 2.51389 2.51524 2.51729 2.51879 2.52184 2.52524 2.52536 2.53011 2.53189 2.53840 2.53888 2.54198 2.54423 2.54592 2.54907 2.55333 2.55652 2.55859 2.56078 2.56755 2.56981 2.57273 2.57651 2.58312 2.58643 2.58919 2.59287 2.59520 2.59897 2.60065 2.60968 2.61089 2.61794 2.63033 2.63442 2.63713 2.63923 2.64953 2.65383 2.66075 2.66569 2.66662 2.66790 2.67184 2.67699 2.68040 2.68544 2.68971 2.69083 2.69700 2.69964 2.70211 2.70408 2.70567 2.70690 2.71093 2.71513 2.71817 2.72083 2.72429 2.72854 2.73147 2.73235 2.73494 2.74054 2.74332 2.74603 2.74773 2.74923 2.75171 2.75687 2.75757 2.75918 2.76489 2.76781 2.77021 2.77375 2.77489 2.77687 2.77900 2.78086 2.78432 2.78463 2.78813 2.79050 2.79350 2.80009 2.80151 2.80418 2.80724 2.81189 2.81389 2.81729 2.81982 2.82146 2.82359 2.82711 2.82823 2.83207 2.83632 2.83963 2.84724 2.85101 2.85359 2.85379 2.85683 2.86061 2.86163 2.86768 2.87032 2.87156 2.87378 2.87683 2.88525 2.88620 2.88717 2.88954 2.89272 2.90009 2.90239 2.90617 2.90854 2.91639 2.92402 2.92641 2.92895 2.93448 2.94032 2.94226 2.94941 2.95245 2.95317 2.95834 2.96048 2.96174 2.96506 2.96790 2.97218 2.97569 2.97705 2.98203 2.98232 2.98397 2.98667 2.98710 2.98893 2.99017 2.99234 2.99532 2.99556 2.99617 2.99937 3.00062 3.00447 3.00705 3.00721 3.00864 3.00966 3.01246 3.01386 3.01576 3.01852 3.02166 3.02690 3.02836 3.03422 3.03689 3.04163 3.04179 3.04440 3.05672 3.05818 3.06733 3.07935 3.08423 3.08759 3.09410 3.09997 3.11063 3.11278 3.11546 3.13438 3.13774 3.13954 3.17230 3.18896 3.19002 3.20294 3.30487 3.31658 3.32320 3.32500 3.32815 3.33982 3.34539 3.34949 3.35253 3.35601 3.36515 3.36556 3.36711 3.36831 3.37070 3.37216 3.37642 3.37811 3.38763 3.39483 3.39561 3.39677 3.41004 3.41266 3.41948 3.42673 3.42811 3.43192 3.43608 3.43665 3.43999 3.44230 3.44623 3.45854 3.45927 3.46248 3.46803 3.47039 3.47531 3.47860 3.48867 3.49273 3.50616 3.51024 3.51091 3.51344 3.52148 3.52375 3.52566 3.53013 3.53113 3.53266 3.53485 3.54194 3.54266 3.54659 3.54751 3.55447 3.56263 3.56444 3.56685 3.56938 3.57439 3.58162 3.58448 3.58686 3.58886 3.59093 3.59255 3.59795 3.59986 3.60378 3.60759 3.60852 3.61293 3.61955 3.62171 3.62262 3.63130 3.63390 3.63718 3.64288 3.64723 3.65251 3.65745 3.66120 3.66965 3.67310 3.67633 3.68152 3.68255 3.68815 3.69079 3.69615 3.70276 3.71258 3.71653 3.72928 3.74228 4.02549 4.04088</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="156">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="156">Si Na N N C N C C H C H C H H H C H H C H H C H H C H H C H C H H H C H H C H H C H H H C H H C H H H C H H H C H H H C H H H C H H H H C H C H Si Na N N C N C C H C H C H H H C H H C H H C H H C H H C H C H H H C H H C H H C H H H C H H C H H H C H H H C H H H C H H H C H H H H C H C H Si C H H C H H C H H Cl H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="156">0.731593 0.538900 -0.711757 -0.647929 0.125283 -0.653358 -0.500550 -0.178770 0.064652 -0.182609 0.091856 -0.203579 0.149763 0.139661 0.156231 -0.422645 0.117069 0.125996 -0.431116 0.115177 0.116144 -0.442140 0.107962 0.110199 -0.047966 0.141617 0.139770 -0.133738 0.101345 -0.183743 0.112815 0.145336 0.148288 -0.072136 0.142122 0.141006 -0.058911 0.123662 0.137650 -0.191884 0.151770 0.138096 0.146559 -0.061224 0.121185 0.139469 -0.170328 0.140579 0.166475 0.160502 -0.195116 0.149827 0.143567 0.140310 -0.359751 0.114472 0.110135 0.111505 -0.352951 0.106570 0.096999 0.135495 -0.360421 0.118491 0.122805 0.105111 0.075468 -0.115512 0.101709 -0.176193 0.094950 0.788871 0.469641 -0.671504 -0.629172 0.129077 -0.665889 -0.519517 -0.181692 0.116757 -0.188445 0.097643 -0.187794 0.124537 0.185833 0.150147 -0.426523 0.092625 0.102799 -0.423893 0.098704 0.111002 -0.429579 0.118379 0.109365 -0.062171 0.164325 0.129171 -0.124561 0.115977 -0.174791 0.118281 0.136359 0.149587 -0.076375 0.148756 0.141665 -0.055359 0.111793 0.147007 -0.185324 0.151457 0.137358 0.139652 -0.063163 0.125431 0.136694 -0.200082 0.146435 0.133374 0.178382 -0.193517 0.148329 0.146749 0.126310 -0.361289 0.099702 0.122326 0.122953 -0.364768 0.104168 0.114805 0.122581 -0.360192 0.106865 0.117931 0.112268 0.081958 -0.113225 0.118164 -0.182932 0.111797 0.819221 -0.568555 0.121653 0.151670 -0.561685 0.158870 0.124361 -0.564332 0.101710 0.137676 -0.543943 0.154836 0.152393 0.132069</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">691.089 -12.226 736.846 -15.104 19.954 755.019</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.92262525e+00 -2.60811711e+00 2.55149490e+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">4.8868 -6.6292 6.4853</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.4826</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-305.9144 -437.7054 -421.9074</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.7731 -14.2786 21.5518</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">82.5946 -49.1963 -33.3983 -10.7731 -14.2786 21.5518</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">103.0951 -191.4405 84.5301 104.8270 -75.7725 54.8690 32.0822 -78.4201 125.3954 -49.1006</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-31824.4229 -17839.1456 -11722.9516 -563.8067 -262.8757 30.8444 412.4269 -169.7722 179.1086 -8692.2624 -7718.2454 -5137.7993 54.0401 -307.5874 5.5667</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="1112">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
               <property dictRef="cc:virtualorbs">
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                  <bond atomRefs2="a134 a137" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">814.2321400000006</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1/2C13H21Si.2C9H23N3.C3H9ClSi.2Na/c2*1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;2*1-10(2)6-8-12(5)9-7-11(3)4;1-5(2,3)4;;/h2*7-12H,4-6H2,1-3H3;2*6-9H2,1-5H3;1-3H3;;/rC22H44N3NaSi.C13H21Si.C9H23N3Na.C3H9ClSi/c1-9-27(10-2,11-3)22(21-15-13-12-14-16-21)26-23(4,5)17-19-25(26,8)20-18-24(26,6)7;1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;1-10(2)6-8-12(5)9-7-11(3,4)13(10)12;1-5(2,3)4/h12-16,22H,9-11,17-20H2,1-8H3;7-12H,4-6H2,1-3H3;6-9H2,1-5H3;1-3H3">
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            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
