Gaussian 16 GINC-O0096 RABBANI15 Title Card Required ES64L-G16RevA.03 24-Dec-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 22 22 C2H[O(Mo),C2(SMo.MoS),SGH(S6),X(Mo4S16)] C2H[O(Mo),C2(SMo.MoS),SGH(S6),X(Mo4S16)] UM06L Gen/Auto FOpt #p opt freq um06l/gen/auto pseudo=read scf=(xqc,intrep,maxconventionalcycle=350) 1441.140000000001 -6 1 AuxInfo=1/0/N:1;8;17;20;23;26;29;9,16;18,19;21,22;24,25;27,28;30,31;2;3;4;5;6;7;10;11;12;13;14;15/E:;;;;;;;6*(1,2);;;;;;;;;;;;/CRV:;;;;;;;6*1.1,2.1;;;;;;;;;;;;/rA:31nMoS3S3S3S3S3S3MoS3S1S1S1S1S1S1S3MoS3S3MoS3S3MoS3S3MoS3S3MoS3S3/rB:s1;s1;s1;s1;s1;s1;s3s7;;;;s8;;;;s9;s4s6s9s15s16;s17;s17s18;s4s5s10s18s19;s20;s20s21;s2s6s9s14s16;s23;s23s24;s2s7s13s24s25;s8s26;s8s26s27;s3s5s11s21s22;s8s29;s8s29s30;/rC:;-.2341,2.4874,0;1.7085,.116,1.7972;1.7085,.116,-1.7972;.2341,-2.4874,0;-1.7085,-.116,-1.7972;-1.7085,-.116,1.7972;0,0,3.7469;0,2.4788,-3.2842;3.2841,-3.9712,-2.9211;3.2841,-3.9712,2.9211;0,0,6.0602;-3.2841,3.9712,2.9211;-3.2841,3.9712,-2.9211;0,0,-6.0602;-1.7199,1.7556,-4.2225;0,0,-3.7469;1.7199,-1.7556,-4.2225;0,-2.4788,-3.2842;2.0066,-2.337,-1.7373;3.8528,-1.8661,0;3.0084,-3.7679,0;-2.0066,2.337,-1.7373;-3.0084,3.7679,0;-3.8528,1.8661,0;-2.0066,2.337,1.7373;0,2.4788,3.2842;-1.7199,1.7556,4.2225;2.0066,-2.337,1.7373;1.7199,-1.7556,4.2225;0,-2.4788,3.2842;/R:/0/N:1,8,26,29,23,20,17,12,13,11,14,10,15,7,3,2,5,6,4,27,28,30,31,24,25,21,22,9,16,18,19/E:(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)/CRV:2.7,3.7,4.7,5.7,6.7,7.7,8.1,9.1,10.1,11.1,12.1,13.1,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3 g16 ! Basis set: def2-SVP chk=01.chk nprocshared=28 mem=20000MB #p opt freq um06l/gen/auto pseudo=read scf=(xqc,intrep,maxconventional 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,71=1,74=-53,82=28,116=2/1,2,3 4//1 5/5=2,8=3,13=1,17=20,38=5,85=350/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-53,82=7,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,17=20,38=5,85=350/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 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 98 32 32 32 32 32 32 98 32 32 32 32 32 32 32 32 98 32 32 98 32 32 98 32 32 98 32 32 98 32 32 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/g16a03/g16/l101.exe) Berny optimization. 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 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 8 8 9 9 9 10 11 13 14 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 26 26 27 29 29 30 2 3 4 5 6 7 23 26 8 29 17 20 20 29 17 23 8 26 12 27 28 30 31 16 17 23 20 29 26 23 17 17 23 18 19 19 20 20 21 22 22 29 29 24 25 25 26 26 27 28 28 30 31 31 2.4984 2.4824 2.4824 2.4984 2.4824 2.4824 2.4865 2.4865 2.5949 2.4718 2.5949 2.4718 2.4865 2.4865 2.5949 2.4718 2.5949 2.4718 2.3133 2.5216 2.5033 2.5033 2.5216 2.0884 2.5216 2.5376 2.3883 2.3883 2.3883 2.3883 2.3133 2.5033 2.5683 2.5033 2.5216 2.0884 2.5683 2.5376 2.5785 2.4636 2.0808 2.5785 2.4636 2.4636 2.5785 2.0808 2.4636 2.5785 2.5376 2.5683 2.0884 2.5683 2.5376 2.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 2 2 3 3 3 4 4 5 5 6 1 1 23 1 1 8 1 1 17 1 1 20 1 1 17 1 1 8 3 3 3 3 3 3 7 7 7 7 7 12 12 12 12 27 27 28 28 17 17 4 4 4 4 4 4 6 6 6 6 6 9 9 9 15 15 15 16 16 17 17 4 4 4 4 4 4 5 5 5 5 5 10 10 10 10 18 18 19 20 20 2 2 2 2 2 2 6 6 6 6 6 9 9 14 14 14 16 16 23 23 2 2 2 2 2 2 7 7 7 7 7 13 13 13 13 24 24 25 8 8 3 3 3 3 3 3 5 5 5 5 5 11 11 11 11 21 22 22 8 8 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 31 3 4 6 7 4 5 7 5 6 6 7 7 23 26 26 8 29 29 17 20 20 20 29 29 17 23 23 8 26 26 7 12 27 28 30 31 12 27 28 30 31 27 28 30 31 30 31 30 31 23 23 6 9 15 16 18 19 9 15 16 18 19 15 18 19 16 18 19 18 19 20 20 5 10 18 19 21 22 10 18 19 21 22 18 19 21 22 21 22 22 29 29 6 9 14 16 24 25 9 14 16 24 25 14 24 16 24 25 24 25 26 26 7 13 24 25 27 28 13 24 25 27 28 24 25 27 28 27 28 28 26 26 5 11 21 22 30 31 11 21 22 30 31 21 22 30 31 30 30 31 29 29 91.0289 91.0289 88.9711 88.9711 92.7687 88.9711 87.2313 88.9711 87.2313 91.0289 91.0289 92.7687 90.3781 90.3781 88.6464 95.0923 91.0942 93.0519 95.0923 91.0942 93.0519 90.3781 90.3781 88.6464 95.0923 91.0942 93.0519 95.0923 91.0942 93.0519 82.5842 138.7079 79.5233 124.3145 73.8448 84.6109 138.7079 84.6109 73.8448 124.3145 79.5233 100.5739 79.048 79.048 100.5739 136.4085 158.8521 158.0961 136.4085 93.2637 92.9593 82.5842 79.5233 138.7079 124.3145 73.8448 84.6109 84.6109 138.7079 73.8448 124.3145 79.5233 100.5739 136.4085 158.8521 79.048 79.048 100.5739 158.0961 136.4085 92.9593 93.2637 89.4811 137.0198 74.8374 86.8642 85.494 129.9801 133.3326 127.6035 81.885 92.9046 76.2329 74.6342 94.7386 94.3554 74.609 133.6735 149.2319 135.9701 84.7191 89.6921 89.4811 81.885 133.3326 127.6035 76.2329 92.9046 86.8642 137.0198 74.8374 129.9801 85.494 94.7386 135.9701 74.6342 74.609 94.3554 149.2319 133.6735 89.6921 84.7191 89.4811 133.3326 76.2329 92.9046 81.885 127.6035 137.0198 129.9801 85.494 86.8642 74.8374 74.609 94.3554 94.7386 74.6342 135.9701 149.2319 133.6735 93.2637 92.9593 89.4811 137.0198 85.494 129.9801 74.8374 86.8642 133.3326 92.9046 76.2329 127.6035 81.885 94.3554 74.609 74.6342 94.7386 133.6735 149.2319 135.9701 92.9593 93.2637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 2 3 4 19 9 25 21 2 3 4 19 9 25 21 1 1 1 20 23 26 29 1 1 1 20 23 26 29 5 6 7 21 25 27 31 5 6 7 21 25 27 31 3 2 2 4 2 2 3 3 2 2 4 2 2 3 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0 180.0 172.3582 174.7896 174.7896 172.3582 180.0 180.0 180.0 174.8558 187.632 187.632 174.8558 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 3 3 4 4 6 6 7 7 23 23 26 26 2 2 4 4 5 5 7 7 8 8 29 29 2 2 3 3 5 5 6 6 17 17 20 20 3 3 4 4 6 6 7 7 2 2 4 4 5 5 7 7 2 2 3 3 5 5 6 6 1 1 1 1 1 1 26 26 26 26 26 26 1 1 1 1 1 1 23 23 23 23 23 23 1 1 1 1 1 1 29 29 29 29 29 29 1 1 1 1 1 1 8 8 8 8 8 8 1 1 1 1 1 1 20 20 20 20 20 20 1 1 1 1 1 1 17 17 17 17 17 17 1 1 1 1 1 1 29 29 29 29 29 29 1 1 1 1 1 1 20 20 20 20 20 20 1 1 1 1 1 1 23 23 23 23 23 23 1 1 1 1 1 1 17 17 17 17 17 17 1 1 1 1 1 1 26 26 26 26 26 26 1 1 1 1 1 1 8 8 8 8 8 8 3 7 12 30 31 3 7 12 30 31 3 7 12 27 28 3 7 12 27 28 23 23 23 23 23 17 17 17 17 17 23 23 23 23 23 17 17 17 17 17 4 6 9 15 16 4 6 9 15 16 17 17 17 17 17 17 17 17 17 17 4 5 10 18 4 5 10 18 19 20 20 20 20 20 20 20 20 20 20 2 6 9 14 16 2 6 14 16 23 23 23 23 23 23 23 23 23 23 2 7 13 24 2 7 13 24 25 3 5 11 21 22 3 5 11 22 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 3 3 3 3 1 1 1 1 1 1 1 1 4 4 4 4 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 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 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 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 25 25 25 25 25 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 2 2 2 2 2 2 2 2 5 5 5 5 3 3 3 3 3 3 3 3 6 6 6 6 4 4 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 8 8 8 8 8 8 8 8 8 8 8 8 29 29 29 29 29 29 29 29 29 29 29 29 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 29 29 29 29 29 29 29 29 29 29 29 29 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 23 23 23 8 8 8 8 8 8 8 8 8 8 8 8 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 28 28 28 28 28 30 30 30 30 30 31 31 31 31 31 17 17 17 17 17 23 23 23 23 25 17 17 17 17 17 23 23 23 23 23 18 18 18 18 18 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 22 22 22 22 22 29 29 29 29 31 29 29 29 29 29 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 28 28 28 28 28 30 30 30 30 30 31 31 31 31 23 26 23 26 23 26 23 26 20 29 20 29 8 29 8 29 8 29 8 29 17 23 17 23 17 20 17 20 17 20 17 20 8 26 8 26 20 29 20 29 20 29 20 29 17 23 17 23 17 23 17 23 8 26 8 26 8 26 8 26 6 9 14 16 24 25 6 9 14 16 24 25 7 13 24 25 27 28 7 13 24 25 27 28 7 12 27 28 30 31 7 12 27 28 30 31 5 11 21 22 30 31 5 11 21 22 30 31 6 9 15 16 18 19 6 9 15 16 18 19 5 10 18 19 21 22 5 10 18 19 21 22 4 10 18 19 21 22 4 10 18 19 21 22 3 11 21 22 30 31 3 11 21 22 30 31 4 9 15 16 18 19 4 9 15 16 18 19 2 9 14 16 24 25 2 9 14 16 24 25 3 12 27 28 30 31 3 12 27 28 30 31 2 13 24 25 27 28 2 13 24 25 27 28 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 4 6 15 18 19 2 6 14 24 26 4 6 15 18 19 2 6 14 24 25 20 20 20 20 20 20 20 20 20 20 4 5 10 21 22 4 5 10 22 29 29 29 29 29 29 29 29 29 29 3 5 11 30 8 3 5 11 30 31 26 26 26 26 26 26 26 26 26 2 7 13 27 28 2 7 13 28 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 -177.9304 -89.2815 89.2815 177.9304 2.0696 90.7185 -90.7185 -2.0696 91.3511 -180.0 180.0 -91.3511 88.92 -177.9178 180.0 -86.8377 -91.08 2.0822 0.0 93.1623 180.0 86.8377 -86.8377 180.0 -88.92 177.9178 180.0 86.8377 91.08 -2.0822 0.0 -93.1623 180.0 -86.8377 86.8377 180.0 -90.7185 -2.0696 2.0696 90.7185 89.2815 177.9304 -177.9304 -89.2815 91.08 -2.0822 0.0 -93.1623 -88.92 177.9178 180.0 86.8377 -91.08 2.0822 0.0 93.1623 88.92 -177.9178 180.0 -86.8377 -2.0782 -88.9846 -177.8501 -72.3757 129.51 83.3834 -92.4475 -179.3539 91.7806 -162.7449 39.1408 -6.9859 2.0782 177.8501 -129.51 -83.3834 88.9846 72.3757 92.4475 -91.7806 -39.1408 6.9859 179.3539 162.7449 0.0 180.0 -85.8569 -64.6245 129.0181 80.1014 -91.3724 88.6276 -177.2293 -155.9969 37.6457 -11.271 -2.0919 -177.5802 90.8627 69.3556 -131.4884 -83.9931 93.0671 -82.4212 -173.9782 164.5147 -36.3294 11.1659 0.0 85.8569 180.0 64.6245 -129.0181 -80.1014 91.3724 177.2293 -88.6276 155.9969 -37.6457 11.271 2.0919 177.5802 131.4884 83.9931 -90.8627 -69.3556 -93.0671 82.4212 36.3294 -11.1659 173.9782 -164.5147 -2.0782 -177.8501 -72.3757 -88.9846 83.3834 129.51 -92.4475 91.7806 -162.7449 -179.3539 -6.9859 39.1408 2.0782 177.8501 -83.3834 -129.51 72.3757 88.9846 92.4475 -91.7806 6.9859 -39.1408 162.7449 179.3539 0.0 -80.1014 180.0 -129.0181 64.6245 85.8569 91.3724 11.271 -88.6276 -37.6457 155.9969 177.2293 2.0919 83.9931 177.5802 131.4884 -69.3556 -90.8627 -93.0671 -11.1659 82.4212 36.3294 -164.5147 173.9782 0.0 180.0 80.1014 129.0181 -64.6245 -85.8569 -91.3724 88.6276 -11.271 37.6457 -155.9969 -177.2293 -2.0919 -177.5802 69.3556 90.8627 -83.9931 -131.4884 93.0671 -82.4212 164.5147 -173.9782 11.1659 -36.3294 94.4087 10.9775 -127.6231 147.2075 52.3769 32.8753 -35.9997 175.4814 175.4814 -90.6305 -35.9997 32.8753 175.4814 -90.6305 175.4814 10.9775 94.4087 -127.6231 52.3769 147.2075 -94.4087 -10.9775 127.6231 -147.2075 -52.3769 101.4198 11.4972 -125.4443 161.8583 107.803 -32.8753 35.9997 -175.4814 -175.4814 90.6305 39.3742 -37.8837 172.7385 174.324 -106.09 35.9997 -32.8753 90.6305 -175.4814 -175.4814 -10.9775 -94.4087 -52.3769 127.6231 -147.2075 -37.8837 39.3742 172.7385 -106.09 174.324 11.4972 101.4198 -125.4443 161.8583 107.803 96.0121 6.7624 -127.1032 160.0365 37.8676 -39.5633 177.282 175.6963 -102.0109 -96.0121 -6.7624 127.1032 -160.0365 -107.803 -37.8676 39.5633 -177.282 -175.6963 102.0109 -39.5633 37.8676 -102.0109 177.282 175.6963 6.7624 96.0121 -127.1032 160.0365 39.5633 -37.8676 -177.282 102.0109 -175.6963 -6.7624 -96.0121 127.1032 -160.0365 -107.803 -101.4198 -11.4972 125.4443 -161.8583 -39.3742 37.8837 -172.7385 -174.324 106.09 37.8837 -39.3742 -172.7385 106.09 -174.324 -11.4972 -101.4198 125.4443 -161.8583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 46360 NPrTT= 172613 LenC2= 37008 LenP2D= 85846. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 824 RedAO= T EigKep= 9.12D-04 NBF= 227 187 193 217 NBsUse= 824 1.00D-06 EigRej= -1.00D+00 NBFU= 227 187 193 217 Berny optimization. local minimum Step number 32 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00553 0.00708 0.00935 0.00973 0.01377 0.01566 0.02238 0.02332 0.02508 0.02712 0.02764 0.03089 0.03140 0.03339 0.03358 0.03444 0.03475 0.03917 0.04227 0.04260 0.05075 0.05266 0.05270 0.05398 0.05740 0.05818 0.06263 0.06277 0.06299 0.07134 0.07182 0.07420 0.07454 0.07634 0.07735 0.07779 0.07836 0.07992 0.08079 0.08165 0.08323 0.08355 0.08679 0.08734 0.08870 0.08880 0.08886 0.09187 0.09280 0.09286 0.09426 0.09427 0.09534 0.09665 0.09738 0.09883 0.10084 0.10096 0.10151 0.10231 0.10769 0.10848 0.11132 0.11157 0.11218 0.11585 0.12141 0.12141 0.12247 0.12593 0.12593 0.12593 0.12768 0.13788 0.14023 0.14372 0.15036 0.15119 0.15157 0.15769 0.15828 0.17100 0.17227 0.17316 0.19054 0.19719 0.20864 -2.61385821e-07 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 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 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 4.75873 4.70123 4.70123 4.75873 4.70123 4.70123 4.40378 4.40378 4.99571 4.85307 4.99571 4.85307 4.40378 4.40378 4.99571 4.85307 4.99571 4.85307 4.22647 4.53963 5.28618 5.28618 4.53963 3.95554 4.53963 4.95978 4.34241 4.34241 4.34241 4.34241 4.22647 5.28618 5.37246 5.28618 4.53963 3.95554 5.37246 4.95978 4.85215 4.71577 3.90283 4.85215 4.71577 4.71577 4.85215 3.90283 4.71577 4.85215 4.95978 5.37246 3.95554 5.37246 4.95978 3.95554 1.51341 1.51341 1.62818 1.62818 1.72521 1.62818 1.41638 1.62818 1.41638 1.51341 1.51341 1.72521 1.50563 1.50563 1.28901 1.77467 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0.00003 0.00005 -0.00031 -0.00016 -0.00010 0.00031 -0.00003 -0.00005 -0.00014 -0.00001 0.00007 -0.00002 0.00016 0.00010 0.00003 -0.00031 0.00005 0.00014 0.00001 -0.00007 0.00002 0.00013 -0.00003 0.00008 0.00010 0.00044 -0.00010 0.00004 0.00006 0.00007 0.00001 0.00004 -0.00010 0.00006 0.00001 0.00007 0.00008 -0.00003 0.00010 0.00044 4.75923 4.70133 4.70133 4.75923 4.70133 4.70133 4.40377 4.40377 4.99514 4.85358 4.99514 4.85358 4.40377 4.40377 4.99514 4.85358 4.99514 4.85358 4.22662 4.53966 5.28623 5.28623 4.53966 3.95527 4.53966 4.95918 4.34244 4.34244 4.34244 4.34244 4.22662 5.28623 5.37142 5.28623 4.53966 3.95527 5.37142 4.95918 4.85186 4.71585 3.90285 4.85186 4.71585 4.71585 4.85186 3.90285 4.71585 4.85186 4.95918 5.37142 3.95527 5.37142 4.95918 3.95527 1.51332 1.51332 1.62827 1.62827 1.72515 1.62827 1.41644 1.62827 1.41644 1.51332 1.51332 1.72515 1.50556 1.50556 1.28910 1.77450 1.43122 1.72736 1.77450 1.43122 1.72736 1.50556 1.50556 1.28910 1.77450 1.43122 1.72736 1.77450 1.43122 1.72736 1.31774 2.48272 1.35111 2.05431 1.22639 1.39038 2.48272 1.39038 1.22639 2.05431 1.35111 1.82480 1.49024 1.49024 1.82480 2.38343 2.63359 2.98048 2.38343 1.81456 1.55799 1.31774 1.35111 2.48272 2.05431 1.22639 1.39038 1.39038 2.48272 1.22639 2.05431 1.35111 1.82480 2.38343 2.63359 1.49024 1.49024 1.82480 2.98048 2.38343 1.55799 1.81456 1.67327 2.63013 1.23168 1.34604 1.24538 2.07544 1.71495 2.27354 1.50003 1.81454 1.82753 1.40898 1.36870 2.24834 1.43000 2.00948 2.16440 2.77224 1.15361 1.19137 1.67327 1.50003 1.71495 2.27354 1.82753 1.81454 1.34604 2.63013 1.23168 2.07544 1.24538 1.36870 2.77224 1.40898 1.43000 2.24834 2.16440 2.00948 1.19137 1.15361 1.67327 1.71495 1.82753 1.81454 1.50003 2.27354 2.63013 2.07544 1.24538 1.34604 1.23168 1.43000 2.24834 1.36870 1.40898 2.77224 2.16440 2.00948 1.81456 1.55799 1.67327 2.63013 1.24538 2.07544 1.23168 1.34604 1.71495 1.81454 1.82753 2.27354 1.50003 2.24834 1.43000 1.40898 1.36870 2.00948 2.16440 2.77224 1.55799 1.81456 3.14159 3.14159 3.14159 2.59142 3.31456 3.31456 2.59142 3.14159 3.14159 3.14159 3.26821 3.68619 3.68619 3.26821 -2.92324 -1.63093 1.63093 2.92324 0.21835 1.51066 -1.51066 -0.21835 1.84929 3.14159 -3.14159 -1.84929 1.63803 -2.94222 3.14159 -1.43865 -1.50357 0.19937 0.00000 1.70294 -3.14159 1.43865 -1.43865 3.14159 -1.63803 2.94222 3.14159 1.43865 1.50357 -0.19937 0.00000 -1.70294 3.14159 -1.43865 1.43865 3.14159 -1.51066 -0.21835 0.21835 1.51066 1.63093 2.92324 -2.92324 -1.63093 1.50357 -0.19937 0.00000 -1.70294 -1.63803 2.94222 3.14159 1.43865 -1.50357 0.19937 0.00000 1.70294 1.63803 -2.94222 3.14159 -1.43865 -0.21217 -1.54894 -2.90445 -1.42418 1.91665 1.04805 -1.73385 -3.07061 1.85706 -2.94585 0.39498 -0.47362 0.21217 2.90445 -1.91665 -1.04805 1.54894 1.42418 1.73385 -1.85706 -0.39498 0.47362 3.07061 2.94585 0.00000 3.14159 -1.43824 -1.01256 2.21794 1.38814 -1.45936 1.68224 -2.89760 -2.47192 0.75858 -0.07121 -0.21650 -2.28597 1.57749 1.71017 -2.49842 -1.69072 1.54000 -0.52947 -2.94920 -2.81652 -0.74192 0.06578 0.00000 1.43824 3.14159 1.01256 -2.21794 -1.38814 1.45936 2.89760 -1.68224 2.47192 -0.75858 0.07121 0.21650 2.28597 2.49842 1.69072 -1.57749 -1.71017 -1.54000 0.52947 0.74192 -0.06578 2.94920 2.81652 -0.21217 -2.90445 -1.42418 -1.54894 1.04805 1.91665 -1.73385 1.85706 -2.94585 -3.07061 -0.47362 0.39498 0.21217 2.90445 -1.04805 -1.91665 1.42418 1.54894 1.73385 -1.85706 0.47362 -0.39498 2.94585 3.07061 0.00000 -1.38814 3.14159 -2.21794 1.01256 1.43824 1.45936 0.07121 -1.68224 -0.75858 2.47192 2.89760 0.21650 1.69072 2.28597 2.49842 -1.71017 -1.57749 -1.54000 -0.06578 0.52947 0.74192 2.81652 2.94920 0.00000 3.14159 1.38814 2.21794 -1.01256 -1.43824 -1.45936 1.68224 -0.07121 0.75858 -2.47192 -2.89760 -0.21650 -2.28597 1.71017 1.57749 -1.69072 -2.49842 1.54000 -0.52947 -2.81652 -2.94920 0.06578 -0.74192 1.41989 0.07094 -2.39936 2.15918 0.74223 0.39896 -0.66115 2.99257 2.99257 -1.43458 -0.66115 0.39896 2.99257 -1.43458 2.99257 0.07094 1.41989 -2.39936 0.74223 2.15918 -1.41989 -0.07094 2.39936 -2.15918 -0.74223 1.76618 0.07368 -2.78397 -2.39701 2.20293 -0.39896 0.66115 -2.99257 -2.99257 1.43458 0.73102 -0.68251 2.35432 -2.64362 -1.68291 0.66115 -0.39896 1.43458 -2.99257 -2.99257 -0.07094 -1.41989 -0.74223 2.39936 -2.15918 -0.68251 0.73102 2.35432 -1.68291 -2.64362 0.07368 1.76618 -2.78397 -2.39701 2.20293 2.04815 0.45001 -1.52151 3.04124 1.45914 -0.38072 -2.06456 2.94409 -2.44721 -2.04815 -0.45001 1.52151 -3.04124 -2.20293 -1.45914 0.38072 2.06456 -2.94409 2.44721 -0.38072 1.45914 -2.44721 -2.06456 2.94409 0.45001 2.04815 -1.52151 3.04124 0.38072 -1.45914 2.06456 2.44721 -2.94409 -0.45001 -2.04815 1.52151 -3.04124 -2.20293 -1.76618 -0.07368 2.78397 2.39701 -0.73102 0.68251 -2.35432 2.64362 1.68291 0.68251 -0.73102 -2.35432 1.68291 2.64362 -0.07368 -1.76618 2.78397 2.39701 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.000912 0.000136 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.007430e-07 Optimization completed. -- Stationary point found. 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 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 8 8 9 9 9 10 11 13 14 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 26 26 27 29 29 30 2 3 4 5 6 7 23 26 8 29 17 20 20 29 17 23 8 26 12 27 28 30 31 16 17 23 20 29 26 23 17 17 23 18 19 19 20 20 21 22 22 29 29 24 25 25 26 26 27 28 28 30 31 31 2.5182 2.4878 2.4878 2.5182 2.4878 2.4878 2.3304 2.3304 2.6436 2.5681 2.6436 2.5681 2.3304 2.3304 2.6436 2.5681 2.6436 2.5681 2.2366 2.4023 2.7973 2.7973 2.4023 2.0932 2.4023 2.6246 2.2979 2.2979 2.2979 2.2979 2.2366 2.7973 2.843 2.7973 2.4023 2.0932 2.843 2.6246 2.5676 2.4955 2.0653 2.5676 2.4955 2.4955 2.5676 2.0653 2.4955 2.5676 2.6246 2.843 2.0932 2.843 2.6246 2.