Gaussian 16 GINC-O0527 RABBANI15 Checking optimization ES64L-G16RevA.03 10-Dec-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 96 96 C1[X(H3Mo7S24)] C1[X(H3Mo7S24)] UM06L Gen/Auto FOpt #p opt freq um06l/gen/auto pseudo=read scf=(xqc,intrep,maxconventionalcycle=350) 1441.1400000000008 -3 11 AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33;34/rA:34nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0786,.0542,.0346;1.2862,1.4273,1.752;2.6262,2.5648,-1.6183;-1.9121,.516,1.7531;-3.641,.7884,-1.6284;.5002,-1.6966,1.7834;1.1772,-3.6968,-1.3325;-1.2721,-1.3665,-1.6455;-2.4629,-2.6473,1.6486;1.7123,-.4265,-1.6706;3.5054,-.9136,1.7554;-.598,1.953,-1.5627;-1.0578,3.6061,1.3615;2.0688,-2.0018,.0325;3.5536,-3.9958,.5723;4.2824,-2.7843,-.9106;-.5126,-2.8783,.0066;-.7899,-5.2523,.7104;-1.8968,-4.7508,-.9421;-2.8841,-.7283,-.0025;-5.1742,-1.0378,.7451;-4.7141,-2.2488,-.8603;-2.4739,1.9306,-.0296;-4.3123,3.1017,.8749;-3.6636,4.0217,-.8599;1.0296,2.9097,-.0443;1.9638,4.8732,.9018;.9738,5.3094,-.8603;2.7889,.8464,.0265;4.9417,1.8208,.6769;5.1305,.4871,-.871;-1.351,4.659,.5619;4.6803,-1.1652,1.1157;-3.2702,-3.4951,.9561; g16 H 0 nprocshared=28 mem=110gb chk=01.chk #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 Checking optimization 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 98 32 32 32 32 32 32 32 32 32 32 32 32 98 32 32 98 32 32 98 32 32 98 32 32 98 32 32 98 32 32 1 1 1 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 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 97.9055000 31.9720718 31.9720718 1.0078250 1.0078250 1.0078250 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 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R55 R56 R57 R58 R59 R60 R61 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 14 15 17 17 18 20 20 20 21 23 23 24 26 26 26 27 29 29 30 2 4 6 8 10 12 14 17 20 23 26 29 26 29 26 29 20 23 20 23 14 17 14 17 17 20 17 20 34 14 29 14 29 33 23 26 23 26 32 15 16 17 29 16 18 19 19 21 22 23 22 24 25 25 27 28 29 28 30 31 31 2.5879 2.5551 2.5413 2.5032 2.5191 2.535 2.973 2.9645 2.9128 3.0434 3.064 2.9749 2.343 2.3607 2.2683 2.3842 2.3612 2.3441 2.3488 2.2854 2.3706 2.362 2.3518 2.3062 2.3647 2.3886 2.5599 2.5664 1.3602 2.3471 2.379 2.4933 2.5691 1.3613 2.4227 2.4228 2.5977 2.6112 1.3542 2.5439 2.5301 2.7263 2.9379 2.0488 2.4917 2.5144 2.0512 2.4288 2.5292 2.6904 2.0629 2.3599 2.5451 2.068 2.3714 2.5353 2.7124 2.0676 2.4509 2.5333 2.0519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 12 12 12 12 14 14 17 17 17 20 23 23 17 17 17 20 14 29 23 23 23 26 1 1 1 1 6 6 6 6 6 6 7 7 7 7 7 10 10 10 10 11 11 11 15 15 16 16 17 1 1 1 1 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 14 14 1 1 1 1 4 4 4 4 4 5 5 5 8 8 8 8 9 9 9 21 22 1 1 1 1 4 4 4 4 4 5 5 5 12 12 12 12 13 13 13 20 20 1 1 1 1 2 2 2 2 2 3 3 3 12 12 12 12 13 13 13 27 28 1 1 1 1 2 2 2 2 2 2 3 3 3 3 10 10 10 10 11 11 11 14 14 14 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 9 9 9 11 11 12 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 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 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 4 6 10 12 14 17 20 23 6 8 12 14 17 26 29 8 10 20 23 26 29 