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                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-CALLAN-N17</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ANMCGINL</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">*** conf search ***</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">462</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C47H97ClN6Na2Si3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
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               </parameter>
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               </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/ChkBas</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
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               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
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                      id="mol.l202.orient"
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                        inline="InChI=1/2C13H21Si.2C9H23N3.C3H9ClSi.2Na/c2*1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;2*1-10(2)6-8-12(5)9-7-11(3)4;1-5(2,3)4;;/h2*7-12H,4-6H2,1-3H3;2*6-9H2,1-5H3;1-3H3;;/rC22H44N3NaSi.C13H21Si.C9H23N3Na.C3H9ClSi/c1-9-27(10-2,11-3)22(21-15-13-12-14-16-21)26-23(4,5)17-19-25(26,8)20-18-24(26,6)7;1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;1-10(2)6-8-12(5)9-7-11(3,4)13(10)12;1-5(2,3)4/h12-16,22H,9-11,17-20H2,1-8H3;7-12H,4-6H2,1-3H3;6-9H2,1-5H3;1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:55,59,63,16,22,19,70,28,68,10,8,7,5,1;126,130,134,87,93,90,141,99,139,81,79,78,76,72;12,51,30,47,40,37,25,34,44,4,3,6;83,122,101,118,111,108,96,105,115,75,74,77;144,147,150,153,143;2;73/E:2*(1,2,3)(4,5,6)(8,9)(10,11);2*(1,2,3,4)(6,7)(8,9)(10,11);(1,2,3);;/CRV:2*7.3,8.3,9.3,10.3,11.3,12.3,13.3;;;;;/rA:156nSiNa3N4N4C3N4CC3HC3HCHHHCHHCHHCHHCHHC3HCHHHCHHCHHCHHHCHHCHHHCHHHCHHHCHHHCHHHHC3HC3HSiNa4N4N4C3N4C3C3HC3HCHHHCHHCHHCHHCHHC3HCHHHCHHCHHCHHHCHHCHHHCHHHCHHHCHHHCHHHHC3HC3HSiCHHCHHCHHClHHH/rB:;s2;s2;;s2;s1s5;s5;s8;s5;s10;s4;s12;s12;s12;s1;s16;s16;s1;s19;s19;s1;s22;s22;s3;s25;s25;s10;s28;s3;s30;s30;s30;s6;s34;s34;s4s34;s37;s37;s6;s40;s40;s40;s6s25;s44;s44;s3;s47;s47;s47;s4;s51;s51;s51;s16;s55;s55;s55;s22;s59;s59;s59;s19;s63;s63;s63;s7;s8;s68;s28s68;s70;;s7;s73;s73;;s73;s72s76;s76;s79;s76;s81;s75;s83;s83;s83;s72;s87;s87;s72;s90;s90;s72;s93;s93;s74;s96;s96;s81;s99;s74;s101;s101;s101;s77;s105;s105;s75s105;s108;s108;s77;s111;s111;s111;s77s96;s115;s115;s74;s118;s118;s118;s75;s122;s122;s122;s87;s126;s126;s126;s93;s130;s130;s130;s90;s134;s134;s134;s78;s79;s139;s99s139;s141;;s143;s144;s144;s143;s147;s147;s143;s150;s150;s143;s150;s144;s147;/rC:-1.9101,-2.8457,-1.7307;4.0783,-.503,-.1612;3.1524,-1.8098,1.6843;6.4966,-.1216,.3535;-1.5593,-1.8445,.993;5.1501,-2.7211,-.4455;-1.7018,-1.613,-.4066;-1.4305,-.766,1.9208;-1.3869,.2467,1.5218;-1.5626,-3.1418,1.5924;-1.6523,-4.0156,.9509;7.0136,.569,-.825;6.7483,.0257,-1.7349;8.1107,.6891,-.7881;6.5546,1.5584,-.8933;-1.7553,-1.9325,-3.3891;-2.4208,-1.0589,-3.3636;-.7423,-1.5133,-3.4567;-3.5887,-3.7602,-1.7048;-3.5478,-4.5788,-2.4363;-3.6859,-4.2461,-.7234;-.6618,-4.2977,-1.7192;-1.1017,-5.1391,-1.1667;-.5397,-4.6601,-2.7489;3.3376,-3.178,1.1964;2.6637,-3.316,.3489;3.0326,-3.9148,1.9612;-1.4403,-3.3254,2.9606;-1.4391,-4.339,3.3557;3.7377,-1.6307,3.0082;4.8183,-1.8014,2.9827;3.2945,-2.3156,3.7518;3.5728,-.6052,3.349;6.5906,-2.4799,-.5128;6.8211,-2.1344,-1.5257;7.1656,-3.4126,-.3673;7.0869,-1.4528,.5017;6.8606,-1.7987,1.5154;8.1893,-1.4037,.432;4.6848,-3.3942,-1.6557;3.6051,-3.5526,-1.6061;5.1737,-4.3737,-1.7989;4.883,-2.7649,-2.5261;4.7631,-3.4819,.7491;5.4575,-3.254,1.561;4.8553,-4.5657,.5642;1.7216,-1.4842,1.7189;1.582,-.4632,2.0786;1.1511,-2.1611,2.3733;1.2976,-1.5397,.713;6.7577,.6698,1.5523;6.3466,1.6736,1.4295;7.8372,.7594,1.7661;6.2657,.2102,2.4145;-2.0597,-2.7739,-4.6333;-1.9509,-2.1943,-5.5563;-3.0824,-3.1674,-4.6115;-1.3874,-3.6357,-4.7093;.6989,-3.9563,-1.1116;1.1583,-3.0937,-1.6085;1.405,-4.7957,-1.1721;.5796,-3.6889,-.0569;-4.8193,-2.8948,-1.9794;-5.7537,-3.4692,-1.9609;-4.7516,-2.4141,-2.9624;-4.9235,-2.0926,-1.2396;-1.4648,-.5916,-.7203;-1.3133,-.9592,3.2895;-1.1886,-.0905,3.9338;-1.3199,-2.2424,3.8397;-1.2205,-2.3964,4.9087;1.7935,2.6597,1.1355;-3.8359,-.4755,.3356;-5.4869,-1.5263,1.7384;-5.2342,.9732,-1.1289;2.0637,1.0931,-1.2545;-4.5845,1.4168,1.784;1.1666,1.7392,-.3415;1.7793,-.1988,-1.8024;.8643,-.6993,-1.4904;3.2887,1.6742,-1.7025;3.5764,2.6504,-1.3228;-4.0648,1.5003,-1.8347;-3.2977,1.8205,-1.1266;-4.2993,2.3623,-2.4791;-3.6287,.7088,-2.4501;3.4825,1.9767,1.7247;3.3765,.8889,1.8262;4.2318,2.1419,.9389;.5779,2.3376,2.5774;-.3683,1.9984,2.1456;.9569,1.4744,3.1427;2.0773,4.5426,1.0123;1.1932,5.024,.5785;2.138,4.9195,2.0421;-5.4542,-.6438,2.9063;-4.4701,-.7621,3.3745;-6.2094,-.9515,3.6539;4.1118,1.052,-2.6369;5.0145,1.5616,-2.9641;-6.8104,-1.6117,1.1357;-7.131,-.6383,.7581;-7.5705,-1.9793,1.8484;-6.7747,-2.2964,.2844;-5.0428,2.4787,.8841;-4.1556,2.9972,.5122;-5.6376,3.2366,1.4258;-5.8769,1.9921,-.2993;-6.8243,1.5723,.0575;-6.141,2.8812,-.9012;-3.5474,1.9273,2.6793;-3.1797,1.1233,3.3197;-3.9223,2.7466,3.3174;-2.7018,2.3039,2.0998;-5.679,.8283,2.5662;-6.6145,.9344,2.0128;-5.822,1.3858,3.507;-5.008,-2.8603,2.0921;-4.9511,-3.4763,1.1896;-5.6735,-3.3606,2.8178;-4.0038,-2.7946,2.5152;-6.1959,.4458,-2.0908;-5.7134,-.3069,-2.7173;-6.6023,1.2342,-2.7477;-7.0279,-.0331,-1.5656;3.9757,2.56,3.0529;4.9335,2.1322,3.3736;3.2536,2.3734,3.8555;4.1096,3.6449,2.9861;3.3301,4.9982,.2532;4.2378,4.5343,.6571;3.4669,6.0833,.316;3.2735,4.7461,-.8094;.3006,3.4961,3.5415;-.3995,3.2053,4.3334;-.1354,4.3536,3.0174;1.2158,3.8498,4.0288;.3617,1.0609,-.0363;2.6103,-.812,-2.7279;2.3297,-1.7857,-3.123;3.7964,-.2026,-3.1608;4.4306,-.6745,-3.9043;-.5217,3.2045,-1.8447;-.7604,1.6053,-2.8046;-.9944,.7696,-2.141;.1666,1.3469,-3.3242;.9391,4.2712,-2.3461;.805,4.5899,-3.3832;1.8804,3.7272,-2.2625;-1.3778,3.3731,-.1637;-1.5552,2.3744,.2484;-.7556,3.9151,.5524;-2.0536,4.4456,-2.9505;-2.3267,3.906,-.2609;-1.5554,1.7018,-3.5473;.9887,5.173,-1.7288;/R:/0/N:55,59,63,83,122,101,118,111,16,22,19,70,28,68,10,8,108,96,105,115,5,7,75,74,77,73,1;126,130,134,87,93,90,141,99,139,81,79,78,76,72;12,51,30,47,40,37,25,34,44,4,3,6,2;144,147,150,153,143/E:(1,2,3)(4,5,6,7)(9,10,11)(13,14)(15,16)(17,18)(19,20)(23,24);(1,2,3)(4,5,6)(8,9)(10,11);(1,2,3,4)(6,7)(8,9)(10,11);(1,2,3)/CRV:12.3,13.3,14.3,15.3,16.3,21.3,23.4,24.4,25.4,26.4;7.3,8.3,9.3,10.3,11.3,12.3,13.3;10.4,11.4,12.4,13.3;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">*** conf