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 2 3 3 3 4 4 5 5 6 1 1 23 1 1 8 1 1 17 1 1 20 1 1 17 1 1 8 3 3 3 3 3 3 7 7 7 7 7 12 12 12 12 27 27 28 28 17 17 4 4 4 4 4 4 6 6 6 6 6 9 9 9 15 15 15 16 16 17 17 4 4 4 4 4 4 5 5 5 5 5 10 10 10 10 18 18 19 20 20 2 2 2 2 2 2 6 6 6 6 6 9 9 14 14 14 16 16 23 23 2 2 2 2 2 2 7 7 7 7 7 13 13 13 13 24 24 25 8 8 3 3 3 3 3 3 5 5 5 5 5 11 11 11 11 21 22 22 8 8 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 31 3 4 6 7 4 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89.2654 103.97 95.8649 150.6927 70.5689 77.1175 71.3557 118.9131 98.2667 130.2598 85.9458 103.968 104.7173 80.7266 78.4227 128.819 81.9343 115.1322 124.0089 158.8381 66.0884 68.2577 95.8649 85.9458 98.2667 130.2598 104.7173 103.968 77.1175 150.6927 70.5689 118.9131 71.3557 78.4227 158.8381 80.7266 81.9343 128.819 124.0089 115.1322 68.2577 66.0884 95.8649 98.2667 104.7173 103.968 85.9458 130.2598 150.6927 118.9131 71.3557 77.1175 70.5689 81.9343 128.819 78.4227 80.7266 158.8381 124.0089 115.1322 103.97 89.2654 95.8649 150.6927 71.3557 118.9131 70.5689 77.1175 98.2667 103.968 104.7173 130.2598 85.9458 128.819 81.9343 80.7266 78.4227 115.1322 124.0089 158.8381 89.2654 103.97 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 2 3 4 19 9 25 21 2 3 4 19 9 25 1 1 1 20 23 26 29 1 1 1 20 23 26 5 6 7 21 25 27 31 5 6 7 21 25 27 3 2 2 4 2 2 3 3 2 2 4 2 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0 180.0 148.4732 189.9138 189.9138 148.4732 180.0 180.0 180.0 187.2612 211.2082 211.2082 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 3 3 4 4 6 6 7 7 23 23 26 26 2 2 4 4 5 5 7 7 8 8 29 29 2 2 3 3 5 5 6 6 17 17 20 20 3 3 4 4 6 6 7 7 2 2 4 4 5 5 7 7 2 2 3 3 5 5 6 6 1 1 1 1 1 1 26 26 26 26 26 26 1 1 1 1 1 1 23 23 23 23 23 23 1 1 1 1 1 1 29 29 29 29 29 29 1 1 1 1 1 1 8 8 8 8 8 8 1 1 1 1 1 1 20 20 20 20 20 20 1 1 1 1 1 1 17 17 17 17 17 17 1 1 1 1 1 1 29 29 29 29 29 29 1 1 1 1 1 1 20 20 20 20 20 20 1 1 1 1 1 1 23 23 23 23 23 23 1 1 1 1 1 1 17 17 17 17 17 17 1 1 1 1 1 1 26 26 26 26 26 26 1 1 1 1 1 1 8 8 8 8 8 8 3 7 12 30 31 3 7 12 30 31 3 7 12 27 28 3 7 12 27 28 23 23 23 23 23 17 17 17 17 17 23 23 23 23 23 17 17 17 17 17 4 6 9 15 16 4 6 9 15 16 17 17 17 17 17 17 17 17 17 17 4 5 10 18 4 5 10 18 19 20 20 20 20 20 20 20 20 20 20 2 6 9 14 16 2 6 14 16 23 23 23 23 23 23 23 23 23 23 2 7 13 24 2 7 13 24 25 3 5 11 21 22 3 5 11 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 3 3 3 3 1 1 1 1 1 1 1 1 4 4 4 4 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 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 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 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 25 25 25 25 25 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 2 2 2 2 2 2 2 2 5 5 5 5 3 3 3 3 3 3 3 3 6 6 6 6 4 4 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 8 8 8 8 8 8 8 8 8 8 8 8 29 29 29 29 29 29 29 29 29 29 29 29 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 29 29 29 29 29 29 29 29 29 29 29 29 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 23 23 23 8 8 8 8 8 8 8 8 8 8 8 8 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 28 28 28 28 28 30 30 30 30 30 31 31 31 31 31 17 17 17 17 17 23 23 23 23 25 17 17 17 17 17 23 23 23 23 23 18 18 18 18 18 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 22 22 22 22 22 29 29 29 29 31 29 29 29 29 29 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 28 28 28 28 28 30 30 30 30 30 31 31 31 23 26 23 26 23 26 23 26 20 29 20 29 8 29 8 29 8 29 8 29 17 23 17 23 17 20 17 20 17 20 17 20 8 26 8 26 20 29 20 29 20 29 20 29 17 23 17 23 17 23 17 23 8 26 8 26 8 26 8 26 6 9 14 16 24 25 6 9 14 16 24 25 7 13 24 25 27 28 7 13 24 25 27 28 7 12 27 28 30 31 7 12 27 28 30 31 5 11 21 22 30 31 5 11 21 22 30 31 6 9 15 16 18 19 6 9 15 16 18 19 5 10 18 19 21 22 5 10 18 19 21 22 4 10 18 19 21 22 4 10 18 19 21 22 3 11 21 22 30 31 3 11 21 22 30 31 4 9 15 16 18 19 4 9 15 16 18 19 2 9 14 16 24 25 2 9 14 16 24 25 3 12 27 28 30 31 3 12 27 28 30 31 2 13 24 25 27 28 2 13 24 25 27 28 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 4 6 15 18 19 2 6 14 24 26 4 6 15 18 19 2 6 14 24 25 20 20 20 20 20 20 20 20 20 20 4 5 10 21 22 4 5 10 22 29 29 29 29 29 29 29 29 29 29 3 5 11 30 8 3 5 11 30 31 26 26 26 26 26 26 26 26 26 2 7 13 27 28 2 7 13 28 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 -167.485 -93.4467 93.4467 167.485 12.515 86.5533 -86.5533 -12.515 105.9617 180.0 -180.0 -105.9617 93.8464 -168.5717 180.0 -82.4181 -86.1536 11.4283 0.0 97.5819 -180.0 82.4181 -82.4181 180.0 -93.8464 168.5717 180.0 82.4181 86.1536 -11.4283 0.0 -97.5819 180.0 -82.4181 82.4181 180.0 -86.5533 -12.515 12.515 86.5533 93.4467 167.485 -167.485 -93.4467 86.1536 -11.4283 0.0 -97.5819 -93.8464 168.5717 180.0 82.4181 -86.1536 11.4283 0.0 97.5819 93.8464 -168.5717 180.0 -82.4181 -12.1617 -88.7488 -166.4151 -81.5984 109.8096 60.043 -99.3505 -175.9376 106.3961 -168.7872 22.6208 -27.1458 12.1617 166.4151 -109.8096 -60.043 88.7488 81.5984 99.3505 -106.3961 -22.6208 27.1458 175.9376 168.7872 0.0 180.0 -82.3981 -58.0031 127.0896 79.5386 -83.6233 96.3767 -166.0214 -141.6264 43.4663 -4.0847 -12.4087 -130.9814 90.3844 97.9862 -143.1509 -96.8768 88.2405 -30.3322 -168.9664 -161.3646 -42.5017 3.7724 0.0 82.3981 180.0 58.0031 -127.0896 -79.5386 83.6233 166.0214 -96.3767 141.6264 -43.4663 4.0847 12.4087 130.9814 143.1509 96.8768 -90.3844 -97.9862 -88.2405 30.3322 42.5017 -3.7724 168.9664 161.3646 -12.1617 -166.4151 -81.5984 -88.7488 60.043 109.8096 -99.3505 106.3961 -168.7872 -175.9376 -27.1458 22.6208 12.1617 166.4151 -60.043 -109.8096 81.5984 88.7488 99.3505 -106.3961 27.1458 -22.6208 168.7872 175.9376 0.0 -79.5386 180.0 -127.0896 58.0031 82.3981 83.6233 4.0847 -96.3767 -43.4663 141.6264 166.0214 12.4087 96.8768 130.9814 143.1509 -97.9862 -90.3844 -88.2405 -3.7724 30.3322 42.5017 161.3646 168.9664 0.0 180.0 79.5386 127.0896 -58.0031 -82.3981 -83.6233 96.3767 -4.0847 43.4663 -141.6264 -166.0214 -12.4087 -130.9814 97.9862 90.3844 -96.8768 -143.1509 88.2405 -30.3322 -161.3646 -168.9664 3.7724 -42.5017 81.3431 4.0681 -137.4761 123.7054 42.5239 22.8502 -37.8687 171.4635 171.4635 -82.1871 -37.8687 22.8502 171.4635 -82.1871 171.4635 4.0681 81.3431 -137.4761 42.5239 123.7054 -81.3431 -4.0681 137.4761 -123.7054 -42.5239 101.1931 4.2263 -159.5039 -137.3134 126.226 -22.8502 37.8687 -171.4635 -171.4635 82.1871 41.8787 -39.1027 134.8958 -151.4642 -96.4231 37.8687 -22.8502 82.1871 -171.4635 -171.4635 -4.0681 -81.3431 -42.5239 137.4761 -123.7054 -39.1027 41.8787 134.8958 -96.4231 -151.4642 4.2263 101.1931 -159.5039 -137.3134 126.226 117.3512 25.7922 -87.1802 174.2517 83.6082 -21.8046 -118.2884 168.6867 -140.2324 -117.3512 -25.7922 87.1802 -174.2517 -126.226 -83.6082 21.8046 118.2884 -168.6867 140.2324 -21.8046 83.6082 -140.2324 -118.2884 168.6867 25.7922 117.3512 -87.1802 174.2517 21.8046 -83.6082 118.2884 140.2324 -168.6867 -25.7922 -117.3512 87.1802 -174.2517 -126.226 -101.1931 -4.2263 159.5039 137.3134 -41.8787 39.1027 -134.8958 151.4642 96.4231 39.1027 -41.8787 -134.8958 96.4231 151.4642 -4.2263 -101.1931 159.5039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 1 (5D, 7F) 2 3 4 5 6 7 9 10 11 12 13 14 15 16 18 19 21 22 24 25 27 28 30 31 S 5 1.00 9.1849303010e+03 1.3815105503e+03 3.1387147580e+02 8.8053870623e+01 2.7039914905e+01 -2.2294387756e-03 -1.6683029937e-02 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pseudopotential on this center. 15 16 No pseudopotential on this center. 16 16 No pseudopotential on this center. 17 42 14 F and up 2 2 9.4500000 4.7200000 -24.80517707 -4.15378155 0.00000000 0.00000000 S - F 2 2 2 2 9.7145938 4.6805004 9.4500000 4.7200000 180.10310850 24.99722791 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 8.1421366 4.6259863 9.4500000 4.7200000 123.77275231 19.53022800 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 6.6184148 3.2487516 9.4500000 4.7200000 48.37502229 8.89205274 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 18 16 No pseudopotential on this center. 19 16 No pseudopotential on this center. 20 42 14 F and up 2 2 9.4500000 4.7200000 -24.80517707 -4.15378155 0.00000000 0.00000000 S - F 2 2 2 2 9.7145938 4.6805004 9.4500000 4.7200000 180.10310850 24.99722791 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 8.1421366 4.6259863 9.4500000 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3703.1968 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1441.140000000001 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0.000000 2.518212 0.000000 2.487783 3.436836 0.000000 2.487783 3.436836 3.779142 0.000000 2.518212 5.036423 3.639927 3.639927 0.000000 2.487783 3.639927 4.975565 3.236408 3.436836 0.000000 2.487783 3.639927 3.236408 4.975565 3.436836 3.779142 0.000000 3.980055 4.709801 2.643616 6.088603 4.709801 6.088603 2.643616 0.000000 4.099395 3.384432 5.959017 3.160939 5.902413 3.237024 5.999722 7.714977 0.000000 5.369229 7.621619 6.174854 4.708258 3.500134 5.648587 6.918646 7.840863 7.280142 0.000000 5.369229 7.621619 4.708258 6.174854 3.500134 6.918646 5.648587 5.278236 9.028796 4.223479 0.000000 6.216607 6.707279 4.619721 8.266118 6.707279 8.266118 4.619721 2.236552 9.870580 9.681452 6.420211 0.000000 5.369229 3.500134 5.648587 6.918646 7.621619 6.174854 4.708258 5.278236 6.186020 10.738457 9.873029 6.420211 0.000000 5.369229 3.500134 6.918646 5.648587 7.621619 4.708258 6.174854 7.840863 3.122203 9.873029 10.738457 9.681452 4.223479 0.000000 6.216607 6.707279 8.266118 4.619721 6.707279 4.619721 