10 12 14 23 26 29 12 17 20 23 26 14 17 20 29 20 26 20 23 29 26 26 29 20 20 34 34 33 33 26 26 32 32 7 11 15 16 7 10 11 15 16 29 10 11 15 16 29 11 15 16 17 15 16 17 17 29 17 29 29 7 9 18 19 7 8 9 18 19 8 9 18 19 9 14 18 19 14 18 19 18 19 5 9 21 22 5 8 9 21 22 8 21 22 9 21 22 23 21 22 23 23 23 5 13 24 25 5 12 13 24 25 12 24 25 13 20 24 25 20 24 25 24 25 3 13 27 28 3 12 13 27 28 12 27 28 13 27 28 29 27 28 29 29 29 3 11 30 31 3 10 11 14 30 31 10 14 30 31 11 26 30 31 26 30 31 26 30 31 30 31 80.5722 77.8065 100.1104 97.3987 89.2265 127.4679 131.2173 95.8513 79.9282 102.2318 98.1274 130.0769 94.594 96.2243 130.1953 100.3372 99.9281 92.4674 128.2077 125.2676 88.0414 77.0749 84.5203 87.2144 87.7352 133.1661 127.5101 82.0738 84.773 128.6695 131.5205 84.4507 131.7232 134.8256 89.761 89.7892 120.6579 112.5347 65.9932 119.633 113.8594 126.7538 73.1146 126.4692 84.6649 77.2817 93.9775 92.3541 95.2701 92.9225 97.3106 88.5945 93.8564 93.5901 103.0018 96.5363 164.4651 147.788 105.7007 110.424 79.3182 109.2938 153.3888 92.227 90.2851 159.0784 77.2656 83.8265 142.2276 107.2185 140.2356 94.0151 93.7286 81.9039 83.5979 133.8216 107.619 128.1159 136.5053 94.8551 122.9382 104.4362 90.9291 162.9631 145.1651 107.4695 110.0877 78.4049 108.1749 153.1807 93.2422 164.3016 84.6866 85.4095 98.3807 96.042 140.4179 92.0425 133.3366 79.6303 83.6734 114.1423 139.8398 98.3802 91.9814 159.7929 149.6231 107.8839 111.9904 81.2636 103.0872 150.0941 85.0579 89.516 85.4267 97.583 144.487 95.4141 98.8728 82.0338 83.5355 136.0904 105.8329 134.511 96.2327 87.5521 155.6384 151.8065 110.6615 107.5331 81.4472 101.2236 148.8623 87.5566 96.7956 86.7742 84.8823 97.6763 147.2581 98.5074 135.6544 84.2233 84.236 111.5776 138.0738 97.5123 86.8784 154.6737 151.9389 111.019 107.7105 80.9976 100.0707 147.9938 88.7365 97.2077 86.3365 84.5878 147.3147 99.0484 98.7268 83.0668 84.4474 135.0169 111.3422 137.9601 97.355 94.8488 162.1353 148.666 106.4646 111.4059 81.6165 94.6488 105.5056 151.9123 82.1059 133.1111 87.5057 85.4647 103.8688 95.4431 143.0882 95.1478 136.018 81.3055 83.3087 125.3475 126.884 95.1508 105.9157 134.2809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 2 4 6 14 17 20 5 5 3 3 2 4 6 14 17 20 5 5 3 3 1 1 1 1 1 1 20 23 26 29 1 1 1 1 1 1 20 23 26 29 8 10 12 23 26 29 9 13 13 11 8 10 12 23 26 29 9 13 13 11 4 2 2 8 10 12 1 1 1 1 4 2 2 8 10 12 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 182.804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.6827 175.2052 174.9496 169.2237 179.5502 190.3616 183.7848 184.3907 192.2038 182.3242 179.7195 181.3029 177.1125 187.1911 180.7769 184.1494 167.8054 191.6203 178.4581 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 2 2 2 2 4 4 4 4 8 8 8 8 12 12 12 12 20 20 20 20 26 26 26 26 1 1 1 1 7 7 7 7 11 11 11 11 15 15 15 15 16 16 16 16 2 2 2 2 4 4 4 4 10 10 10 10 12 12 12 12 20 20 20 20 23 23 23 23 29 29 29 29 7 7 7 7 9 9 9 9 18 18 18 18 19 19 19 19 2 2 2 2 6 6 6 6 10 10 10 10 12 12 12 12 14 14 14 14 17 17 17 17 26 26 26 26 5 5 5 5 9 9 9 9 21 21 21 21 22 22 22 22 2 2 2 2 6 6 6 6 8 8 8 8 10 10 10 10 17 17 17 17 26 26 26 26 29 29 29 29 4 4 4 4 6 6 6 6 8 8 8 8 10 10 10 10 14 14 14 14 20 20 20 20 23 23 23 23 4 4 4 4 6 