search ***</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="156">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="156">28 23 14 14 12 14 12 12 1 12 1 12 1 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 12 1 1 1 12 1 1 12 1 1 12 1 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 1 12 1 12 1 28 23 14 14 12 14 12 12 1 12 1 12 1 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 12 1 1 1 12 1 1 12 1 1 12 1 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 1 12 1 12 1 28 12 1 1 12 1 1 12 1 1 35 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="156">27.9769284 22.9897697 14.0030740 14.0030740 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 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 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 27.9769284 22.9897697 14.0030740 14.0030740 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 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 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 27.9769284 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 34.9688527 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="156">0 3 2 2 0 2 0 0 1 0 1 0 1 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 0 1 1 1 0 1 1 0 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 0 1 0 1 0 3 2 2 0 2 0 0 1 0 1 0 1 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 0 1 1 1 0 1 1 0 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 0 1 0 1 0 0 1 1 0 1 1 0 1 1 3 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="156">12.2500000 10.0400000 4.5500000 4.5500000 3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 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 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 12.2500000 10.0400000 4.5500000 4.5500000 3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 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 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 12.2500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 14.2400000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /home/support/apps/rhel8/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "ts2_conf18.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="169">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 R162 R163 R164 R165 R166 R167 R168 R169</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="169">1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 10 10 12 12 12 16 16 16 19 19 19 22 22 22 25 25 25 28 28 30 30 30 34 34 34 37 37 40 40 40 44 44 47 47 47 51 51 51 55 55 55 59 59 59 60 63 63 63 67 68 68 70 72 72 72 72 73 73 73 74 74 74 75 75 75 76 76 76 77 77 77 78 78 79 79 81 81 82 83 83 83 84 87 87 87 90 90 90 91 93 93 93 96 96 96 99 99 101 101 101 105 105 105 106 108 108 111 111 111 114 115 115 118 118 118 122 122 122 126 126 126 130 130 130 133 134 134 134 139 139 141 143 143 143 143 144 144 144 147 147 147 150 150 150</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="169">7 16 19 22 3 6 76 79 25 30 47 12 37 51 7 8 10 73 34 40 44 67 73 9 68 11 28 13 14 15 17 18 55 20 21 63 23 24 59 26 27 44 29 70 31 32 33 35 36 37 38 39 41 42 43 45 46 48 49 50 52 53 54 56 57 58 60 61 62 140 64 65 66 145 69 70 71 78 87 90 93 74 75 77 96 101 118 83 108 122 78 79 81 105 111 115 138 143 80 139 82 99 149 84 85 86 151 88 89 126 91 92 134 152 94 95 130 97 98 115 100 141 102 103 104 106 107 108 154 109 110 112 113 114 151 116 117 119 120 121 123 124 125 127 128 129 131 132 133 149 135 136 137 140 141 142 144 147 150 153 145 146 155 148 149 156 151 152 154</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="169">1.821 1.8996 1.9117 1.9149 2.4436 2.4798 2.7931 2.841 1.4644 1.4585 1.4678 1.4605 1.4637 1.46 1.4257 1.4285 1.4291 2.7366 1.4622 1.4609 1.4682 1.0945 2.5296 1.0893 1.3872 1.0877 1.3859 1.0925 1.1043 1.0929 1.0985 1.0984 1.5325 1.0986 1.0994 1.5292 1.0985 1.0984 1.5288 1.0915 1.1048 1.5246 1.0878 1.4001 1.0943 1.1038 1.0932 1.0947 1.1053 1.5267 1.0948 1.1057 1.0924 1.104 1.0922 1.0924 1.1034 1.0915 1.1009 1.093 1.0917 1.1041 1.094 1.0953 1.0961 1.0956 1.0964 1.0986 1.0946 2.3187 1.097 1.0964 1.0962 2.023 1.0888 1.3963 1.0846 1.8498 1.9148 1.9132 1.9081 2.4079 2.4898 2.4979 1.4643 1.4567 1.4608 1.4641 1.4626 1.4589 1.4338 1.4318 1.4278 1.4655 1.462 1.4684 1.0959 2.694 1.0887 1.3868 1.0863 1.392 2.2179 1.0919 1.1014 1.0933 2.2878 1.0976 1.0983 1.5322 1.0941 1.0992 1.5325 2.5224 1.0962 1.0983 1.5341 1.0961 1.1063 1.5275 1.0871 1.3957 1.0922 1.1049 1.0931 1.0929 1.1053 1.5274 2.1836 1.096 1.1056 1.0917 1.1041 1.0921 2.1788 1.092 1.1029 1.0941 1.1045 1.0917 1.0917 1.1038 1.0943 1.0969 1.0957 1.0952 1.0966 1.0954 1.0936 2.2562 1.0962 1.0955 1.0955 1.0876 1.402 1.0852 1.8804 1.877 1.894 2.2604 1.0925 1.0937 1.0922 1.0932 1.0904 1.0939 1.0948 1.0925 1.0926</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="169">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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</array>
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                        <array dataType="xsd:integer" dictRef="g:atom2" size="334">1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 8 8 8 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 28 28 28 30 30 30 30 30 30 34 34 34 34 34 34 37 37 37 37 37 37 40 40 40 40 40 40 44 44 44 44 44 44 47 47 47 47 47 47 51 51 51 51 51 51 55 55 55 55 55 55 59 59 59 59 59 59 60 63 63 63 63 63 63 67 68 68 68 70 70 70 72 72 72 72 72 72 73 73 73 73 73 73 73 73 73 74 74 74 74 74 74 75 75 75 75 75 75 76 76 76 76 76 77 77 77 77 77 77 78 78 78 78 78 78 79 79 79 79 79 81 81 81 82 83 83 83 83 83 83 87 87 87 87 87 87 90 90 90 90 90 90 91 93 93 93 93 93 93 96 96 96 96 96 96 99 99 99 101 101 101 101 101 101 105 105 105 105 105 105 108 108 108 108 108 108 111 111 111 111 111 111 114 115 115 115 115 115 115 118 118 118 118 118 118 122 122 122 122 122 122 126 126 126 126 126 126 130 130 130 130 130 130 133 134 134 134 134 134 134 139 139 139 140 141 141 141 143 143 143 143 143 143 143 143 143 144 144 144 144 144 144 147 147 147 147 147 147 149 149 149 150 150 150 150 150 150 151 151 151 152 154</array>