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7.258025 8.151827 8.151827 7.258025 7.622678 5.465672 4.569019 4.987004 2.567647 0.000000 4.908455 6.801157 4.361162 4.361162 3.822681 6.445482 6.445482 6.319317 7.514257 3.146205 3.146205 7.920803 9.795125 9.795125 7.920803 8.766712 6.319317 4.716598 5.033078 2.495477 2.065286 0.000000 3.317798 2.330380 5.272416 4.149218 5.409961 2.568135 4.144597 6.163893 2.624604 7.909857 8.625105 8.189123 4.136057 2.297905 5.678576 2.842984 3.962784 6.426353 5.461590 6.015812 6.594561 7.998375 0.000000 4.908455 3.822681 6.445482 6.445482 6.801157 4.361162 4.361162 6.319317 5.033078 9.795125 9.795125 7.920803 3.146205 3.146205 7.920803 4.716598 6.319317 8.766712 7.514257 7.998375 8.484451 9.816909 2.495477 0.000000 3.746029 3.861621 5.609957 5.609957 5.082926 2.995327 2.995327 5.465672 4.987004 8.151827 8.151827 7.258025 4.389808 4.389808 7.258025 4.569019 5.465672 7.622678 6.066741 6.594561 7.492059 8.484451 2.567647 2.065286 0.000000 3.317798 2.330380 4.149218 5.272416 5.409961 4.144597 2.568135 3.962784 5.079044 8.625105 7.909857 5.678576 2.297905 4.136057 8.189123 5.624343 6.163893 8.052868 6.981196 6.635596 6.594561 7.998375 2.800203 2.495477 2.567647 0.000000 4.099395 3.384432 3.160939 5.959017 5.902413 5.999722 3.237024 2.402267 6.752417 9.028796 7.280142 3.670711 3.122203 6.186020 9.870580 7.821227 7.714977 8.952337 8.198790 6.981196 6.066741 7.514257 5.079044 5.033078 4.987004 2.624604 0.000000 5.045576 4.698554 4.657236 7.312574 6.443761 6.450113 3.133698 2.797326 7.821227 9.864861 7.860951 3.438054 3.355210 6.839471 10.788320 8.410347 8.647099 10.091153 8.952337 8.052868 7.622678 8.766712 5.624343 4.716598 4.569019 2.842984 2.093184 0.000000 3.317798 5.409961 2.568135 4.144597 2.330380 5.272416 4.149218 3.962784 6.981196 4.136057 2.297905 5.678576 7.909857 8.625105 8.189123 8.052868 6.163893 5.624343 5.079044 2.800203 2.567647 2.495477 6.635596 7.998375 6.594561 6.015812 5.461590 6.426353 0.000000 5.045576 6.443761 3.133698 6.450113 4.698554 7.312574 4.657236 2.797326 8.952337 6.839471 3.355210 3.438054 7.860951 9.864861 10.788320 10.091153 8.647099 8.410347 7.821227 5.624343 4.569019 4.716598 8.052868 8.766712 7.622678 6.426353 4.832615 5.576507 2.842984 0.000000 4.099395 5.902413 3.237024 5.999722 3.384432 5.959017 3.160939 2.402267 8.198790 6.186020 3.122203 3.670711 7.280142 9.028796 9.870580 8.952337 7.714977 7.821227 6.752417 5.079044 4.987004 5.033078 6.981196 7.514257 6.066741 5.461590 4.650271 4.832615 2.624604 2.093184 0.000000 Mo7S24(6-) C2H 4 C2H 4 C2H 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1441.140000000001 AuxInfo=1/0/N:1;8;17;20;23;26;29;9,16;18,19;21,22;24,25;27,28;30,31;2;3;4;5;6;7;10;11;12;13;14;15/E:;;;;;;;6*(1,2);;;;;;;;;;;;/CRV:;;;;;;;6*1.1,2.1;;;;;;;;;;;;/rA:31nMoS3S3S3S3S3S3MoS3S1S1S1S1S1S1S1MoS1S3MoS3S3MoS3S3MoS3S1MoS1S3/rB:s1;s1;s1;s1;s1;s1;s3s7;;;;s8;;;;s9;s4s6s9s15;;s17s18;s4s5s10s19;s20;s20s21;s2s6s9s14;s23;s23s24;s2s7s13s23s24s25;s8s26;s27;s3s5s11s20s21s22;;s8s29s30;/rC:;.1408,2.5143,0;1.6174,.0523,1.8896;1.6174,.0523,-1.8896;-.1408,-2.5143,0;-1.6174,-.0523,-1.8896;-1.6174,-.0523,1.8896;0,0,3.9801;0,2.3251,-3.3762;1.6559,-4.6505,-2.1117;1.6559,-4.6505,2.1117;0,0,6.2166;-1.6559,4.6505,2.1117;-1.6559,4.6505,-2.1117;0,0,-6.2166;-1.9008,2.04,-4.2052;0,0,-3.9801;1.9008,-2.04,-4.2052;0,-2.3251,-3.3762;1.7215,-2.4666,-1.4001;3.5194,-1.2833,0;3.59,-3.3474,0;-1.7215,2.4666,-1.4001;-3.59,3.3474,0;-3.5194,1.2833,0;-1.7215,2.4666,1.4001;0,2.3251,3.3762;-1.9008,2.04,4.2052;1.7215,-2.4666,1.4001;1.9008,-2.04,4.2052;0,-2.3251,3.3762;/R:/0/N:8,17,1,26,29,23,20,12,15,13,11,14,10,28,30,16,18,7,3,6,4,27,31,9,19,2,5,24,25,21,22/E:(1,2)(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)/CRV:4.7,5.7,6.7,7.7,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3 0.0438557 0.0411057 0.0236127 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 922 922 922 922 922 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 46360 NPrTT= 172613 LenC2= 37459 LenP2D= 86953. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 824 RedAO= T EigKep= 5.43D-04 NBF= 227 187 193 217 NBsUse= 824 1.00D-06 EigRej= -1.00D+00 NBFU= 227 187 193 217 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 927 926 926 926 927 MxSgAt= 31 MxSgA2= 31. 1 = 3.30D-02 ExpMax= 9.18D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (BU)|(AG)|(AU)|(BG)|(BU)|(AG)|(AG)|(BU)|(BG)|(AU)|(BU)|(AG)|(AG)|(AU)|(BG)|(BU)|(BU)|(AG)|(AU)|(AG)|(BG)|(AU)|(BU)|(AG)|(BU)|(AG)|(BG)|(BU)|(AU)|(AG)|(BU)|(AG)|(BG)|(AU)|(BU)|(AG)|(AU)|(AG)|(BU)|(BG)|(BU)|(AG)|(AU)|(AG)|(AU)|(BG)|(BU)|(AG)|(BU)|(AG)|(BG)|(AU)|(BU)|(AG)|(BG)|(BU)|(AU)|(AG)|(AU)|(BG)|(AG)|(BU)|(BG)|(BU)|(AU)|(AG)|(AG)|(BU)|(AU)|(AG)|(BG)|(BU)|(BG)|(AU)|(AG)|(BU)|(AG)|(AU)|(BU)|(BG)|(BU)|(AU)|(AG)|(BG)|(AG)|(BU)|(AG)|(BG)|(BU)|(AU)|(AU)|(AG)|(BG)|(BU)|(BU)|(BG)|(AG)|(AU)|(BG)|(AU)|(BU)|(AG)|(AU)|(AG)|(BG)|(BU)|(BG)|(BU)|(AU)|(BU)|(BG)|(AG)|(BG)|(AU)|(BU)|(AG)|(BG)|(AU)|(BU)|(AG)|(AG)|(BU)|(AU)|(BG)|(AG)|(AU)|(AG)|(BU)|(AG)|(BG)|(AU)|(BU)|(AG)|(BU)|(BG)|(AG)|(AU)|(AU)|(BG)|(AU)|(BU)|(BU)|(AG)|(BU)|(BG)|(AU)|(BU)|(BG)|(AG)|(BU)|(AU)|(AG)|(BG)|(BU)|(AG)|(BU)|(AG)|(AU)|(BG)|(BU)|(AU)|(AG)|(AG)|(AU)|(BG)|(BU)|(AU)|(AG)|(BU)|(AG)|(BG)|(BU)|(BG)|(AG)|(AU)|(BU)|(AU)|(AG)|(AG)|(BG)|(AG)|(BU)|(AU)|(BU)|(BG)|(BU)|(AU)|(BU)|(AG)|(BG)|(AG)|(BU)|(AG)|(AU)|(BG)|(AG)|(BU)|(AG)|(AU)|(BG)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(AU)|(BU)|(BG)|(AG)|(AG)|(AU)|(BU)|(BG)|(BU)|(BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(BG)|(BU)|(BU)|(AU)|(AU)|(AG)|(BG)|(AG)|(BG)|(BU)|(AG)|(BG)|(BU)|(AU)|(BU)|(AU)|(BG)|(AG)|(BG)|(AG)|(BU)|(AU)|(BU) 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NGot= 2621440000 LenX= 2619580238 LenY= 2618671076 Requested convergence on RMS density matrix=1.00D-08 within 350 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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(BU)|(AG)|(AG)|(BU)|(AU)|(BG)|(BU)|(AG)|(AG)|(BU)|(AU)|(BG)|(BU)|(AG)|(AG)|(BU)|(AU)|(BG)|(AU)|(AG)|(BU)|(AG)|(BG)|(AU)|(BU)|(AG)|(BU)|(AG)|(BG)|(AU)|(BU)|(AG)|(BU)|(AG)|(BG)|(AU)|(BU)|(AG)|(AU)|(AG)|(BU)|(BG)|(AU)|(AG)|(BU)|(BG)|(AU)|(AG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AG)|(AG)|(BU)|(BG)|(AU)|(BG)|(AU)|(AU)|(AG)|(BG)|(BU)|(BG)|(AU)|(AG)|(BU)|(BU)|(AU)|(BG)|(AG)|(BG)|(AU)|(BU)|(AG)|(AG)|(BU)|(BG)|(AU)|(BU)|(AG)|(BG)|(BU)|(AU)|(AG)|(AU)|(AG)|(BG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(BG)|(AU)|(BU)|(BG)|(AU)|(AG)|(AU)|(AG)|(BG)|(BU)|(BG)|(BU)|(BG)|(AU)|(BU)|(AG)|(BU)|(AG)|(AU)|(BG)|(BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(BG)|(AU)|(AU)|(AG)|(AG)|(BU)|(AG)|(BU)|(AG)|(AU)|(BG)|(AU)|(BG)|(BU)|(AG)|(AU)|(AG)|(BG)|(AU)|(BU)|(BG)|(AU)|(BU)|(BU)|(BG)|(BU)|(AG)|(BU)|(AU)|(AG)|(BG)|(BU)|(AG)|(BU)|(AG)|(AU)|(BU)|(BG)|(AG)|(BU)|(AU)|(AG)|(BG)|(AU)|(AG)|(BU)|(AU)|(AG)|(BG)|(BU)|(AG)|(BU)|(AG)|(BG)|(BU)|(AU)|(AG)|(AU)|(AU)|(BU)|(BG)|(AG)|(BG)|(BU)|(AG)|(AU)|(AG)|(BG)|(BU)|(AG)|(BU)|(BU)|(BG)|(AU)|(AG)|(BG)|(AU)|(AG)|(BU)|(BG)|(AG)|(AU)|(AU)|(AG)|(BU)|(BG)|(BU)|(BG)|(AG)|(AU)|(BU)|(AU)|(AG)|(AU)|(BG)|(BU)|(AG)|(BG)|(BU)|(BG)|(BU)|(AU)|(AG)|(AG)|(BG)|(BU)|(AU)|(BG)|(BU)|(AG)|(BU)|(AU)|(AG)|(BU)|(BG)|(AU)|(BG)|(BU)|(AG)|(BG)|(AU)|(AG) (BU)|(AG)|(AG)|(BU)|(AU)|(BG)|(BU)|(AG)|(AG)|(BU)|(AU)|(BG)|(BU)|(AG)|(AG)|(BU)|(AU)|(BG)|(AU)|(AG)|(BU)|(AG)|(BG)|(AU)|(BU)|(AG)|(BU)|(AG)|(BG)|(AU)|(BU)|(AG)|(BU)|(AG)|(BG)|(AU)|(BU)|(AG)|(AU)|(AG)|(BU)|(BG)|(AU)|(AG)|(BU)|(BG)|(AU)|(AG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AG)|(AG)|(BU)|(BG)|(AU)|(BG)|(AU)|(AU)|(AG)|(BG)|(BU)|(BG)|(AU)|(AG)|(BU)|(BU)|(AU)|(BG)|(AG)|(BG)|(AU)|(BU)|(AG)|(AG)|(BU)|(BG)|(AU)|(BU)|(AG)|(BG)|(BU)|(AU)|(AG)|(AU)|(AG)|(BG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(BG)|(AU)|(BU)|(BG)|(AU)|(AG)|(AU)|(AG)|(BG)|(BU)|(BG)|(BU)|(BG)|(AU)|(BU)|(AG)|(BU)|(AG)|(AU)|(BG)|(BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(BG)|(AU)|(AU)|(AG)|(AG)|(BU)|(AG)|(BU)|(AG)|(AU)|(BG)|(AU)|(BG)|(BU)|(AG)|(AU)|(AG)|(BG)|(AU)|(BU)|(BG)|(AU)|(BU)|(BU)|(BG)|(BU)|(AG)|(BU)|(AU)|(AG)|(BG)|(BU)|(AG)|(BU)|(AG)|(AU)|(BU)|(BG)|(AG)|(BU)|(AU)|(AG)|(BG)|(AU)|(AG)|(BU)|(AU)|(AG)|(BG)|(BU)|(AG)|(BU)|(AG)|(BG)|(BU)|(AU)|(AG)|(AU)|(AU)|(BU)|(BG)|(AG)|(BG)|(BU)|(AG)|(AU)|(AG)|(BG)|(BU)|(AG)|(BU)|(BU)|(BG)|(AU)|(AG)|(BG)|(AU)|(AG)|(BU)|(BG)|(AG)|(AU)|(AU)|(AG)|(BU)|(BG)|(BU)|(BG)|(AG)|(AU)|(BU)|(AU)|(AG)|(AU)|(BG)|(BU)|(AG)|(BG)|(BU)|(BG)|(BU)|(AU)|(AG)|(AG)|(BG)|(BU)|(AU)|(BG)|(BU)|(AG)|(BU)|(AU)|(AG)|(BU)|(BG)|(AU)|(BG)|(BU)|(AG)|(BG)|(AU)|(AG) 0 1-AG -10032.1160712 0. 0. 0. 7.548E-9 2.419E-5 109.0059105,0.6924685,-109.698379,111.9585909,0.,0. C02H [O(Mo1),C2(S1Mo1.Mo1S1),SGH(S6),X(Mo4S16)] 0. 0. 0. 