6 6 6 8 8 8 8 12 12 12 12 17 17 17 17 23 23 23 23 20 20 20 20 20 20 17 17 17 17 17 17 20 20 20 20 20 20 20 34 34 34 34 34 34 34 17 17 17 17 17 17 34 34 34 34 34 34 33 33 33 33 33 33 33 33 33 33 33 33 33 26 26 26 26 26 26 23 23 23 23 23 23 26 26 26 26 26 26 32 32 32 32 32 32 23 23 23 23 23 23 32 32 32 32 32 32 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 29 29 29 29 6 6 6 6 6 7 7 7 7 7 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 8 8 8 8 9 9 9 9 21 21 21 21 22 22 22 22 12 12 12 12 12 13 13 13 13 13 27 27 27 27 27 28 28 28 28 28 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 4 6 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 26 20 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 20 20 20 20 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 29 29 29 29 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 17 17 17 17 17 17 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 29 29 29 29 29 29 23 23 23 23 23 23 26 26 26 26 26 26 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 29 23 17 29 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 6 7 9 14 18 19 4 5 9 21 22 23 1 6 7 8 14 18 19 1 6 7 8 14 18 19 1 4 8 21 22 23 1 4 8 21 22 23 1 6 7 10 15 16 17 1 2 10 26 30 31 4 5 13 20 24 25 2 3 13 27 28 29 1 4 12 20 24 25 1 4 12 20 24 25 1 2 12 27 28 29 1 2 12 27 28 29 8 9 18 19 8 9 18 19 8 9 18 19 8 9 18 19 8 9 18 19 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 12 13 24 25 12 13 24 25 12 13 24 25 12 13 24 25 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 174.9678 2.4985 85.7735 -85.8576 97.9972 -74.4721 8.8028 -162.8282 -5.6695 -178.1388 -94.8639 93.5051 -85.7956 101.7351 -174.9899 13.379 35.6754 -136.7939 -53.5189 134.8501 -141.836 45.6947 128.9696 -42.6614 -77.2337 -81.8643 -78.5408 -77.4078 -8.1763 -176.097 107.3611 -98.5584 179.813 11.8923 -64.6496 89.4309 -88.315 103.7643 27.2223 -178.6971 87.1288 -80.7919 -157.3339 -3.2533 -92.6543 84.096 28.2568 164.3293 -174.2903 2.46 -53.3792 82.6933 6.0877 -177.1621 126.9988 -96.9288 79.4592 -103.7906 -159.6297 -23.5572 142.7728 -40.477 -96.3161 39.7564 141.6308 -41.619 -97.4581 38.6143 -36.2583 140.4919 84.6528 -139.2747 7.902 176.5875 -103.671 94.0953 -176.1878 -7.5023 72.2392 -89.9946 107.2955 -84.0191 -4.2776 -166.5113 -87.5382 81.1473 160.8888 -1.3449 104.8468 -79.3026 -7.2095 -159.8777 -179.2349 -3.3843 68.7089 -83.9594 -74.4307 101.4199 173.513 20.8448 5.2019 -178.9475 -106.8543 100.4774 -135.2604 40.5903 112.6834 -39.9848 -135.4737 40.3769 112.47 -40.1982 41.8705 -142.2789 -70.1857 137.146 0.2206 -178.1593 104.6988 -92.6503 176.0032 -2.3766 -79.5185 83.1324 -111.6012 70.019 -7.123 155.528 94.9453 -83.4345 -160.5765 2.0744 177.1331 9.3277 -60.8782 82.319 -103.7928 88.4018 18.1959 161.3931 -2.4072 -170.2126 119.5814 -97.2213 68.0814 -99.724 -169.93 -26.7327 -43.2428 148.9518 78.7458 -138.0569 134.2702 -33.5352 -103.7412 39.4561 134.3564 -33.449 -103.655 39.5422 -178.212 -9.8324 56.7244 -81.8755 99.7395 -91.8809 -25.3241 -163.924 -64.9774 103.4022 169.959 31.3591 1.4917 169.8713 -123.5719 97.8282 43.5065 -148.1138 -81.557 139.8431 -133.8215 34.5582 101.1149 -37.485 -135.0194 33.3602 99.917 -38.6829 -105.4736 76.0683 -0.5554 161.1614 179.4764 1.0183 -75.6054 86.1114 77.934 -100.5242 -177.1479 -15.431 -4.9888 176.5531 99.9294 -98.3538 135.2936 -43.1645 -119.7882 41.9286 -42.4246 139.1172 62.4935 -135.7896 -69.3464 -179.2764 11.3046 -124.1878 95.1423 95.2083 72.3452 179.6527 -11.2536 -98.1502 -95.4296 127.8922 43.628 98.1827 -148.0785 -10.7326 95.8434 -150.6403 -101.8736 135.1475 -170.2978 -56.559 80.787 -172.6371 -59.1208 -10.3541 -44.6318 -100.6037 10.6029 154.7514 105.2323 -100.6606 -138.1801 165.848 -82.9454 61.2031 11.684 165.791 -138.5142 168.5675 62.439 -83.1727 57.0704 9.062 163.7624 141.5848 -163.1993 86.704 -159.9347 -55.9879 -6.9705 -62.434 -173.3434 16.9115 -118.5206 87.878 100.2877 61.9111 173.6003 -16.8295 -84.9786 -100.312 117.9404 38.3517 93.0897 -15.5329 80.2199 -164.6093 -114.6425 131.8561 -173.4059 77.9715 173.7243 -71.1049 -21.1381 -38.0738 -93.3884 15.5402 165.2142 115.2077 -81.3977 -131.8506 172.8348 -78.2366 71.4375 21.4309 -175.1745 -2.1447 -109.6851 151.5888 98.2834 116.1294 8.589 -90.1371 -143.4426 -148.1328 104.3268 5.6007 -47.7048 -101.9692 150.4903 51.7642 -1.5412 44.0637 -63.4767 -162.2028 144.4918 -0.4734 -118.225 -49.4045 112.8766 153.1712 119.0193 1.2677 70.0883 -127.6306 -87.336 -117.2678 124.9806 -166.1988 -3.9177 36.3769 -154.7986 87.4498 156.2704 -41.4485 -1.1539 47.9036 -69.848 -1.0274 161.2537 -158.4517 -4.6703 -95.1933 160.343 107.2605 106.1078 15.5849 -88.8788 -141.9613 -158.9078 110.5693 6.1056 -46.9769 -111.3716 158.1054 53.6417 0.5592 6.9282 -109.5252 -38.1513 156.5119 109.5679 97.9939 -18.4595 52.9144 -112.4224 -159.3664 -160.0228 83.5238 154.8978 -10.4391 -57.383 -107.1414 136.4052 -152.2209 42.4423 -4.5017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 Berny optimization. local minimum Step number 51 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00083 0.00391 0.00425 0.00501 0.00690 0.00738 0.00823 0.00877 0.00995 0.01137 0.01286 0.01322 0.01391 0.01511 0.01567 0.01576 0.01734 0.01906 0.02142 0.02244 0.02443 0.02519 0.02863 0.02982 0.03068 0.03173 0.03252 0.03671 0.04229 0.04296 0.04701 0.04753 0.05336 0.05612 0.05663 0.05875 0.06068 0.06257 0.06400 0.06693 0.07035 0.07246 0.07469 0.07610 0.07777 0.07936 0.08082 0.08115 0.08365 0.08500 0.08756 0.08787 0.09013 0.09086 0.09130 0.09197 0.09354 0.09399 0.09722 0.09898 0.09966 0.10059 0.10245 0.10329 0.10541 0.10700 0.10833 0.11072 0.11169 0.11456 0.11559 0.11712 0.11856 0.12223 0.12342 0.12397 0.12554 0.12939 0.12975 0.13251 0.13307 0.14054 0.14378 0.14751 0.15648 0.16380 0.17711 0.21411 0.23731 0.24139 0.24285 0.24729 0.24811 0.24939 0.25351 -2.51887204e-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 R55 R56 R57 R58 R59 R60 R61 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 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 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0.00014 0.00055 0.00028 -0.00013 0.00048 0.00089 0.00049 0.00009 0.00070 0.00110 -0.00002 -0.00042 0.00019 0.00059 0.00002 0.00005 0.00001 0.00017 0.00017 0.00003 0.00006 0.00002 0.00018 0.00018 -0.00029 -0.00026 -0.00030 -0.00015 -0.00014 -0.00019 -0.00017 -0.00020 -0.00005 -0.00004 0.00002 0.00004 0.00001 0.00016 0.00016 -0.00018 -0.00007 -0.00026 -0.00047 -0.00010 0.00001 -0.00017 -0.00039 -0.00012 -0.00001 -0.00019 -0.00041 -0.00005 0.00006 -0.00013 -0.00034 0.00003 0.00008 0.00011 -0.00005 -0.00007 0.00006 0.00011 0.00014 -0.00002 -0.00004 0.00012 0.00017 0.00020 0.00004 0.00002 0.00008 0.00012 0.00015 -0.00000 -0.00002 4.68409 4.68427 4.96366 4.79722 4.79788 4.60486 6.45500 6.46245 5.58588 5.29781 5.29761 5.58496 4.48855 4.45055 4.46950 4.39042 4.45032 4.48838 4.39022 4.46982 4.59169 4.59380 4.49205 4.49052 4.52750 4.45893 4.75195 4.94981 2.56316 4.52609 4.45922 4.75165 4.94822 2.56319 4.49090 4.49129 4.82839 4.82914 2.55570 4.65947 4.80710 6.59841 5.89510 3.86381 4.65885 4.80572 3.86395 4.79717 4.75622 5.31405 3.86029 4.88252 4.69865 3.84494 4.88256 4.69829 5.31455 3.84516 4.79748 4.75615 3.86030 1.40281 1.43603 1.74729 1.85705 1.51507 2.21884 2.28264 1.66847 1.43521 1.74692 1.85686 2.21849 1.51495 1.66844 2.28282 1.55454 1.55570 1.55434 2.34950 2.35055 1.55555 1.36271 1.43067 1.50025 1.59873 2.36098 2.23812 1.43045 1.50043 2.23800 2.36063 1.59874 2.20662 2.20609 1.58344 1.58375 2.08600 2.03289 1.01374 2.03245 2.08621 2.16394 1.14502 2.16417 1.43204 1.30657 1.64669 1.68070 1.64638 1.68086 1.38650 1.27292 1.70601 1.70559 1.66205 1.54226 3.03999 2.34615 1.46931 1.70034 1.43998 2.20947 2.98756 1.55507 1.65637 2.77869 1.55011 1.77998 2.47120 1.79055 2.37291 1.54294 1.51046 1.50773 1.56690 2.20944 2.13726 2.17006 2.50445 1.56785 1.97007 1.66055 1.54146 3.04162 2.34344 1.46918 1.69797 1.43852 2.21310 2.98884 1.65573 2.77855 1.55183 1.78200 1.78976 1.50846 2.37169 1.54155 2.20751 1.50917 1.56771 2.14054 2.50594 1.67794 1.69480 2.77361 2.67097 1.85868 1.90833 1.39847 1.82899 2.61752 1.54245 1.53120 1.51083 1.75403 2.53643 1.70536 1.66333 1.38383 1.43814 2.33840 1.91662 2.40512 1.73357 1.62678 2.74723 2.69785 1.82393 1.95222 1.40665 1.76169 2.55777 1.50682 1.49084 1.49136 1.79337 1.66838 2.56928 1.75320 2.33504 1.43358 1.46873 1.81874 2.33359 1.73367 1.62668 2.74718 2.69771 1.82381 1.95219 1.40668 1.76165 2.55787 1.50720 1.49118 1.49147 1.79306 2.56934 1.75307 1.66828 1.43321 1.46869 2.33504 1.81937 2.33392 1.67810 1.69447 2.77426 2.67027 1.85837 1.90874 1.39787 1.67925 1.82952 2.61793 1.54243 2.39437 1.53109 1.51117 1.75471 1.66324 2.53550 1.70447 2.33775 1.38373 1.43849 2.20693 2.11652 1.59631 1.91727 2.40560 3.14973 3.15010 3.29308 3.09898 3.09916 3.16719 3.37275 3.36035 3.36034 3.37257 3.29720 2.98631 3.00616 3.13578 3.14695 3.17473 3.11199 3.18034 3.10273 3.17216 2.79561 0.01218 0.45947 -1.52517 1.47976 -1.30368 -0.85638 -2.84103 -0.25861 -3.04205 -2.59476 1.70379 -1.60126 1.89849 2.34578 0.36114 0.42065 -2.36279 -1.91549 2.38305 -2.69350 0.80624 1.25354 -0.73110 -1.39747 -1.28667 -1.48019 -1.29667 -0.25484 2.84725 1.44371 -1.93662 -3.03856 0.06353 -1.34001 1.56285 -2.45131 0.65079 -0.75276 2.15010 1.68891 -1.49218 -2.89573 0.00713 -1.47967 1.30324 0.87554 2.84111 -2.79534 -0.01243 -0.44013 1.52544 0.25932 3.04224 2.61453 -1.70308 1.60196 -1.89831 -2.32602 -0.36045 2.71638 -0.78389 -1.21159 0.75398 2.69371 -0.80656 -1.23427 0.73130 -0.42014 2.36277 1.93507 -2.38255 0.25493 -2.84711 -1.44505 1.93723 3.03814 -0.06391 1.33816 -1.56275 2.47344 -0.62860 0.77346 -2.12745 -1.68898 1.49216 2.89423 -0.00668 1.87919 -1.23281 0.13929 -2.75463 -3.02607 0.14513 1.51722 -1.37670 -1.48746 1.68374 3.05583 0.16191 -0.08558 3.08561 -1.82548 1.56379 -2.41737 0.75383 2.12592 -0.76800 -2.41965 0.75154 2.12364 -0.77028 0.69460 -2.41739 -1.04529 2.34397 0.00043 3.11508 1.78720 -1.67246 -3.11519 -0.00054 -1.32843 1.49510 -1.78573 1.32892 0.00103 2.82456 1.67251 -1.49603 -2.82391 -0.00039 -3.05039 0.05245 -1.29457 1.50317 -1.57270 1.53014 0.18312 2.98086 0.00282 3.10566 1.75864 -1.72681 1.30500 -1.87534 3.06082 -0.42463 -0.66685 2.43600 1.08897 -2.39647 2.44896 -0.73138 -2.07841 0.71933 2.44563 -0.73471 -2.08173 0.71600 3.05022 -0.05251 1.29330 -1.50293 1.57371 -1.52902 -0.18321 -2.97944 -1.30559 1.87486 -3.06251 0.42445 -0.00349 -3.10622 -1.76040 1.72655 0.66686 -2.43588 -1.09006 2.39689 -2.44594 0.73451 2.08033 -0.71590 -2.44921 0.73124 2.07706 -0.71918 -1.87883 1.23219 -0.13847 2.75411 3.02648 -0.14568 -1.51633 1.37624 1.48840 -1.68376 -3.05442 -0.16184 0.08602 -3.08614 1.82639 -1.56422 2.41749 -0.75467 -2.12532 0.76725 -0.69414 2.41688 1.04623 -2.34438 -1.43299 -2.91191 0.02984 -2.17997 1.73997 1.59095 1.42229 -2.99476 -0.02844 -1.53479 -1.48834 2.35552 0.77627 1.64487 2.52324 -0.02758 1.62850 -2.40681 -1.56772 2.44059 -2.97400 -2.09563 1.63674 -2.99037 -0.74249 0.09660 -0.95531 -1.85778 0.02780 2.55338 1.71176 -1.85759 -2.57529 2.80543 -1.59219 0.93340 0.09178 2.80561 -2.44126 2.97214 2.08850 -1.63593 0.74431 -0.09455 2.98746 2.57410 -2.80660 1.59074 -2.80679 -0.93385 -0.09229 -1.28124 -3.09924 0.19969 -2.19683 1.86296 1.70596 1.28120 3.09921 -0.19965 -1.86176 -1.70579 2.19672 0.77262 1.73682 -0.19088 1.74317 -2.75681 -1.92619 2.44369 -2.87529 1.48020 -2.86894 -1.08574 -0.25511 -0.77265 -1.73685 0.19085 2.75674 1.92603 -1.74272 -2.44428 2.87470 -1.48078 1.08511 0.25440 2.86884 -0.00119 -1.79844 2.52120 1.43524 1.79875 0.00150 -1.96205 -3.04800 -2.52475 1.96119 -0.00236 -1.08832 -1.44310 3.04283 1.07928 -0.00667 0.72779 -1.06946 -3.03301 2.16422 0.16543 -1.97264 -0.68821 2.11223 2.79995 1.55227 -0.58580 0.69863 -2.78411 -2.09639 -2.19668 1.94843 -3.05032 -0.24987 0.43784 -2.82326 1.32186 2.60629 -0.87645 -0.18873 0.83152 -1.30655 -0.02211 2.77833 -2.81714 0.05361 -1.92988 2.73529 1.97736 1.97543 -0.00806 -1.62607 -2.38400 -2.66376 1.63594 0.01793 -0.74000 -1.82498 2.47473 0.85671 0.09878 -0.05305 -1.97548 -0.78702 2.66350 1.82425 1.92987 0.00745 1.19590 -1.63676 -2.47601 -2.73521 1.62556 2.81401 -0.01865 -0.85790 -1.97667 2.38409 -2.71064 0.73988 -0.09937 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.001175 0.000142 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.242527e-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 R55 R56 R57 R58 R59 R60 R61 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 14 15 17 17 18 20 20 20 21 23 23 24 26 26 26 27 29 29 30 2 4 6 8 10 12 14 17 20 23 26 29 26 29 26 29 20 23 20 23 14 17 14 17 17 20 17 20 34 14 29 14 29 33 23 26 23 26 32 15 16 17 29 16 18 19 19 21 22 23 22 24 25 25 27 28 29 28 30 31 31 2.4786 2.4789 2.6267 2.5386 2.5388 2.4369 3.4156 3.4202 2.9562 2.8035 2.8032 2.9552 2.3752 2.3552 2.3651 2.3233 2.355 2.3751 