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                        <array dataType="xsd:double" dictRef="cc:angle" size="334">107.4622 114.4841 115.7435 108.2587 108.4606 102.0994 76.8184 109.1435 100.773 141.0763 112.2888 101.5439 117.8921 105.5737 111.4952 109.7776 110.0357 111.657 110.0529 109.7344 121.6016 123.9794 114.404 81.5673 123.5697 106.4718 111.6818 104.8524 110.587 112.4952 110.5689 127.9742 116.6223 114.9095 114.2828 81.2054 117.8798 122.9092 119.1722 118.8242 122.2846 118.8871 110.5416 112.1 109.2596 108.8533 107.2276 108.7214 108.2217 108.2002 115.3818 104.874 109.5819 110.0436 108.3452 107.5216 115.6883 105.5635 109.3983 109.8309 108.8287 108.4797 114.4084 105.2669 109.1258 110.3243 107.3808 110.9468 113.7132 106.4279 108.9247 109.1605 118.8205 121.6712 119.5083 110.8526 111.9706 109.7297 108.3916 107.611 108.1467 107.5868 111.55 113.6173 106.1772 109.5149 108.1261 114.4231 107.3282 110.8164 109.6066 108.18 106.171 110.1223 112.0367 109.6905 108.36 107.3979 109.1104 112.4483 109.2144 110.5235 109.5554 108.85 106.045 109.8767 112.5048 110.1967 108.2351 107.5292 108.3479 109.7969 112.2001 109.8185 108.381 107.795 108.7355 111.9567 111.4926 111.4912 107.42 107.2603 106.9491 111.6293 112.3034 109.9061 107.8723 106.8685 108.0436 162.0825 112.7143 111.0659 111.6835 107.2958 106.9065 106.8579 151.5895 118.8504 121.0933 120.0366 117.6341 121.1304 121.2294 111.5379 107.6185 119.3359 105.5724 103.9231 108.0155 102.2489 154.1069 119.2746 123.5838 124.2578 139.7844 102.21 77.7183 74.4496 100.74 114.0484 108.3464 112.6838 110.4845 110.149 92.5476 108.5762 123.2083 111.94 109.8022 109.6414 117.3566 74.7272 121.7303 123.5849 114.681 106.6562 114.0172 103.2182 110.1743 112.6041 110.028 121.3735 109.5432 112.7822 110.9776 106.3737 91.8208 117.7363 81.5671 118.1731 122.3656 119.4477 118.9022 122.4095 118.6646 94.9135 110.7321 113.186 109.2271 107.4234 107.2873 108.7945 107.2617 109.1469 114.5118 106.3284 109.1646 110.077 107.7144 107.502 117.5071 104.9308 109.0369 109.4201 98.421 109.8116 106.6403 116.5206 105.3568 109.4116 108.4818 107.1969 110.8607 113.574 107.1093 109.346 108.5474 118.917 121.34 119.7424 110.943 112.1897 109.2228 108.5172 107.3721 108.4488 107.3832 111.3584 114.5642 106.1672 109.3189 107.7195 114.9218 107.3168 110.8793 109.9901 107.2164 106.1887 109.9403 111.8473 110.1672 108.7745 107.7201 108.2808 150.3971 113.2743 109.2479 110.392 109.4217 108.4373 105.7926 109.3601 112.0395 109.905 108.5566 107.8023 109.0742 109.6518 112.1407 110.0563 108.2807 108.0411 108.5642 112.71 110.982 111.3237 107.1472 107.3005 107.0949 111.5945 111.5801 111.7237 107.1319 107.6505 106.8937 139.6292 111.6816 111.2691 111.8828 107.4066 107.3319 107.0075 118.929 121.3861 119.6849 113.4597 117.7754 121.0656 121.1246 84.3611 88.3039 80.5837 116.4725 118.123 97.5405 122.5656 94.8634 94.5328 111.5782 109.6247 111.3652 106.8246 108.951 108.3422 108.8805 111.5849 110.6748 108.9039 107.489 109.2027 58.2757 159.1992 110.9216 109.0351 111.6181 110.9136 107.3478 109.7332 108.1164 95.8586 96.7802 115.7622 97.1467 119.5294</array>
                        <array dataType="xsd:string"
                               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</array>
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                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="8">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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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                               dictRef="g:deriv"
                               size="560">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="462">-0.00372 0.00020 0.00024 0.00028 0.00037 0.00054 0.00060 0.00070 0.00095 0.00115 0.00120 0.00148 0.00166 0.00178 0.00179 0.00191 0.00195 0.00202 0.00209 0.00228 0.00242 0.00256 0.00269 0.00273 0.00278 0.00281 0.00291 0.00298 0.00331 0.00360 0.00364 0.00378 0.00387 0.00405 0.00405 0.00426 0.00453 0.00473 0.00483 0.00507 0.00515 0.00538 0.00562 0.00586 0.00602 0.00637 0.00670 0.00702 0.00737 0.00774 0.00821 0.00879 0.00903 0.00953 0.01002 0.01018 0.01050 0.01078 0.01113 0.01163 0.01198 0.01214 0.01310 0.01332 0.01395 0.01413 0.01441 0.01527 0.01551 0.01563 0.01606 0.01632 0.01660 0.01666 0.01716 0.01761 0.01873 0.01891 0.01936 0.01975 0.01994 0.02050 0.02069 0.02114 0.02149 0.02207 0.02219 0.02258 0.02297 0.02326 0.02352 0.02365 0.02397 0.02410 0.02447 0.02475 0.02501 0.02572 0.02610 0.02640 0.02762 0.02790 0.02840 0.02916 0.02934 0.02948 0.03029 0.03060 0.03072 0.03096 0.03130 0.03173 0.03219 0.03261 0.03366 0.03461 0.03482 0.03528 0.03580 0.03612 0.03640 0.03658 0.03676 0.03716 0.03746 0.03779 0.03848 0.03899 0.03913 0.03962 0.03980 0.04052 0.04071 0.04092 0.04117 0.04147 0.04255 0.04284 0.04312 0.04367 0.04401 0.04450 0.04495 0.04555 0.04597 0.04622 0.04650 0.04667 0.04691 0.04717 0.04753 0.04770 0.04798 0.04808 0.04828 0.04872 0.04886 0.04892 0.04904 0.04916 0.04948 0.04951 0.04966 0.04975 0.04981 0.04999 0.05018 0.05072 0.05129 0.05241 0.05291 0.05514 0.05601 0.05714 0.05773 0.05807 0.05875 0.05935 0.06000 0.06045 0.06101 0.06147 0.06190 0.06211 0.06267 0.06287 0.06332 0.06366 0.06402 0.06418 0.06513 0.06685 0.06812 0.06959 0.07084 0.07143 0.07303 0.07470 0.07655 0.07704 0.07794 0.07859 0.07935 0.08031 0.08111 0.08161 0.08172 0.08348 0.08403 0.08467 0.08506 0.08578 0.08643 0.08757 0.08861 0.08903 0.08936 0.09146 0.09211 0.09276 0.09346 0.09429 0.09582 0.09701 0.09859 0.09907 0.10106 0.10277 0.10354 0.10636 0.10638 0.10757 0.10880 0.11022 0.11073 0.11341 0.11388 0.11439 0.11650 0.11700 0.11894 0.11967 0.12023 0.12050 0.12146 0.12189 0.12219 0.12239 0.12283 0.12438 0.12485 0.12669 0.12832 0.12882 0.12978 0.13017 0.13023 0.13098 0.13357 0.13404 0.13473 0.13641 0.13702 0.13775 0.13790 0.13922 0.14042 0.14089 0.14236 0.14756 0.14899 0.14978 0.15413 0.15507 0.15568 0.15613 0.15718 0.15819 0.15909 0.16069 0.16075 0.16138 0.16176 0.16333 0.16614 0.16697 0.16899 0.17045 0.17064 0.17170 0.17314 0.17386 0.17418 0.17526 0.17622 0.17650 0.17755 0.17866 0.17912 0.18064 0.18246 0.18315 0.18440 0.18518 0.18813 0.18964 0.19187 0.19272 0.19338 0.19417 0.19600 0.19823 0.20047 0.20329 0.20730 0.21524 0.22332 0.22779 0.23826 0.24689 0.25142 0.25601 0.26036 0.26548 0.27289 0.27671 0.28059 0.28446 0.28502 0.29283 0.29593 0.29803 0.30025 0.30123 0.30156 0.30181 0.30227 0.30274 0.30306 0.30546 0.30755 0.30844 0.31046 0.31108 0.31209 0.31355 0.31429 0.31544 0.31565 0.31607 0.31656 0.31673 0.31706 0.31758 0.32013 0.32124 0.32182 0.32438 0.32538 0.32636 0.32728 0.32807 0.32978 0.33046 0.33088 0.33176 0.33220 0.33244 0.33246 0.33315 0.33389 0.33480 0.33505 0.33518 0.33582 0.33609 0.33641 0.33720 0.33726 0.33746 0.33763 0.33865 0.33951 0.33971 0.33991 0.34020 0.34027 0.34077 0.34104 0.34156 0.34162 0.34211 0.34249 0.34281 0.34306 0.34374 0.34421 0.34432 0.34554 0.34566 0.34606 0.34630 0.34702 0.34707 0.34726 0.34735 0.34754 0.34766 0.34782 0.34801 0.34826 0.34859 0.34878 0.34916 0.34930 0.34962 0.34986 0.34998 0.35018 0.35050 0.35120 0.35146 0.35167 0.35201 0.35235 0.35319 0.35377 0.35449 0.35603 0.35648 0.35753 0.35783 0.35833 0.35933 0.36025 0.36076 0.36259 0.36343 0.36650 0.36768 0.36959 0.37071 0.37111 0.37347 0.37553 0.37652 0.37749 0.37998 0.38077 0.38521 0.39985 0.40117 0.41391 0.44349 0.44945 0.45939 0.46302 0.46559 0.51370 0.52247 0.69597 1.18951</array>