0.000000000 0.000000000 0.000000001 0.000016521 0.000047079 -0.000000000 0.000000302 0.000021836 0.000034133 0.000000302 0.000021838 -0.000034134 -0.000016519 -0.000047079 0.000000002 -0.000000302 -0.000021837 -0.000034134 -0.000000301 -0.000021837 0.000034134 -0.000000000 -0.000000000 -0.000040049 -0.000023833 -0.000001131 -0.000002950 -0.000040140 0.000002568 0.000000799 -0.000040140 0.000002570 -0.000000800 -0.000000000 -0.000000000 0.000015038 0.000040140 -0.000002568 -0.000000799 0.000040140 -0.000002569 0.000000799 0.000000000 0.000000000 -0.000015039 0.000051877 0.000014560 0.000034924 -0.000000000 -0.000000000 0.000040050 -0.000051877 -0.000014560 0.000034923 0.000023832 0.000001131 -0.000002950 -0.000008190 -0.000029516 -0.000024244 -0.000016661 -0.000026571 0.000000001 -0.000027377 -0.000046742 0.000000001 0.000008190 0.000029517 -0.000024242 0.000027375 0.000046742 -0.000000000 0.000016661 0.000026572 -0.000000000 0.000008190 0.000029516 0.000024242 -0.000023834 -0.000001131 0.000002950 0.000051877 0.000014560 -0.000034924 -0.000008189 -0.000029519 0.000024242 -0.000051877 -0.000014560 -0.000034923 0.000023833 0.000001132 0.000002950 1441.140000000001 AuxInfo=1/0/N:1;8;17;20;23;26;29;9,16;18,19;21,22;24,25;27,28;30,31;2;3;4;5;6;7;10;11;12;13;14;15/E:;;;;;;;6*(1,2);;;;;;;;;;;;/CRV:;;;;;;;6*1.1,2.1;;;;;;;;;;;;/rA:31nMoS3S3S3S3S3S3MoS3S1S1S1S1S1S1S1MoS1S3MoS3S3MoS3S3MoS3S1MoS1S3/rB:s1;s1;s1;s1;s1;s1;s3s7;;;;s8;;;;s9;s4s6s9s15;;s17s18;s4s5s10s19;s20;s20s21;s2s6s9s14;s23;s23s24;s2s7s13s23s24s25;s8s26;s27;s3s5s11s20s21s22;;s8s29s30;/rC:;-.1362,2.5145,0;1.6018,.2297,1.8896;1.6018,.2297,-1.8896;.1362,-2.5145,0;-1.6018,-.2297,-1.8896;-1.6018,-.2297,1.8896;0,0,3.9801;-.2554,2.3111,-3.3762;2.1567,-4.4405,-2.1117;2.1567,-4.4405,2.1117;0,0,6.2166;-2.1567,4.4405,2.1117;-2.1567,4.4405,-2.1117;0,0,-6.2166;-2.1133,1.8188,-4.2052;0,0,-3.9801;2.1133,-1.8188,-4.2052;.2554,-2.3111,-3.3762;1.982,-2.2625,-1.4001;3.639,-.8889,0;3.936,-2.9327,0;-1.982,2.2625,-1.4001;-3.936,2.9327,0;-3.639,.8889,0;-1.982,2.2625,1.4001;-.2554,2.3111,3.3762;-2.1133,1.8188,4.2052;1.982,-2.2625,1.4001;2.1133,-1.8188,4.2052;.2554,-2.3111,3.3762;/R:/0/N:8,17,1,26,29,23,20,12,15,13,11,14,10,28,30,16,18,7,3,6,4,27,31,9,19,2,5,24,25,21,22/E:(1,2)(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)/CRV:4.7,5.7,6.7,7.7,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3 Gaussian 16 GINC-O0096 RABBANI15 Title Card Required ES64L-G16RevA.03 22 C2H[O(Mo),C2(SMo.MoS),SGH(S6),X(Mo4S16)] UM06L Gen/Auto Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM06L/Gen/Auto Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1441.140000000001 AuxInfo=1/0/N:1;8;17;20;23;26;29;9,16;18,19;21,22;24,25;27,28;30,31;2;3;4;5;6;7;10;11;12;13;14;15/E:;;;;;;;6*(1,2);;;;;;;;;;;;/CRV:;;;;;;;6*1.1,2.1;;;;;;;;;;;;/rA:31nMoS3S3S3S3S3S3MoS3S1S1S1S1S1S1S1MoS1S3MoS3S3MoS3S3MoS3S1MoS1S3/rB:s1;s1;s1;s1;s1;s1;s3s7;;;;s8;;;;s9;s4s6s9s15;;s17s18;s4s5s10s19;s20;s20s21;s2s6s9s14;s23;s23s24;s2s7s13s23s24s25;s8s26;s27;s3s5s11s20s21s22;;s8s29s30;/rC:;-.1362,2.5145,0;1.6018,.2297,1.8896;1.6018,.2297,-1.8896;.1362,-2.5145,0;-1.6018,-.2297,-1.8896;-1.6018,-.2297,1.8896;0,0,3.9801;-.2554,2.3111,-3.3762;2.1567,-4.4405,-2.1117;2.1567,-4.4405,2.1117;0,0,6.2166;-2.1567,4.4405,2.1117;-2.1567,4.4405,-2.1117;0,0,-6.2166;-2.1133,1.8188,-4.2052;0,0,-3.9801;2.1133,-1.8188,-4.2052;.2554,-2.3111,-3.3762;1.982,-2.2625,-1.4001;3.639,-.8889,0;3.936,-2.9327,0;-1.982,2.2625,-1.4001;-3.936,2.9327,0;-3.639,.8889,0;-1.982,2.2625,1.4001;-.2554,2.3111,3.3762;-2.1133,1.8188,4.2052;1.982,-2.2625,1.4001;2.1133,-1.8188,4.2052;.2554,-2.3111,3.3762;/R:/0/N:8,17,1,26,29,23,20,12,15,13,11,14,10,28,30,16,18,7,3,6,4,27,31,9,19,2,5,24,25,21,22/E:(1,2)(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)/CRV:4.7,5.7,6.7,7.7,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3 Title Card Required Redundant internal coordinates found in file. (old form). 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 98 32 32 32 32 32 32 98 32 32 32 32 32 32 32 32 98 32 32 98 32 32 98 32 32 98 32 32 98 32 32 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.6400000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 (Enter /usr/local/gaussian/g16a03/g16/l101.exe) Structure from the checkpoint file: "01.chk" Berny optimization. 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 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 8 8 9 9 9 10 11 13 14 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 26 26 27 29 29 30 2 3 4 5 6 7 23 26 8 29 17 20 20 29 17 23 8 26 12 27 28 30 31 16 17 23 20 29 26 23 17 17 23 18 19 19 20 20 21 22 22 29 29 24 25 25 26 26 27 28 28 30 31 31 2.5182 2.4878 2.4878 2.5182 2.4878 2.4878 2.3304 2.3304 2.6436 2.5681 2.6436 2.5681 2.3304 2.3304 2.6436 2.5681 2.6436 2.5681 2.2366 2.4023 2.7973 2.7973 2.4023 2.0932 2.4023 2.6246 2.2979 2.2979 2.2979 2.2979 2.2366 2.7973 2.843 2.7973 2.4023 2.0932 2.843 2.6246 2.5676 2.4955 2.0653 2.5676 2.4955 2.4955 2.5676 2.0653 2.4955 2.5676 2.6246 2.843 2.0932 2.843 2.6246 2.0932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 2 2 3 3 3 4 4 5 5 6 1 1 23 1 1 8 1 1 17 1 1 20 1 1 17 1 1 8 3 3 3 3 3 3 7 7 7 7 7 12 12 12 12 27 27 28 28 17 17 4 4 4 4 4 4 6 6 6 6 6 9 9 9 15 15 15 16 16 17 17 4 4 4 4 4 4 5 5 5 5 5 10 10 10 10 18 18 19 20 20 2 2 2 2 2 2 6 6 6 6 6 9 9 14 14 14 16 16 23 23 2 2 2 2 2 2 7 7 7 7 7 13 13 13 13 24 24 25 8 8 3 3 3 3 3 3 5 5 5 5 5 11 11 11 11 21 22 22 8 8 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 31 3 4 6 7 4 5 7 5 6 6 7 7 23 26 26 8 29 29 17 20 20 20 29 29 17 23 23 8 26 26 7 12 27 28 30 31 12 27 28 30 31 27 28 30 31 30 31 30 31 23 23 6 9 15 16 18 19 9 15 16 18 19 15 18 19 16 18 19 18 19 20 20 5 10 18 19 21 22 10 18 19 21 22 18 19 21 22 21 22 22 29 29 6 9 14 16 24 25 9 14 16 24 25 14 24 16 24 25 24 25 26 26 7 13 24 25 27 28 13 24 25 27 28 24 25 27 28 27 28 28 26 26 5 11 21 22 30 31 11 21 22 30 31 21 22 30 31 30 30 31 29 29 86.7121 86.7121 93.2879 93.2879 98.8474 93.2879 81.1526 93.2879 81.1526 86.7121 86.7121 98.8474 86.2664 86.2664 73.855 101.6809 82.0079 98.9809 101.6809 82.0079 98.9809 86.2664 86.2664 73.855 101.6809 82.0079 98.9809 101.6809 82.0079 98.9809 75.4856 142.2572 77.4123 117.7046 70.2671 79.6531 142.2572 79.6531 70.2671 117.7046 77.4123 104.5583 85.384 85.384 104.5583 136.5578 150.8834 170.7681 136.5578 103.97 89.2654 75.4856 77.4123 142.2572 117.7046 70.2671 79.6531 79.6531 142.2572 70.2671 117.7046 77.4123 104.5583 136.5578 150.8834 85.384 85.384 104.5583 170.7681 136.5578 89.2654 103.97 95.8649 150.6927 70.5689 77.1175 71.3557 118.9131 98.2667 130.2598 85.9458 103.968 104.7173 80.7266 78.4227 128.819 81.9343 115.1322 124.0089 158.8381 66.0884 68.2577 95.8649 85.9458 98.2667 130.2598 104.7173 103.968 77.1175 150.6927 70.5689 118.9131 71.3557 78.4227 158.8381 80.7266 81.9343 128.819 124.0089 115.1322 68.2577 66.0884 95.8649 98.2667 104.7173 103.968 85.9458 130.2598 150.6927 118.9131 71.3557 77.1175 70.5689 81.9343 128.819 78.4227 80.7266 158.8381 124.0089 115.1322 103.97 89.2654 95.8649 150.6927 71.3557 118.9131 70.5689 77.1175 98.2667 103.968 104.7173 130.2598 85.9458 128.819 81.9343 80.7266 78.4227 115.1322 124.0089 158.8381 89.2654 103.97 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate 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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 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 2 3 4 19 9 25 21 2 3 4 19 9 25 21 1 1 1 20 23 26 29 1 1 1 20 23 26 29 5 6 7 21 25 27 31 5 6 7 21 25 27 31 3 2 2 4 2 2 3 3 2 2 4 2 2 3 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 180.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0 180.0 148.4732 189.9138 189.9138 148.4732 180.0 180.0 180.0 187.2612 211.2082 211.2082 187.2612 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 3 3 4 4 6 6 7 7 23 23 26 26 2 2 4 4 5 5 7 7 8 8 29 29 2 2 3 3 5 5 6 6 17 17 20 20 3 3 4 4 6 6 7 7 2 2 4 4 5 5 7 7 2 2 3 3 5 5 6 6 1 1 1 1 1 1 26 26 26 26 26 26 1 1 1 1 1 1 23 23 23 23 23 23 1 1 1 1 1 1 29 29 29 29 29 29 1 1 1 1 1 1 8 8 8 8 8 8 1 1 1 1 1 1 20 20 20 20 20 20 1 1 1 1 1 1 17 17 17 17 17 17 1 1 1 1 1 1 29 29 29 29 29 29 1 1 1 1 1 1 20 20 20 20 20 20 1 1 1 1 1 1 23 23 23 23 23 23 1 1 1 1 1 1 17 17 17 17 17 17 1 1 1 1 1 1 26 26 26 26 26 26 1 1 1 1 1 1 8 8 8 8 8 8 3 7 12 30 31 3 7 12 30 31 3 7 12 27 28 3 7 12 27 28 23 23 23 23 23 17 17 17 17 17 23 23 23 23 23 17 17 17 17 17 4 6 9 15 16 4 6 9 15 16 17 17 17 17 17 17 17 17 17 17 4 5 10 18 4 5 10 18 19 20 20 20 20 20 20 20 20 20 20 2 6 9 14 16 2 6 14 16 23 23 23 23 23 23 23 23 23 23 2 7 13 24 2 7 13 24 25 3 5 11 21 22 3 5 11 22 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 3 3 3 3 1 1 1 1 1 1 1 1 4 4 4 4 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 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 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 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 25 25 25 25 25 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 2 2 2 2 2 2 2 2 5 5 5 5 3 3 3 3 3 3 3 3 6 6 6 6 4 4 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 8 8 8 8 8 8 8 8 8 8 8 8 29 29 29 29 29 29 29 29 29 29 29 29 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 29 29 29 29 29 29 29 29 29 29 29 29 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 23 23 23 8 8 8 8 8 8 8 8 8 8 8 8 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 28 28 28 28 28 30 30 30 30 30 31 31 31 31 31 17 17 17 17 17 23 23 23 23 25 17 17 17 17 17 23 23 23 23 23 18 18 18 18 18 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 22 22 22 22 22 29 29 29 29 31 29 29 29 29 29 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 28 28 28 28 28 30 30 30 30 30 31 31 31 31 23 26 23 26 23 26 23 26 20 29 20 29 8 29 8 29 8 29 8 29 17 23 17 23 17 20 17 20 17 20 17 20 8 26 8 26 20 29 20 29 20 29 20 29 17 23 17 23 17 23 17 23 8 26 8 26 8 26 8 26 6 9 14 16 24 25 6 9 14 16 24 25 7 13 24 25 27 28 7 13 24 25 27 28 7 12 27 28 30 31 7 12 27 28 30 31 5 11 21 22 30 31 5 11 21 22 30 31 6 9 15 16 18 19 6 9 15 16 18 19 5 10 18 19 21 22 5 10 18 19 21 22 4 10 18 19 21 22 4 10 18 19 21 22 3 11 21 22 