2.3232 2.3653 2.4299 2.431 2.3771 2.3762 2.396 2.3595 2.5146 2.6192 1.3564 2.3952 2.3597 2.5145 2.6185 1.3564 2.3764 2.3767 2.5551 2.5555 1.3524 2.4657 2.5438 3.4917 3.1196 2.0446 2.4654 2.5431 2.0446 2.5384 2.5169 2.8119 2.0428 2.5837 2.4866 2.0346 2.5838 2.4863 2.8123 2.0348 2.5388 2.5168 2.0428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 12 12 12 12 14 14 17 17 17 20 23 23 17 17 17 20 14 29 23 23 23 26 1 1 1 1 6 6 6 6 6 6 7 7 7 7 7 10 10 10 10 11 11 11 15 15 16 16 17 1 1 1 1 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 14 14 1 1 1 1 4 4 4 4 4 5 5 5 8 8 8 8 9 9 9 21 22 1 1 1 1 4 4 4 4 4 5 5 5 12 12 12 12 13 13 13 20 20 1 1 1 1 2 2 2 2 2 3 3 3 12 12 12 12 13 13 13 27 28 1 1 1 1 2 2 2 2 2 2 3 3 3 3 10 10 10 10 11 11 11 14 14 14 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 9 9 9 11 11 12 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 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 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 4 6 10 12 14 17 20 23 6 8 12 14 17 26 29 8 10 20 23 26 29 10 12 14 23 26 29 12 17 20 23 26 14 17 20 29 20 26 20 23 29 26 26 29 20 20 34 34 33 33 26 26 32 32 7 11 15 16 7 10 11 15 16 29 10 11 15 16 29 11 15 16 17 15 16 17 17 29 17 29 29 7 9 18 19 7 8 9 18 19 8 9 18 19 9 14 18 19 14 18 19 18 19 5 9 21 22 5 8 9 21 22 8 21 22 9 21 22 23 21 22 23 23 23 5 13 24 25 5 12 13 24 25 12 24 25 13 20 24 25 20 24 25 24 25 3 13 27 28 3 12 13 27 28 12 27 28 13 27 28 29 27 28 29 29 29 3 11 30 31 3 10 11 14 30 31 10 14 30 31 11 26 30 31 26 30 31 26 30 31 30 31 80.3771 82.28 100.1215 106.4045 86.8131 127.1268 130.7841 95.5996 82.2251 100.082 106.3844 127.1095 86.7916 95.5946 130.8029 89.061 89.1452 89.0534 134.6063 134.6819 89.1355 78.0747 81.9753 85.9516 91.5965 135.2792 128.2362 81.959 85.9718 128.2213 135.2515 91.6061 126.4352 126.4005 90.7164 90.7446 119.5159 116.4849 58.0821 116.4412 119.5347 123.9789 65.607 124.0034 82.0564 74.8705 94.354 96.3098 94.322 96.3102 79.4433 72.9324 97.7437 97.7156 95.2413 88.3599 174.1666 134.4322 84.1844 97.4301 82.5015 126.5786 171.1634 89.1023 94.9184 159.1958 88.8087 101.9844 141.6031 102.5885 135.9655 88.4119 86.5533 86.3813 89.7757 126.5899 122.4473 124.3347 143.4955 89.8376 112.8838 95.1399 88.3151 174.2791 134.2547 84.1789 97.2762 82.4239 126.8235 171.2683 94.8652 159.2087 88.9228 102.0938 102.5347 86.4151 135.8763 88.3121 126.4856 86.4727 89.834 122.6668 143.567 96.1361 97.1053 158.9177 153.0323 106.5007 109.3323 80.123 104.7974 149.9743 88.3762 87.7317 86.5678 100.4934 145.3289 97.7105 95.3055 79.2917 82.3963 133.9778 109.811 137.8079 99.3289 93.2078 157.3962 154.5863 104.5134 111.8571 80.5969 100.9267 146.5358 86.3273 85.4219 85.4444 102.7508 95.5963 147.2161 100.4613 133.7939 82.1377 84.147 104.1936 133.6949 99.3325 93.206 157.3943 154.5762 104.4971 111.8561 80.6021 100.928 146.5486 86.3585 85.44 85.4509 102.7318 147.2159 100.4468 95.5846 82.1121 84.1465 133.7955 104.2436 133.72 96.1528 97.0825 158.9514 152.9956 106.4761 109.3665 80.0864 96.2116 104.8195 149.9889 88.3802 137.1945 87.7259 86.5896 100.5397 95.2982 145.2736 97.6594 133.938 79.2766 82.4158 126.4462 121.2642 91.4602 109.8541 137.8377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 