                     <module cmlx:templateRef="negativeeigenvaluelist">
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">R98      R160      D527      D526      D525</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">1                    0.62122  -0.17735  -0.16441  -0.15985  -0.15810</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">D513      D538      R103      D539      D514</scalar>
                     </module>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 77.64 degrees.</array>
                     <list cmlx:templateRef="iterationList">
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                  <module cmlx:templateRef="l103.deltas">
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                        <array dataType="xsd:double" dictRef="cc:newval" size="1071">3.44118 3.58973 3.61266 3.61868 4.61789 4.68616 5.27775 5.36867 2.76731 2.75620 2.77370 2.75989 2.76591 2.75907 2.69417 2.69945 2.70057 5.17128 2.76308 2.76063 2.77449 2.06824 4.78042 2.05852 2.62141 2.05539 2.61894 2.06447 2.08677 2.06519 2.07589 2.07572 2.89597 2.07611 2.07763 2.88972 2.07583 2.07572 2.88891 2.06261 2.08784 2.88116 2.05573 2.64578 2.06789 2.08597 2.06593 2.06864 2.08868 2.88500 2.06878 2.08950 2.06431 2.08628 2.06403 2.06436 2.08510 2.06262 2.08043 2.06552 2.06301 2.08636 2.06730 2.06989 2.07127 2.07048 2.07189 2.07604 2.06842 4.38253 2.07306 2.07191 2.07149 3.82217 2.05747 2.63855 2.04960 3.49564 3.61851 3.61543 3.60588 4.55038 4.70476 4.72020 2.76706 2.75283 2.76048 2.76680 2.76399 2.75692 2.70949 2.70569 2.69830 2.76938 2.76285 2.77488 2.07093 5.09269 2.05733 2.62059 2.05280 2.63051 4.19317 2.06344 2.08138 2.06602 4.32371 2.07421 2.07552 2.89538 2.06747 2.07727 2.89603 4.76474 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1.00640 -1.08825 3.10678 -0.98759 -3.08224 1.11279 2.69905 -0.95157 -3.04280 1.15293 -3.13796 1.05399 -1.03346 1.14774 -0.94349 -3.03095 -1.17499 0.95700 2.96314 0.91373 3.04572 -1.23132 2.94757 -1.20363 0.80251 0.01448 3.11925 -3.12199 -0.01723 0.29905 2.38626 -1.85571 -0.96598 1.14965 -3.12563 1.13804 -3.02951 -1.02161 -3.13896 -1.02333 0.98457 -0.35170 1.74127 -2.49155 0.44908 2.20162 -0.01757 2.12665 -2.15262 -1.68067 1.11261 -0.55622 2.58602 -0.00903 -3.11377 3.13190 0.02716 0.88805 -1.17380 3.01695 2.37630 0.31445 -1.77799 -0.44071 -2.50256 1.68819 -2.17365 2.04769 -0.04475 2.53030 0.43194 -1.69462 1.08451 -1.01385 -3.14041 -2.39738 1.78744 -0.33912 -0.67728 -2.77564 1.38098 -0.93881 1.12809 -3.04962 0.42869 2.49559 -1.68212 -2.36729 -0.30039 1.80508 2.19267 -2.02361 0.08186 -1.14015 -2.09356 3.04495 2.09153 1.00119 0.04778 -1.30200 -3.04471 2.86808 1.12537 0.82138 -0.92133 -1.99323 0.09114 2.15617 2.20168 0.09810 -1.94018</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000018 0.000002 0.003130 0.000514</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.404260e-08</scalar>
                     </list>
                  </module>
               </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">-0.2509381572</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">C47H97ClN6Na2Si3</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">0.0513081 0.0294381 0.0262914</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 1363 RedAO= T EigKep= 4.11D-04 NBF= 1363</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1363 1.00D-06 EigRej= -1.00D+00 NBFU= 1363</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 1147 1120 1121 1138 1147 MxSgAt= 156 MxSgA2= 156.</array>
                     </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">-3830.80603887067</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-3830.80603887</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">3.810304512718e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.318677447973e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.344782915407e+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=  8589934592 LenX=  8585825583 LenY=  8583802077</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=   156.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process    157 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=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=111111</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">48883 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=    8589934592 using IRadAn=       1.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solving linear equations simultaneously, MaxMat=      96.</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=      96 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFCou: FMM=T IPFlag=           0 FMFlag=      100000 FMFlg1=        2001</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NMat0=   96 NMatS0=     96 NMatT0=    0 NMatD0=   96 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FMM levels:  10  Number of levels for PrismC:   9</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   471 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">471 vectors produced by pass  0 Test12= 2.79D-13 1.00D-09 XBig12= 3.20D+02 4.69D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    96 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">471 vectors produced by pass  1 Test12= 2.79D-13 1.00D-09 XBig12= 2.04D+01 5.14D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">471 vectors produced by pass  2 Test12= 2.79D-13 1.00D-09 XBig12= 3.45D-01 4.38D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">468 vectors produced by