30 31 3 11 21 22 30 31 4 9 15 16 18 19 4 9 15 16 18 19 2 9 14 16 24 25 2 9 14 16 24 25 3 12 27 28 30 31 3 12 27 28 30 31 2 13 24 25 27 28 2 13 24 25 27 28 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 4 6 15 18 19 2 6 14 24 26 4 6 15 18 19 2 6 14 24 25 20 20 20 20 20 20 20 20 20 20 4 5 10 21 22 4 5 10 22 29 29 29 29 29 29 29 29 29 29 3 5 11 30 8 3 5 11 30 31 26 26 26 26 26 26 26 26 26 2 7 13 27 28 2 7 13 28 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 -167.485 -93.4467 93.4467 167.485 12.515 86.5533 -86.5533 -12.515 105.9617 180.0 180.0 -105.9617 93.8464 -168.5717 180.0 -82.4181 -86.1536 11.4283 0.0 97.5819 180.0 82.4181 -82.4181 180.0 -93.8464 168.5717 180.0 82.4181 86.1536 -11.4283 0.0 -97.5819 180.0 -82.4181 82.4181 180.0 -86.5533 -12.515 12.515 86.5533 93.4467 167.485 -167.485 -93.4467 86.1536 -11.4283 0.0 -97.5819 -93.8464 168.5717 180.0 82.4181 -86.1536 11.4283 0.0 97.5819 93.8464 -168.5717 180.0 -82.4181 -12.1617 -88.7488 -166.4151 -81.5984 109.8096 60.043 -99.3505 -175.9376 106.3961 -168.7872 22.6208 -27.1458 12.1617 166.4151 -109.8096 -60.043 88.7488 81.5984 99.3505 -106.3961 -22.6208 27.1458 175.9376 168.7872 0.0 180.0 -82.3981 -58.0031 127.0896 79.5386 -83.6233 96.3767 -166.0214 -141.6264 43.4663 -4.0847 -12.4087 -130.9814 90.3844 97.9862 -143.1509 -96.8768 88.2405 -30.3322 -168.9664 -161.3646 -42.5017 3.7724 0.0 82.3981 180.0 58.0031 -127.0896 -79.5386 83.6233 166.0214 -96.3767 141.6264 -43.4663 4.0847 12.4087 130.9814 143.1509 96.8768 -90.3844 -97.9862 -88.2405 30.3322 42.5017 -3.7724 168.9664 161.3646 -12.1617 -166.4151 -81.5984 -88.7488 60.043 109.8096 -99.3505 106.3961 -168.7872 -175.9376 -27.1458 22.6208 12.1617 166.4151 -60.043 -109.8096 81.5984 88.7488 99.3505 -106.3961 27.1458 -22.6208 168.7872 175.9376 0.0 -79.5386 180.0 -127.0896 58.0031 82.3981 83.6233 4.0847 -96.3767 -43.4663 141.6264 166.0214 12.4087 96.8768 130.9814 143.1509 -97.9862 -90.3844 -88.2405 -3.7724 30.3322 42.5017 161.3646 168.9664 0.0 180.0 79.5386 127.0896 -58.0031 -82.3981 -83.6233 96.3767 -4.0847 43.4663 -141.6264 -166.0214 -12.4087 -130.9814 97.9862 90.3844 -96.8768 -143.1509 88.2405 -30.3322 -161.3646 -168.9664 3.7724 -42.5017 81.3431 4.0681 -137.4761 123.7054 42.5239 22.8502 -37.8687 171.4635 171.4635 -82.1871 -37.8687 22.8502 171.4635 -82.1871 171.4635 4.0681 81.3431 -137.4761 42.5239 123.7054 -81.3431 -4.0681 137.4761 -123.7054 -42.5239 101.1931 4.2263 -159.5039 -137.3134 126.226 -22.8502 37.8687 -171.4635 -171.4635 82.1871 41.8787 -39.1027 134.8958 -151.4642 -96.4231 37.8687 -22.8502 82.1871 -171.4635 -171.4635 -4.0681 -81.3431 -42.5239 137.4761 -123.7054 -39.1027 41.8787 134.8958 -96.4231 -151.4642 4.2263 101.1931 -159.5039 -137.3134 126.226 117.3512 25.7922 -87.1802 174.2517 83.6082 -21.8046 -118.2884 168.6867 -140.2324 -117.3512 -25.7922 87.1802 -174.2517 -126.226 -83.6082 21.8046 118.2884 -168.6867 140.2324 -21.8046 83.6082 -140.2324 -118.2884 168.6867 25.7922 117.3512 -87.1802 174.2517 21.8046 -83.6082 118.2884 140.2324 -168.6867 -25.7922 -117.3512 87.1802 -174.2517 -126.226 -101.1931 -4.2263 159.5039 137.3134 -41.8787 39.1027 -134.8958 151.4642 96.4231 39.1027 -41.8787 -134.8958 96.4231 151.4642 -4.2263 -101.1931 159.5039 137.3134 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate 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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 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00921 -0.00763 -0.00362 -0.00031 0.00061 0.00071 0.00167 0.00266 0.00441 0.00538 0.00614 0.00665 0.00693 0.00700 0.00847 0.00970 0.01043 0.01084 0.01104 0.01170 0.01174 0.01348 0.01441 0.01678 0.01690 0.01793 0.01943 0.01988 0.02039 0.02161 0.02180 0.02245 0.02392 0.02462 0.02514 0.02570 0.02748 0.02751 0.02778 0.02842 0.02935 0.03212 0.03263 0.03304 0.03504 0.03523 0.03613 0.03642 0.03985 0.04053 0.04392 0.04432 0.04861 0.04897 0.04958 0.05060 0.05171 0.05617 0.05695 0.05754 0.05780 0.05893 0.06045 0.07140 0.07197 0.07739 0.07911 0.08208 0.08225 0.08265 0.08511 0.09383 0.10031 0.10110 0.10307 0.10477 0.10723 0.10862 0.11152 0.12625 0.12638 0.13512 0.13640 0.14482 0.14862 0.16656 0.17063 Angle between quadratic step and forces= 43.44 degrees. 1 2 0.00016023 0.00000001 0.00000002 0.00000001 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 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 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 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-1.71018 -1.57750 -1.53997 -0.06574 0.52950 0.74197 2.81654 2.94921 0.00000 3.14159 1.38815 2.21794 -1.01259 -1.43827 -1.45932 1.68227 -0.07117 0.75862 -2.47191 -2.89760 -0.21650 -2.28597 1.71018 1.57750 -1.69073 -2.49844 1.53997 -0.52950 -2.81654 -2.94921 0.06574 -0.74197 1.41990 0.07090 -2.39938 2.15925 0.74222 0.39895 -0.66121 2.99252 2.99252 -1.43471 -0.66121 0.39895 2.99252 -1.43471 2.99252 0.07090 1.41990 -2.39938 0.74222 2.15925 -1.41990 -0.07090 2.39938 -2.15925 -0.74222 1.76613 0.07364 -2.78401 -2.39704 2.20288 -0.39895 0.66121 -2.99252 -2.99252 1.43471 0.73094 -0.68254 2.35428 -2.64362 -1.68294 0.66121 -0.39895 1.43471 -2.99252 -2.99252 -0.07090 -1.41990 -0.74222 2.39938 -2.15925 -0.68254 0.73094 2.35428 -1.68294 -2.64362 0.07364 1.76613 -2.78401 -2.39704 2.20288 2.04814 0.45001 -1.52153 3.04120 1.45913 -0.38072 -2.06457 2.94403 -2.44723 -2.04814 -0.45001 1.52153 -3.04120 -2.20288 -1.45913 0.38072 2.06457 -2.94403 2.44723 -0.38072 1.45913 -2.44723 -2.06457 2.94403 0.45001 2.04814 -1.52153 3.04120 0.38072 -1.45913 2.06457 2.44723 -2.94403 -0.45001 -2.04814 1.52153 -3.04120 -2.20288 -1.76613 -0.07364 2.78401 2.39704 -0.73094 0.68254 -2.35428 2.64362 1.68294 0.68254 -0.73094 -2.35428 1.68294 2.64362 -0.07364 -1.76613 2.78401 2.39704 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.001101 0.000160 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.037279e-07 Optimization completed. -- Stationary point found. 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 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 8 8 9 9 9 10 11 13 14 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 26 26 27 29 29 30 2 3 4 5 6 7 23 26 8 29 17 20 20 29 17 23 8 26 12 27 28 30 31 16 17 23 20 29 26 23 17 17 23 18 19 19 20 20 21 22 22 29 29 24 25 25 26 26 27 28 28 30 31 31 2.5182 2.4878 2.4878 2.5182 2.4878 2.4878 2.3304 2.3304 2.6436 2.5681 2.6436 2.5681 2.3304 2.3304 2.6436 2.5681 2.6436 2.5681 2.2366 2.4023 2.7973 2.7973 2.4023 2.0932 2.4023 2.6246 2.2979 2.2979 2.2979 2.2979 2.2366 2.7973 2.843 2.7973 2.4023 2.0932 2.843 2.6246 2.5676 2.4955 2.0653 2.5676 2.4955 2.4955 2.5676 2.0653 2.4955 2.5676 2.6246 2.843 2.0932 2.843 2.6246 2.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 2 3 3 3 4 4 5 5 6 1 1 23 1 1 8 1 1 17 1 1 20 1 1 17 1 1 8 3 3 3 3 3 3 7 7 7 7 7 12 12 12 12 27 27 28 28 17 17 4 4 4 4 4 4 6 6 6 6 6 9 9 9 15 15 15 16 16 17 17 4 4 4 4 4 4 5 5 5 5 5 10 10 10 10 18 18 19 20 20 2 2 2 2 2 2 6 6 6 6 6 9 9 14 14 14 16 16 23 23 2 2 2 2 2 2 7 7 7 7 7 13 13 13 13 24 24 25 8 8 3 3 3 3 3 3 5 5 5 5 5 11 11 11 11 21 22 22 8 8 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 31 3 4 6 7 4 5 7 5 6 6 7 7 23 26 26 8 29 29 17 20 20 20 29 29 17 23 23 8 26 26 7 12 27 28 30 31 12 27 28 30 31 27 28 30 31 30 31 30 31 23 23 6 9 15 16 18 19 9 15 16 18 19 15 18 19 16 18 19 18 19 20 20 5 10 18 19 21 22 10 18 19 21 22 18 19 21 22 21 22 22 29 29 6 9 14 16 24 25 9 14 16 24 25 14 24 16 24 25 24 25 26 26 7 13 24 25 27 28 13 24 25 27 28 24 25 27 28 27 28 28 26 26 5 11 21 22 30 31 11 21 22 30 31 21 22 30 31 30 30 31 29 29 86.7121 86.7121 93.2879 93.2879 98.8474 93.2879 81.1526 93.2879 81.1526 86.7121 86.7121 98.8474 86.2664 86.2664 73.855 101.6809 82.0079 98.9809 101.6809 82.0079 98.9809 86.2664 86.2664 73.855 101.6809 82.0079 98.9809 101.6809 82.0079 98.9809 75.4856 142.2572 77.4123 117.7046 70.2671 79.6531 142.2572 79.6531 70.2671 117.7046 77.4123 104.5583 85.384 85.384 104.5583 136.5578 150.8834 170.7681 136.5578 103.97 89.2654 75.4856 77.4123 142.2572 117.7046 70.2671 79.6531 79.6531 142.2572 70.2671 117.7046 77.4123 104.5583 136.5578 150.8834 85.384 85.384 104.5583 170.7681 136.5578 89.2654 103.97 95.8649 150.6927 70.5689 77.1175 71.3557 118.9131 98.2667 130.2598 85.9458 103.968 104.7173 80.7266 78.4227 128.819 81.9343 115.1322 124.0089 158.8381 66.0884 68.2577 95.8649 85.9458 98.2667 130.2598 104.7173 103.968 77.1175 150.6927 70.5689 118.9131 71.3557 78.4227 158.8381 80.7266 81.9343 128.819 124.0089 115.1322 68.2577 66.0884 95.8649 98.2667 104.7173 103.968 85.9458 130.2598 150.6927 118.9131 71.3557 77.1175 70.5689 81.9343 128.819 78.4227 80.7266 158.8381 124.0089 115.1322 103.97 89.2654 95.8649 150.6927 71.3557 118.9131 70.5689 77.1175 98.2667 103.968 104.7173 130.2598 85.9458 128.819 81.9343 80.7266 78.4227 115.1322 124.0089 158.8381 89.2654 103.97 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 2 3 4 19 9 25 21 2 3 4 19 9 25 1 1 1 20 23 26 29 1 1 1 20 23 26 5 6 7 21 25 27 31 5 6 7 21 25 27 3 2 2 4 2 2 3 3 2 2 4 2 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0 180.0 148.4732 189.9138 189.9138 148.4732 180.0 180.0 180.0 187.2612 211.2082 211.2082 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 3 3 4 4 6 6 7 7 23 23 26 26 2 2 4 4 5 5 7 7 8 8 29 29 2 2 3 3 5 5 6 6 17 17 20 20 3 3 4 4 6 6 7 7 2 2 4 4 5 5 7 7 2 2 3 3 5 5 6 6 1 1 1 1 1 1 26 26 26 26 26 26 1 1 1 1 1 1 23 23 23 23 23 23 1 1 1 1 1 1 29 29 29 