pass  3 Test12= 2.79D-13 1.00D-09 XBig12= 3.25D-03 6.57D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">468 vectors produced by pass  4 Test12= 2.79D-13 1.00D-09 XBig12= 2.42D-05 3.54D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">468 vectors produced by pass  5 Test12= 2.79D-13 1.00D-09 XBig12= 1.31D-07 2.01D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">297 vectors produced by pass  6 Test12= 2.79D-13 1.00D-09 XBig12= 6.67D-10 1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">10 vectors produced by pass  7 Test12= 2.79D-13 1.00D-09 XBig12= 2.99D-12 8.01D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 2.79D-13 1.00D-09 XBig12= 1.33D-14 4.87D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 2.49D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  3127 with   471 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      658.72 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/support/apps/rhel8/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT325333.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-03-29T20:33:56.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="251">-101.59616 -66.26134 -66.22254 -66.20876 -38.57765 -38.55629 -14.47815 -14.47228 -14.46245 -14.46092 -14.46075 -14.45904 -10.34558 -10.34441 -10.33744 -10.33294 -10.33206 -10.33104 -10.32869 -10.32768 -10.32746 -10.32701 -10.32640 -10.32338 -10.32219 -10.31593 -10.31480 -10.30811 -10.30566 -10.29680 -10.29110 -10.28982 -10.28812 -10.28017 -10.27831 -10.27696 -10.27543 -10.27428 -10.27263 -10.27247 -10.27053 -10.26903 -10.26774 -10.26614 -10.26256 -10.26212 -10.25765 -10.25693 -10.25595 -10.25327 -10.25005 -10.24997 -10.24797 -10.24516 -10.24366 -10.23471 -10.23450 -10.21047 -10.19955 -9.48188 -7.22611 -7.22196 -7.22184 -5.37403 -5.34107 -5.32806 -3.72197 -3.71682 -3.71652 -3.68598 -3.68548 -3.68430 -3.67282 -3.67239 -3.67146 -2.28534 -2.26533 -1.20512 -1.20437 -1.20412 -1.18593 -1.18538 -1.18300 -1.06454 -1.05194 -1.04793 -1.03721 -1.03144 -1.02552 -0.93888 -0.92227 -0.88255 -0.87090 -0.85867 -0.85333 -0.84963 -0.84180 -0.84125 -0.83149 -0.83007 -0.82896 -0.82842 -0.82622 -0.82447 -0.82391 -0.81840 -0.81413 -0.81230 -0.80996 -0.80707 -0.79146 -0.78115 -0.77291 -0.76732 -0.76015 -0.75349 -0.74452 -0.73328 -0.72721 -0.72137 -0.71754 -0.70360 -0.70031 -0.69474 -0.68878 -0.68501 -0.68393 -0.67923 -0.67691 -0.67462 -0.66812 -0.66401 -0.66108 -0.64383 -0.63174 -0.61185 -0.60217 -0.60121 -0.59605 -0.58856 -0.58670 -0.58091 -0.57932 -0.57087 -0.56972 -0.56722 -0.56630 -0.56100 -0.55855 -0.55518 -0.54612 -0.54406 -0.54225 -0.53552 -0.53405 -0.53263 -0.53117 -0.52702 -0.52597 -0.52436 -0.52046 -0.51769 -0.51406 -0.51322 -0.51079 -0.50711 -0.50504 -0.50322 -0.50096 -0.49913 -0.49793 -0.49430 -0.49187 -0.48846 -0.48687 -0.48538 -0.48401 -0.48259 -0.48191 -0.48103 -0.47990 -0.47831 -0.47697 -0.47528 -0.47360 -0.47283 -0.47163 -0.46952 -0.46836 -0.46610 -0.46415 -0.46273 -0.46113 -0.46031 -0.45704 -0.45608 -0.45508 -0.45090 -0.44910 -0.44798 -0.44713 -0.44615 -0.44447 -0.44413 -0.43981 -0.43840 -0.43750 -0.43508 -0.43370 -0.43160 -0.42857 -0.42815 -0.42625 -0.42394 -0.42142 -0.41939 -0.41814 -0.41760 -0.41279 -0.41087 -0.40850 -0.40698 -0.40193 -0.40026 -0.39922 -0.39632 -0.39080 -0.38397 -0.36670 -0.36355 -0.35360 -0.34618 -0.34460 -0.34040 -0.33688 -0.33260 -0.33116 -0.32954 -0.32899 -0.32287 -0.32088 -0.31924 -0.31890 -0.31832 -0.31625 -0.31325 -0.31207 -0.30859 -0.30094 -0.20846 -0.19274</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="1112">0.06034 0.07133 0.07474 0.07687 0.08342 0.08633 0.08711 0.09453 0.10240 0.10274 0.11258 0.11941 0.13341 0.13913 0.14204 0.14429 0.14668 0.14850 0.15147 0.15495 0.15715 0.15785 0.16134 0.16157 0.16387 0.16632 0.16920 0.16999 0.17267 0.17493 0.17602 0.17781 0.17972 0.18161 0.18466 0.18799 0.18978 0.19024 0.19122 0.19297 0.19577 0.19834 0.19922 0.20236 0.20356 0.20632 0.20691 0.20983 0.21153 0.21266 0.21473 0.21664 0.21859 0.22002 0.22116 0.22271 0.22397 0.22529 0.22669 0.22692 0.22865 0.23025 0.23135 0.23421 0.23653 0.23763 0.23856 0.24187 0.24265 0.24451 0.24561 0.24732 0.24869 0.24885 0.24916 0.25315 0.25470 0.25504 0.25810 0.25940 0.26060 0.26296 0.26503 0.26607 0.26816 0.26847 0.26979 0.27088 0.27111 0.27244 0.27424 0.27677 0.27845 0.27907 0.28174 0.28276 0.28580 0.28721 0.28759 0.28893 0.28980 0.29254 0.29484 0.29540 0.29701 0.30088 0.30120 0.30176 0.30242 0.30356 0.30671 0.30727 0.30842 0.31027 0.31111 0.31200 0.31295 0.31678 0.31915 0.31993 0.32084 0.32241 0.32527 0.32661 0.32912 0.33221 0.33249 0.33339 0.33613 0.33899 0.34159 0.34312 0.34347 0.34467 0.34697 0.34752 0.35251 0.35295 0.35658 0.35750 0.35982 0.36312 0.36434 0.36453 0.36567 0.36894 0.37178 0.37410 0.37516 0.37887 0.38016 0.38216 0.38366 0.38730 0.38879 0.39063 0.39343 0.39563 0.39699 0.40297 0.40375 0.40534 0.40772 0.40982 0.41158 0.41192 0.41906 0.42060 0.42640 0.42737 0.43034 0.43405 0.43802 0.44096 0.44403 0.44520 0.44990 0.45144 0.45340 0.45511 0.45881 0.46392 0.46629 0.47053 0.47384 0.47745 0.47901 0.48050 0.48896 0.49939 0.50452 0.51151 0.51407 0.51890 0.52485 0.53086 0.53212 0.53507 0.54292 0.55038 0.55176 0.55627 0.55957 0.56443 0.56819 0.57189 0.57386 0.57764 0.58315 0.58941 0.59303 0.59725 0.60064 0.60211 0.60467 0.61914 0.62303 0.62738 0.63455 0.63719 0.64185 0.64247 0.64826 0.65005 0.65313 0.65582 0.65921 0.66314 0.66559 0.66799 0.66868 0.67408 0.67608 0.67746 0.67994 0.68164 0.68457 0.68656 0.68978 0.69160 0.69458 0.69547 0.69679 0.69886 0.69988 0.70223 0.70398 0.70743 0.71129 0.71227 0.71602 0.71774 0.72063 0.72366 0.72643 0.72780 0.72903 0.73262 0.73560 0.73881 0.74317 0.74341 0.74408 0.74670 0.75092 0.75362 0.75509 0.75759 0.75959 0.76484 0.76733 0.77130 0.77242 0.77404 0.77577 0.77889 0.78150 0.78780 0.78831 0.78936 0.79549 0.79991 0.80182 0.80667 0.80839 0.81186 0.81489 0.81820 0.82057 0.82409 0.82603 0.82735 0.83078 0.83130 0.83566 0.83776 0.83941 0.84239 0.84477 0.84756 0.85306 0.85538 0.85708 0.86084 0.86112 0.86391 0.86681 0.87041 0.87203 0.87848 0.88025 0.88232 0.88564 0.88632 0.88864 0.89410 0.89551 0.89919 0.89964 0.90290 0.90525 0.90821 0.91096 0.91198 0.91582 0.91592 0.92037 0.92437 0.92711 0.92913 0.93112 0.93268 0.93397 0.93641 0.93899 0.93928 0.94280 0.94442 0.94582 0.94848 0.94907 0.95065 0.95398 0.95613 0.95747 0.95920 0.96010 0.96327 0.96650 0.96786 0.97127 0.97181 0.97493 0.97627 0.97764 0.97843 0.98037 0.98532 0.98763 0.98842 0.99035 0.99249 0.99375 0.99582 0.99999 1.00061 1.00196 1.00375 1.00473 1.00768 1.00862 1.01015 1.01448 1.01521 1.01799 1.02061 1.02145 1.02178 1.02411 1.02468 1.02610 1.03042 1.03164 1.03362 1.03485 1.03735 1.04101 1.04250 1.04348 1.04640 1.04707 1.04922 1.04979 1.05107 1.05282 1.05636 1.05814 1.06051 1.06245 1.06514 1.06681 1.06807 1.06905 1.07042 1.07286 1.07519 1.07923 1.08045 1.08223 1.08296 1.08624 1.08753 1.08967 1.09431 1.09703 1.09730 1.09939 1.10326 1.10408 1.10604 1.10708 1.11117 1.11338 1.11553 1.11942 1.11992 1.12089 1.12466 1.12817 1.12939 1.13164 1.13601 1.13765 1.13791 1.13955 1.14158 1.14498 1.14758 1.14957 1.15101 1.15468 1.15805 1.15954 1.15980 1.16455 1.16657 1.17051 1.17315 1.17445 1.17989 1.18285 1.18298 1.18496 1.18916 1.19537 1.19861 1.20081 1.20745 1.20882 1.21293 1.21837 1.22049 1.22185 1.22290 1.23153 1.23297 1.23429 1.24051 1.24248 1.24609 1.25223 1.25556 1.25643 1.26454 1.26933 1.27038 1.27422 1.28002 1.28402 1.28497 1.28763 1.29371 1.29440 1.30526 1.30738 1.30873 1.31537 1.32355 1.32978 1.33151 1.33857 1.34041 1.34489 1.34677 1.35514 1.35777 1.36213 1.36265 1.36832 1.36944 1.37444 1.37707 1.38178 1.38301 1.38805 1.39090 1.39679 1.40935 1.41424 1.41780 1.42368 1.42681 1.42852 1.43662 1.43987 1.44417 1.44893 1.45225 1.46222 1.46450 1.46658 1.47557 1.47618 1.48275 1.48360 1.48917 1.49262 1.49807 1.50237 1.50475 1.50715 1.51061 1.51565 1.52123 1.52689 1.52798 1.53200 1.53670 1.54304 1.54330 1.54803 1.55136 1.55538 1.55967 1.56510 1.56672 1.57122 1.57308 1.57706 1.57996 1.58719 1.58908 1.59493 1.60013 1.60551 1.60782 1.61418 1.61829 1.61953 1.62118 1.62736 1.62875 1.63440 1.63828 1.64071 1.64568 1.64726 1.64993 1.65655 1.66300 1.66641 1.66882 1.67257 1.68450 1.69134 1.69460 1.69681 1.70621 1.71157 1.72373 1.72992 1.73477 1.74231 1.74813 1.75696 1.75879 1.76233 1.76874 1.77198 1.78249 1.78937 1.80499 1.80826 1.81317 1.81644 1.82051 1.83190 1.83450 1.83766 1.84120 1.84784 1.85235 1.85657 1.86393 1.86905 1.87384 1.88066 1.88244 1.88437 1.88999 1.89379 1.89586 1.90130 1.90426 1.90790 1.91412 1.92000 1.92044 1.92453 1.92842 1.93215 1.93498 1.94595 1.94703 1.95069 1.95865 1.96053 1.97052 1.97591 1.98096 1.98483 1.98939 1.99105 1.99632 1.99927 2.00393 2.01002 2.01152 2.01296 2.01540 2.01776 2.01922 2.01990 2.02257 2.02369 2.02617 2.02994 2.03151 2.03309 2.03396 2.03636 2.04137 2.04523 2.04643 2.05000 2.05682 2.05745 2.05985 2.06014 2.06337 2.06491 2.06742 2.07005 2.07478 2.07816 2.08012 2.08138 2.08284 2.08691 2.08779 2.08944 2.09492 2.09820 2.10040 2.10303 2.10417 2.10837 2.10885 2.11042 2.11271 2.11531 2.11572 2.12187 2.12405 2.12773 2.12862 2.13028 2.13462 2.13614 2.13921 2.14172 2.14272 2.14596 2.14850 2.15040 2.15366 2.15489 2.15665 2.16024 2.16142 2.16679 2.16766 2.16867 2.16991 2.17190 2.17528 2.17693 2.17775 2.17979 2.18280 2.18371 2.18414 2.18686 2.18977 2.19063 2.19299 2.19442 2.19484 2.19765 2.19864 2.20023 2.20099 2.20301 2.20357 2.20610 2.20977 2.21090 2.21277 2.21375 2.21861 2.22263 2.22394 2.22619 2.22853 2.23109 2.23174 2.23327 2.23518 2.23831 2.24226 2.24358 2.24768 2.24957 2.24974 2.25169 2.25425 2.25625 2.25932 2.25980 2.26161 2.26424 2.26552 2.26880 2.26978 2.27443 2.27666 2.27924 2.28165 2.28266 2.28450 2.28855 2.29063 2.29304 2.29466 2.30017 2.30374 2.30627 2.30660 2.31310 2.31352 2.31501 2.31850 2.32049 2.32400 2.32664 2.33402 2.33505 2.34113 2.34427 2.34926 2.35071 2.35415 2.35854 2.36145 2.36332 2.36538 2.36849 2.37283 2.37821 2.38241 2.39325 2.39666 2.39970 2.40310 2.40730 2.40796 2.41632 2.41735 2.42508 2.42793 2.43932 2.44085 2.44984 2.45149 2.45846 2.46032 2.46364 2.46455 2.46928 2.47077 2.47363 2.48016 2.48295 2.48495 2.48932 2.49383 2.49689 2.50284 2.50405 2.50461 2.50617 2.50867 2.51177 2.51389 2.51524 2.51729 2.51879 2.52184 2.52524 2.52536 2.53011 2.53190 2.53840 2.53888 2.54198 2.54423 2.54592 2.54907 2.55333 2.55652 2.55859 2.56078 2.56755 2.56981 2.57273 2.57651 2.58312 2.58643 2.58919 2.59287 2.59520 2.59897 2.60065 2.60968 2.61089 2.61794 2.63033 2.63442 2.63713 2.63923 2.64953 2.65383 2.66075 2.66569 2.66662 2.66790 2.67184 2.67699 2.68040 2.68544 2.68971 2.69083 2.69700 2.69964 2.70211 2.70408 2.70567 2.70690 2.71093 2.71513 2.71817 2.72083 2.72429 2.72854 2.73147 2.73235 2.73494 2.74054 2.74332 2.74603 2.74773 2.74923 2.75171 2.75687 2.75757 2.75918 2.76489 2.76781 2.77021 2.77375 2.77489 2.77687 2.77900 2.78086 2.78432 2.78463 2.78813 2.79050 2.79350 2.80009 2.80151 2.80418 2.80724 2.81189 2.81389 2.81729 2.81982 2.82146 2.82359 2.82711 2.82823 2.83207 2.83632 2.83963 2.84724 2.85101 2.85359 2.85379 2.85683 2.86061 2.86163 2.86768 2.87032 2.87156 2.87378 2.87683 2.88525 2.88620 2.88717 2.88955 2.89272 2.90009 2.90239 2.90617 2.90854 2.91639 2.92402 2.92641 2.92895 2.93448 2.94032 2.94226 2.94941 2.95245 2.95317 2.95834 2.96048 2.96174 2.96506 2.96790 2.97218 2.97569 2.97705 2.98203 2.98232 2.98397 2.98667 2.98710 2.98893 2.99017 2.99234 2.99532 2.99556 2.99617 2.99937 3.00062 3.00447 3.00705 3.00721 3.00864 3.00966 3.01246 3.01386 3.01576 3.01852 3.02166 3.02690 3.02836 3.03422 3.03689 3.04163 3.04179 3.04440 3.05672 3.05818 3.06733 3.07935 3.08423 3.08759 3.09410 3.09997 3.11063 3.11278 3.11546 3.13438 3.13774 3.13954 3.17230 3.18896 3.19002 3.20294 3.30487 3.31658 3.32320 3.32500 3.32815 3.33982 3.34539 3.34949 3.35253 3.35601 3.36515 3.36556 3.36711 3.36831 3.37070 3.37216 3.37642 3.37811 3.38763 3.39483 3.39561 3.39677 3.41004 3.41266 3.41948 3.42673 3.42811 3.43192 3.43608 3.43665 3.43999 3.44230 3.44623 3.45854 3.45927 3.46248 3.46803 3.47039 3.47531 3.47860 3.48867 3.49273 3.50616 3.51024 3.51091 3.51344 3.52148 3.52375 3.52566 3.53013 3.53113 3.53266 3.53485 3.54194 3.54266 3.54659 3.54751 3.55447 3.56263 3.56444 3.56685 3.56938 3.57439 3.58162 3.58448 3.58686 3.58886 3.59093 3.59255 3.59795 3.59986 3.60377 3.60759 3.60852 3.61293 3.61955 3.62171 3.62262 3.63130 3.63390 3.63718 3.64288 3.64723 3.65251 3.65745 3.66120 3.66965 3.67310 3.67633 3.68152 3.68255 3.68815 3.69079 3.69615 3.70276 3.71258 3.71653 3.72929 3.74228 4.02549 4.04088</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="156">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="156">Si Na N N C N C C H C H C H H H C H H C H H C H H C H H C H C H H H C H H C H H C H H H C H H C H H H C H H H C H H H C H H H C H H H H C H