29 29 29 1 1 1 1 1 1 8 8 8 8 8 8 1 1 1 1 1 1 20 20 20 20 20 20 1 1 1 1 1 1 17 17 17 17 17 17 1 1 1 1 1 1 29 29 29 29 29 29 1 1 1 1 1 1 20 20 20 20 20 20 1 1 1 1 1 1 23 23 23 23 23 23 1 1 1 1 1 1 17 17 17 17 17 17 1 1 1 1 1 1 26 26 26 26 26 26 1 1 1 1 1 1 8 8 8 8 8 8 3 7 12 30 31 3 7 12 30 31 3 7 12 27 28 3 7 12 27 28 23 23 23 23 23 17 17 17 17 17 23 23 23 23 23 17 17 17 17 17 4 6 9 15 16 4 6 9 15 16 17 17 17 17 17 17 17 17 17 17 4 5 10 18 4 5 10 18 19 20 20 20 20 20 20 20 20 20 20 2 6 9 14 16 2 6 14 16 23 23 23 23 23 23 23 23 23 23 2 7 13 24 2 7 13 24 25 3 5 11 21 22 3 5 11 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 3 3 3 3 1 1 1 1 1 1 1 1 4 4 4 4 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 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 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 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 25 25 25 25 25 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 2 2 2 2 2 2 2 2 5 5 5 5 3 3 3 3 3 3 3 3 6 6 6 6 4 4 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 8 8 8 8 8 8 8 8 8 8 8 8 29 29 29 29 29 29 29 29 29 29 29 29 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 29 29 29 29 29 29 29 29 29 29 29 29 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 23 23 23 8 8 8 8 8 8 8 8 8 8 8 8 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 28 28 28 28 28 30 30 30 30 30 31 31 31 31 31 17 17 17 17 17 23 23 23 23 25 17 17 17 17 17 23 23 23 23 23 18 18 18 18 18 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 22 22 22 22 22 29 29 29 29 31 29 29 29 29 29 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 28 28 28 28 28 30 30 30 30 30 31 31 31 23 26 23 26 23 26 23 26 20 29 20 29 8 29 8 29 8 29 8 29 17 23 17 23 17 20 17 20 17 20 17 20 8 26 8 26 20 29 20 29 20 29 20 29 17 23 17 23 17 23 17 23 8 26 8 26 8 26 8 26 6 9 14 16 24 25 6 9 14 16 24 25 7 13 24 25 27 28 7 13 24 25 27 28 7 12 27 28 30 31 7 12 27 28 30 31 5 11 21 22 30 31 5 11 21 22 30 31 6 9 15 16 18 19 6 9 15 16 18 19 5 10 18 19 21 22 5 10 18 19 21 22 4 10 18 19 21 22 4 10 18 19 21 22 3 11 21 22 30 31 3 11 21 22 30 31 4 9 15 16 18 19 4 9 15 16 18 19 2 9 14 16 24 25 2 9 14 16 24 25 3 12 27 28 30 31 3 12 27 28 30 31 2 13 24 25 27 28 2 13 24 25 27 28 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 4 6 15 18 19 2 6 14 24 26 4 6 15 18 19 2 6 14 24 25 20 20 20 20 20 20 20 20 20 20 4 5 10 21 22 4 5 10 22 29 29 29 29 29 29 29 29 29 29 3 5 11 30 8 3 5 11 30 31 26 26 26 26 26 26 26 26 26 2 7 13 27 28 2 7 13 28 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 -167.485 -93.4467 93.4467 167.485 12.515 86.5533 -86.5533 -12.515 105.9617 180.0 -180.0 -105.9617 93.8464 -168.5717 180.0 -82.4181 -86.1536 11.4283 0.0 97.5819 180.0 82.4181 -82.4181 180.0 -93.8464 168.5717 180.0 82.4181 86.1536 -11.4283 0.0 -97.5819 180.0 -82.4181 82.4181 180.0 -86.5533 -12.515 12.515 86.5533 93.4467 167.485 -167.485 -93.4467 86.1536 -11.4283 0.0 -97.5819 -93.8464 168.5717 180.0 82.4181 -86.1536 11.4283 0.0 97.5819 93.8464 -168.5717 180.0 -82.4181 -12.1617 -88.7488 -166.4151 -81.5984 109.8096 60.043 -99.3505 -175.9376 106.3961 -168.7872 22.6208 -27.1458 12.1617 166.4151 -109.8096 -60.043 88.7488 81.5984 99.3505 -106.3961 -22.6208 27.1458 175.9376 168.7872 0.0 180.0 -82.3981 -58.0031 127.0896 79.5386 -83.6233 96.3767 -166.0214 -141.6264 43.4663 -4.0847 -12.4087 -130.9814 90.3844 97.9862 -143.1509 -96.8768 88.2405 -30.3322 -168.9664 -161.3646 -42.5017 3.7724 0.0 82.3981 180.0 58.0031 -127.0896 -79.5386 83.6233 166.0214 -96.3767 141.6264 -43.4663 4.0847 12.4087 130.9814 143.1509 96.8768 -90.3844 -97.9862 -88.2405 30.3322 42.5017 -3.7724 168.9664 161.3646 -12.1617 -166.4151 -81.5984 -88.7488 60.043 109.8096 -99.3505 106.3961 -168.7872 -175.9376 -27.1458 22.6208 12.1617 166.4151 -60.043 -109.8096 81.5984 88.7488 99.3505 -106.3961 27.1458 -22.6208 168.7872 175.9376 0.0 -79.5386 180.0 -127.0896 58.0031 82.3981 83.6233 4.0847 -96.3767 -43.4663 141.6264 166.0214 12.4087 96.8768 130.9814 143.1509 -97.9862 -90.3844 -88.2405 -3.7724 30.3322 42.5017 161.3646 168.9664 0.0 180.0 79.5386 127.0896 -58.0031 -82.3981 -83.6233 96.3767 -4.0847 43.4663 -141.6264 -166.0214 -12.4087 -130.9814 97.9862 90.3844 -96.8768 -143.1509 88.2405 -30.3322 -161.3646 -168.9664 3.7724 -42.5017 81.3431 4.0681 -137.4761 123.7054 42.5239 22.8502 -37.8687 171.4635 171.4635 -82.1871 -37.8687 22.8502 171.4635 -82.1871 171.4635 4.0681 81.3431 -137.4761 42.5239 123.7054 -81.3431 -4.0681 137.4761 -123.7054 -42.5239 101.1931 4.2263 -159.5039 -137.3134 126.226 -22.8502 37.8687 -171.4635 -171.4635 82.1871 41.8787 -39.1027 134.8958 -151.4642 -96.4231 37.8687 -22.8502 82.1871 -171.4635 -171.4635 -4.0681 -81.3431 -42.5239 137.4761 -123.7054 -39.1027 41.8787 134.8958 -96.4231 -151.4642 4.2263 101.1931 -159.5039 -137.3134 126.226 117.3512 25.7922 -87.1802 174.2517 83.6082 -21.8046 -118.2884 168.6867 -140.2324 -117.3512 -25.7922 87.1802 -174.2517 -126.226 -83.6082 21.8046 118.2884 -168.6867 140.2324 -21.8046 83.6082 -140.2324 -118.2884 168.6867 25.7922 117.3512 -87.1802 174.2517 21.8046 -83.6082 118.2884 140.2324 -168.6867 -25.7922 -117.3512 87.1802 -174.2517 -126.226 -101.1931 -4.2263 159.5039 137.3134 -41.8787 39.1027 -134.8958 151.4642 96.4231 39.1027 -41.8787 -134.8958 96.4231 151.4642 -4.2263 -101.1931 159.5039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 2.518212 0.000000 2.487783 3.436836 0.000000 2.487783 3.436836 3.779142 0.000000 2.518212 5.036423 3.639927 3.639927 0.000000 2.487783 3.639927 4.975565 3.236408 3.436836 0.000000 2.487783 3.639927 3.236408 4.975565 3.436836 3.779142 0.000000 3.980055 4.709801 2.643616 6.088603 4.709801 6.088603 2.643616 0.000000 4.099395 3.384432 5.959017 3.160939 5.902413 3.237024 5.999722 7.714977 0.000000 5.369229 7.621619 6.174854 4.708258 3.500134 5.648587 6.918646 7.840863 7.280142 0.000000 5.369229 7.621619 4.708258 6.174854 3.500134 6.918646 5.648587 5.278236 9.028796 4.223479 0.000000 6.216607 6.707279 4.619721 8.266118 6.707279 8.266118 4.619721 2.236552 9.870580 9.681452 6.420211 0.000000 5.369229 3.500134 5.648587 6.918646 7.621619 6.174854 4.708258 5.278236 6.186020 10.738457 9.873029 6.420211 0.000000 5.369229 3.500134 6.918646 5.648587 7.621619 4.708258 6.174854 7.840863 3.122203 9.873029 10.738457 9.681452 4.223479 0.000000 6.216607 6.707279 8.266118 4.619721 6.707279 4.619721 8.266118 10.196661 3.670711 6.420211 9.681452 12.433213 9.681452 6.420211 0.000000 5.045576 4.698554 7.312574 4.657236 6.443761 3.133698 6.450113 8.647099 2.093184 7.860951 9.864861 10.788320 6.839471 3.355210 3.438054 0.000000 3.980055 4.709801 6.088603 2.643616 4.709801 2.643616 6.088603 7.960110 2.402267 5.278236 7.840863 10.196661 7.840863 5.278236 2.236552 2.797326 0.000000 5.045576 6.443761 6.450113 3.133698 4.698554 4.657236 7.312574 8.647099 4.832615 3.355210 6.839471 10.788320 9.864861 7.860951 3.438054 5.576507 2.797326 0.000000 4.099395 5.902413 5.999722 3.237024 3.384432 3.160939 5.959017 7.714977 4.650271 3.122203 6.186020 9.870580 9.028796 7.280142 3.670711 4.832615 2.402267 2.093184 0.000000 3.317798 5.409961 4.144597 2.568135 2.330380 4.149218 5.272416 6.163893 5.461590 2.297905 4.136057 8.189123 8.625105 7.909857 5.678576 6.426353 3.962784 2.842984 2.624604 0.000000 3.746029 5.082926 2.995327 2.995327 3.861621 5.609957 5.609957 5.465672 6.066741 4.389808 4.389808 7.258025 8.151827 8.151827 7.258025 7.622678 5.465672 4.569019 4.987004 2.567647 0.000000 4.908455 6.801157 4.361162 4.361162 3.822681 6.445482 6.445482 6.319317 7.514257 3.146205 3.146205 7.920803 9.795125 9.795125 7.920803 8.766712 6.319317 4.716598 5.033078 2.495477 2.065286 0.000000 3.317798 2.330380 5.272416 4.149218 5.409961 2.568135 4.144597 6.163893 2.624604 7.909857 8.625105 8.189123 4.136057 2.297905 5.678576 2.842984 3.962784 6.426353 5.461590 6.015812 6.594561 7.998375 0.000000 4.908455 3.822681 6.445482 6.445482 6.801157 4.361162 4.361162 6.319317 5.033078 9.795125 9.795125 7.920803 3.146205 3.146205 7.920803 4.716598 6.319317 8.766712 7.514257 7.998375 8.484451 9.816909 2.495477 0.000000 3.746029 3.861621 5.609957 5.609957 5.082926 2.995327 2.995327 5.465672 4.987004 8.151827 8.151827 7.258025 4.389808 4.389808 7.258025 4.569019 5.465672 7.622678 6.066741 6.594561 7.492059 8.484451 2.567647 2.065286 0.000000 3.317798 2.330380 4.149218 5.272416 5.409961 4.144597 2.568135 3.962784 5.079044 8.625105 7.909857 5.678576 2.297905 4.136057 8.189123 5.624343 6.163893 8.052868 6.981196 6.635596 6.594561 7.998375 2.800203 2.495477 2.567647 0.000000 4.099395 3.384432 3.160939 5.959017 5.902413 5.999722 3.237024 2.402267 6.752417 9.028796 7.280142 3.670711 3.122203 6.186020 9.870580 7.821227 7.714977 8.952337 8.198790 6.981196 6.066741 7.514257 5.079044 5.033078 4.987004 2.624604 0.000000 5.045576 4.698554 4.657236 7.312574 6.443761 6.450113 3.133698 2.797326 7.821227 9.864861 7.860951 3.438054 3.355210 6.839471 10.788320 8.410347 8.647099 10.091153 8.952337 8.052868 7.622678 8.766712 5.624343 4.716598 4.569019 2.842984 2.093184 0.000000 3.317798 5.409961 2.568135 4.144597 2.330380 5.272416 4.149218 3.962784 6.981196 4.136057 2.297905 5.678576 7.909857 8.625105 8.189123 8.052868 6.163893 5.624343 5.079044 2.800203 2.567647 2.495477 6.635596 7.998375 6.594561 6.015812 5.461590 6.426353 0.000000 5.045576 6.443761 3.133698 6.450113 4.698554 7.312574 4.657236 2.797326 8.952337 6.839471 3.355210 