C H Si Na N N C N C C H C H C H H H C H H C H H C H H C H H C H C H H H C H H C H H C H H H C H H C H H H C H H H C H H H C H H H C H H H H C H C H Si C H H C H H C H H Cl H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="156">0.731593 0.538900 -0.711756 -0.647929 0.125284 -0.653358 -0.500550 -0.178769 0.064652 -0.182610 0.091855 -0.203579 0.149763 0.139661 0.156231 -0.422646 0.117069 0.125996 -0.431115 0.115176 0.116144 -0.442140 0.107962 0.110199 -0.047967 0.141617 0.139770 -0.133738 0.101345 -0.183743 0.112815 0.145336 0.148288 -0.072137 0.142122 0.141006 -0.058911 0.123662 0.137650 -0.191884 0.151770 0.138095 0.146559 -0.061224 0.121185 0.139469 -0.170328 0.140579 0.166475 0.160502 -0.195116 0.149827 0.143566 0.140311 -0.359751 0.114472 0.110135 0.111505 -0.352951 0.106570 0.096999 0.135495 -0.360421 0.118491 0.122805 0.105111 0.075468 -0.115513 0.101709 -0.176193 0.094950 0.788871 0.469641 -0.671503 -0.629172 0.129080 -0.665888 -0.519518 -0.181691 0.116757 -0.188443 0.097643 -0.187794 0.124537 0.185833 0.150147 -0.426521 0.092625 0.102799 -0.423892 0.098704 0.111002 -0.429580 0.118379 0.109366 -0.062172 0.164325 0.129171 -0.124562 0.115977 -0.174791 0.118281 0.136359 0.149587 -0.076375 0.148756 0.141665 -0.055358 0.111793 0.147007 -0.185324 0.151457 0.137358 0.139652 -0.063163 0.125431 0.136694 -0.200082 0.146435 0.133374 0.178382 -0.193517 0.148329 0.146749 0.126310 -0.361289 0.099702 0.122326 0.122953 -0.364768 0.104168 0.114805 0.122581 -0.360192 0.106865 0.117931 0.112268 0.081958 -0.113227 0.118164 -0.182934 0.111797 0.819220 -0.568556 0.121653 0.151671 -0.561686 0.158871 0.124361 -0.564333 0.101711 0.137677 -0.543943 0.154836 0.152393 0.132069</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="59">1 2 3 4 5 6 7 8 10 12 16 19 22 25 28 30 34 37 40 44 47 51 55 59 63 68 70 72 73 74 75 76 77 78 79 81 83 87 90 93 96 99 101 105 108 111 115 118 122 126 130 134 139 141 143 144 147 150 153</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">Si Na N N C N C C C C C C C C C C C C C C C C C C C C C Si Na N N C N C C C C C C C C C C C C C C C C C C C C C Si C C C Cl</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">0.731593 0.538900 -0.711756 -0.647929 0.125284 -0.653358 -0.425082 -0.114117 -0.090754 0.242076 -0.179580 -0.199795 -0.223979 0.233420 -0.032393 0.222696 0.210992 0.202401 0.244541 0.199430 0.297228 0.238587 -0.023639 -0.013886 -0.014014 -0.013804 -0.081242 0.788871 0.469641 -0.671503 -0.629172 0.129080 -0.665888 -0.437561 -0.064934 -0.090800 0.272723 -0.231097 -0.214186 -0.201836 0.231325 -0.008585 0.229437 0.214046 0.203442 0.243143 0.198962 0.258109 0.227872 -0.016308 -0.023214 -0.023128 0.004938 -0.071137 0.819220 -0.142839 -0.146385 -0.170109 -0.543943</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00001</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">698.200 -20.219 642.487 -6.829 16.335 635.465</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">700.178 -15.604 727.887 -12.852 17.802 754.306</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.92261807e+00 -2.60810743e+00 2.55150012e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.98199953e+02 -2.02194943e+01 6.42486911e+02 -6.82931300e+00 1.63346870e+01 6.35464992e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-134.9048 -2.9355 -0.0014 -0.0010 0.0002 1.3214 4.4100 18.2057 23.7496</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="462">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.056271</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">132</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.105633e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.023801</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.054803</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">133</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.105368e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.022708</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.052288</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">134</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.105317e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.022498</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.051803</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.108015e+10</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">9.033486</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">20.800370</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.137725e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">8.139013</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">18.740771</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
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               </property>
               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.8868 -6.6291 6.4853</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.4826</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-305.9146 -437.7055 -421.9076</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.7731 -14.2784 21.5518</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">82.5946 -49.1963 -33.3984 -10.7731 -14.2784 21.5518</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">103.0944 -191.4401 84.5301 104.8269 -75.7721 54.8692 32.0818 -78.4198 125.3951 -49.1007</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-31824.4333 -17839.1464 -11722.9540 -563.8060 -262.8733 30.8438 412.4261 -169.7703 179.1083 -8692.2633 -7718.2477 -5137.7996 54.0395 -307.5870 5.5665</array>
                  </list>
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               <property dictRef="cc:virtualorbs">
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               <property dictRef="cc:occupiedorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">1.3997012</scalar>
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                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">60.9726649,-34.2631009,-26.709564,10.6725095,-9.8424779,-16.8198658</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.8711193 -2.4968685 -2.6969237</array>
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                         dictRef="cc:dipolederiv"
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            </molecule>
         </module>
      </module>
   </module>
</module>