3.438054 7.860951 9.864861 10.788320 10.091153 8.647099 8.410347 7.821227 5.624343 4.569019 4.716598 8.052868 8.766712 7.622678 6.426353 4.832615 5.576507 2.842984 0.000000 4.099395 5.902413 3.237024 5.999722 3.384432 5.959017 3.160939 2.402267 8.198790 6.186020 3.122203 3.670711 7.280142 9.028796 9.870580 8.952337 7.714977 7.821227 6.752417 5.079044 4.987004 5.033078 6.981196 7.514257 6.066741 5.461590 4.650271 4.832615 2.624604 2.093184 0.000000 Mo7S24(6-) C2H 4 C2H 4 C2H 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1441.140000000001 AuxInfo=1/0/N:1;8;17;20;23;26;29;9,16;18,19;21,22;24,25;27,28;30,31;2;3;4;5;6;7;10;11;12;13;14;15/E:;;;;;;;6*(1,2);;;;;;;;;;;;/CRV:;;;;;;;6*1.1,2.1;;;;;;;;;;;;/rA:31nMoS3S3S3S3S3S3MoS3S1S1S1S1S1S1S1MoS1S3MoS3S3MoS3S3MoS3S1MoS1S3/rB:s1;s1;s1;s1;s1;s1;s3s7;;;;s8;;;;s9;s4s6s9s15;;s17s18;s4s5s10s19;s20;s20s21;s2s6s9s14;s23;s23s24;s2s7s13s23s24s25;s8s26;s27;s3s5s11s20s21s22;;s8s29s30;/rC:;.1408,2.5143,0;1.6174,.0523,1.8896;1.6174,.0523,-1.8896;-.1408,-2.5143,0;-1.6174,-.0523,-1.8896;-1.6174,-.0523,1.8896;0,0,3.9801;0,2.3251,-3.3762;1.6559,-4.6505,-2.1117;1.6559,-4.6505,2.1117;0,0,6.2166;-1.6559,4.6505,2.1117;-1.6559,4.6505,-2.1117;0,0,-6.2166;-1.9008,2.04,-4.2052;0,0,-3.9801;1.9008,-2.04,-4.2052;0,-2.3251,-3.3762;1.7215,-2.4666,-1.4001;3.5194,-1.2833,0;3.59,-3.3474,0;-1.7215,2.4666,-1.4001;-3.59,3.3474,0;-3.5194,1.2833,0;-1.7215,2.4666,1.4001;0,2.3251,3.3762;-1.9008,2.04,4.2052;1.7215,-2.4666,1.4001;1.9008,-2.04,4.2052;0,-2.3251,3.3762;/R:/0/N:8,17,1,26,29,23,20,12,15,13,11,14,10,28,30,16,18,7,3,6,4,27,31,9,19,2,5,24,25,21,22/E:(1,2)(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)/CRV:4.7,5.7,6.7,7.7,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3 0.0438557 0.0411057 0.0236127 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 46360 NPrTT= 172613 LenC2= 37459 LenP2D= 86953. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 824 RedAO= T EigKep= 5.43D-04 NBF= 227 187 193 217 NBsUse= 824 1.00D-06 EigRej= -1.00D+00 NBFU= 227 187 193 217 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 927 926 926 926 927 MxSgAt= 31 MxSgA2= 31. 1 Alpha Occupied (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (BG) (AU) (AU) (AG) (BG) (BU) (BG) (AU) (AG) (BU) (BU) (AU) (BG) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (BU) (AU) (AG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (BG) (AU) (AG) (AU) (AG) (BG) (BU) (BG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (AU) (AU) (AG) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (BG) (BU) (AG) (AU) (AG) (BG) (AU) (BU) (BG) (AU) (BU) (BU) (BG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BG) (AU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (AG) (BG) (BU) (AU) (AG) (AU) (AU) (BU) (BG) (AG) (BG) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (BU) (BU) (BG) (AU) (AG) (BG) (AU) (AG) (BU) (BG) (AG) (AU) (AU) (AG) (BU) (BG) (BU) (BG) (AG) (AU) (BU) (AU) (AG) (AU) (BG) (BU) (AG) (BG) (BU) (BG) (BU) (AU) (AG) (AG) (BG) (BU) (AU) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (BU) (AG) (BG) (AU) (AG) Virtual (AG) (BU) (AU) (AG) (BG) (BU) (BU) (BG) (AU) (AG) (AU) (BG) (AG) (BG) (AU) (BU) (AU) (BG) (BU) (AG) (BG) (BU) (AU) (AG) (BG) (BU) (BG) (AG) (AU) (AG) (BU) (AU) (BG) (AG) (AG) (AU) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (BG) (AU) (BG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AU) (BG) (BU) (AU) (BG) (AG) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AU) (AG) (AG) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AG) (AU) (AG) (AU) (BU) (BU) (AG) (AU) (BU) (BG) (BG) (AG) (AU) (BG) (BU) (BG) (AU) (AG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (AG) (AU) (BU) (AG) (BU) (BG) (BG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) 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(AG) (AU) (AG) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (AU) (BU) (BG) (AU) (AG) (AU) (AG) (BU) (AU) (AG) (BG) (AG) (AU) (AG) (BU) (AU) (BG) (AG) Beta Occupied (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (BG) (AU) (AU) (AG) (BG) (BU) (BG) (AU) (AG) (BU) (BU) (AU) (BG) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (BU) (AU) (AG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (BG) (AU) (AG) (AU) (AG) (BG) (BU) (BG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (AU) (AU) (AG) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (BG) (BU) (AG) (AU) (AG) (BG) (AU) (BU) (BG) (AU) (BU) (BU) (BG) (BU) 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(AG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (AG) (AU) (BU) (AG) (BU) (BG) (BG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (AG) (AG) (BG) (AU) (BU) (BU) (BG) (BG) (AG) (AU) (AU) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (AU) (BG) (BU) (AU) (BU) (BG) (AG) (BG) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (AG) (BU) (AU) (BG) (AG) (BU) (BG) (AG) (AU) (BU) (BG) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (BU) (AU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (BG) (AU) (AG) (BG) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AU) (BU) (BG) (AG) (AU) (AG) (BG) (BU) (AU) (AG) (BG) (BU) (AU) (BU) (BG) (AG) (AU) (BG) (BU) (AU) (AG) (AG) (BU) (AU) (BU) (BG) (AU) (AG) (BG) (AG) (AU) (BU) (AG) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (AU) (AU) (BU) (BG) (AG) (BU) (BG) (BU) (AU) (BU) (BG) (AG) (BU) (AU) (BG) (AG) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (BU) (AU) (AU) (AG) (BG) (AU) (BU) (BG) (AU) (BG) (AG) (BU) (AG) (BU) (BU) (BG) (AU) (AG) (AU) (BU) (AU) (BG) (AG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BG) (BU) (AU) (AU) (BG) (BU) (AU) (AG) (BU) (AU) (AG) (BG) (AU) (BU) (AG) (BG) (BG) (BU) (AU) (AG) (BU) (BG) (BU) (AG) (AU) (BG) (BU) (AU) (BU) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (AG) (BU) (AU) (AU) (BU) (BG) (BG) (AU) (AG) (BU) (BG) (AG) (BG) (BU) (AU) (AG) (BG) (BU) (AG) (AU) (BG) (AU) (AG) (AU) (BG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AU) (BG) (AG) (AU) (BG) (BU) (AG) (BG) (BU) (AG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (AG) (AU) (BG) (BU) (AU) (BU) (AU) (BG) (BU) (AG) (AG) (BG) (AU) (BG) (AG) (AU) (AG) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (BG) (BG) (AG) (AU) (BU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) (BU) (AU) (BG) (AG) (AG) (AU) (AU) (AG) (BG) (BU) (BG) (BU) (AG) (AU) (BG) (AU) (BG) (AU) (BU) (BU) (AG) (BG) (AU) (AG) (BG) (BU) (AG) (AU) (AG) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (AU) (BU) (BG) (AU) (AG) (AU) (AG) (BU) (AU) (AG) (BG) (AG) (AU) (AG) (BU) (AU) (BG) (AG) open 1 1 1 -10032.1160712009 -10032.1160712 1 -0.0000 9.698937868111e+03 -4.884112438868e+04 1.667635906168e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 2621440000 LenX= 2619580238 LenY= 2618671076 Requested convergence on RMS density matrix=1.00D-08 within 350 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -0.0000 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Density fitting will be used, IDenFit= 2 NucTyp= 0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 9162 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2621440000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 700000000 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=0 IntGTp=1. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. 36 vectors produced by pass 0 Test12= 7.86D-13 2.78D-09 XBig12= 1.50D+05 2.33D+02. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 7.86D-13 2.78D-09 XBig12= 1.22D+06 1.34D+02. 36 vectors produced by pass 2 Test12= 7.86D-13 2.78D-09 XBig12= 6.19D+05 6.22D+01. 36 vectors produced by pass 3 Test12= 7.86D-13 2.78D-09 XBig12= 5.01D+04 1.36D+01. 36 vectors produced by pass 4 Test12= 7.86D-13 2.78D-09 XBig12= 6.02D+03 5.01D+00. 36 vectors produced by pass 5 Test12= 7.86D-13 2.78D-09 XBig12= 3.98D+02 1.22D+00. 36 vectors produced by pass 6 Test12= 7.86D-13 2.78D-09 XBig12= 2.38D+01 2.91D-01. 36 vectors produced by pass 7 Test12= 7.86D-13 2.78D-09 XBig12= 7.97D-01 5.31D-02. 36 vectors produced by pass 8 Test12= 7.86D-13 2.78D-09 XBig12= 2.73D-02 7.97D-03. 36 vectors produced by pass 9 Test12= 7.86D-13 2.78D-09 XBig12= 8.41D-04 1.32D-03. 35 vectors produced by pass 10 Test12= 7.86D-13 2.78D-09 XBig12= 1.44D-05 1.88D-04. 17 vectors produced by pass 11 Test12= 7.86D-13 2.78D-09 XBig12= 2.13D-07 1.93D-05. 5 vectors produced by pass 12 Test12= 7.86D-13 2.78D-09 XBig12= 2.06D-09 1.87D-06. 3 vectors produced by pass 13 Test12= 7.86D-13 2.78D-09 XBig12= 2.29D-11 2.09D-07. 2 vectors produced by pass 14 Test12= 7.86D-13 2.78D-09 XBig12= 2.58D-13 1.97D-08. 2 vectors produced by pass 15 Test12= 7.86D-13 2.78D-09 XBig12= 2.74D-15 8.01D-09. 1 vectors produced by pass 16 Test12= 7.86D-13 2.78D-09 XBig12= 2.67D-16 8.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.14D-13 Solved reduced A of dimension 425 with 36 vectors. FullF1: Do perturbations 1 to 36. Isotropic polarizability for W= 0.000000 927.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 618.274 -286.923 971.799 0.000 -0.0001192 .868 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 Mo S S S S S S Mo S S S S S S S S Mo S S Mo S S Mo S S Mo S S Mo S S 95 33 33 33 33 33 33 95 33 33 33 33 33 33 33 33 95 33 33 95 33 33 95 33 33 95 33 33 95 33 33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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