2 4 6 14 17 20 5 5 3 3 2 4 6 14 17 20 5 5 3 1 1 1 1 1 1 20 23 26 29 1 1 1 1 1 1 20 23 26 8 10 12 23 26 29 9 13 13 11 8 10 12 23 26 29 9 13 13 4 2 2 8 10 12 1 1 1 1 4 2 2 8 10 12 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.4591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.4986 188.6845 177.5481 177.5778 181.461 193.2414 192.5368 192.5385 193.2353 188.921 171.1052 172.2527 179.6617 180.3073 181.9002 178.3089 182.2075 177.7774 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 2 2 2 2 4 4 4 4 8 8 8 8 12 12 12 12 20 20 20 20 26 26 26 26 1 1 1 1 7 7 7 7 11 11 11 11 15 15 15 15 16 16 16 16 2 2 2 2 4 4 4 4 10 10 10 10 12 12 12 12 20 20 20 20 23 23 23 23 29 29 29 29 7 7 7 7 9 9 9 9 18 18 18 18 19 19 19 19 2 2 2 2 6 6 6 6 10 10 10 10 12 12 12 12 14 14 14 14 17 17 17 17 26 26 26 26 5 5 5 5 9 9 9 9 21 21 21 21 22 22 22 22 2 2 2 2 6 6 6 6 8 8 8 8 10 10 10 10 17 17 17 17 26 26 26 26 29 29 29 29 4 4 4 4 6 6 6 6 8 8 8 8 10 10 10 10 14 14 14 14 20 20 20 20 23 23 23 23 4 4 4 4 6 6 6 6 8 8 8 8 12 12 12 12 17 17 17 17 23 23 23 23 20 20 20 20 20 20 17 17 17 17 17 17 20 20 20 20 20 20 20 34 34 34 34 34 34 34 17 17 17 17 17 17 34 34 34 34 34 34 33 33 33 33 33 33 33 33 33 33 33 33 33 26 26 26 26 26 26 23 23 23 23 23 23 26 26 26 26 26 26 32 32 32 32 32 32 23 23 23 23 23 23 32 32 32 32 32 32 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 29 29 29 29 6 6 6 6 6 7 7 7 7 7 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 8 8 8 8 9 9 9 9 21 21 21 21 22 22 22 22 12 12 12 12 12 13 13 13 13 13 27 27 27 27 27 28 28 28 28 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 4 6 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 26 20 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 20 20 20 20 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 29 29 29 29 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 17 17 17 17 17 17 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 29 29 29 29 29 29 23 23 23 23 23 23 26 26 26 26 26 26 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 29 23 17 29 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 6 7 9 14 18 19 4 5 9 21 22 23 1 6 7 8 14 18 19 1 6 7 8 14 18 19 1 4 8 21 22 23 1 4 8 21 22 23 1 6 7 10 15 16 17 1 2 10 26 30 31 4 5 13 20 24 25 2 3 13 27 28 29 1 4 12 20 24 25 1 4 12 20 24 25 1 2 12 27 28 29 1 2 12 27 28 29 8 9 18 19 8 9 18 19 8 9 18 19 8 9 18 19 8 9 18 19 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 12 13 24 25 12 13 24 25 12 13 24 25 12 13 24 25 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 10 11 14 30 160.1625 0.6935 26.3359 -87.3835 84.7621 -74.7068 -49.0645 -162.7839 -14.8231 -174.2921 -148.6498 97.6308 -91.7497 108.7813 134.4236 20.7043 24.0859 -135.3831 -109.7408 136.5399 -154.3384 46.1927 71.835 -41.8844 -80.0628 -73.7217 -84.8178 -74.289 -14.6241 163.1249 82.6908 -110.9723 -174.1092 3.6398 -76.7943 89.5426 -140.4092 37.3398 -43.0943 123.2426 96.7567 -85.4943 -165.9285 0.4085 -84.7844 74.6735 50.3304 162.7991 -160.1633 -0.7054 -25.0485 87.4202 14.8667 174.3246 149.9815 -97.5498 91.7968 -108.7454 -133.0884 -20.6198 155.6333 -44.9088 -69.2519 43.2168 154.3415 -46.2006 -70.5436 41.925 -24.0698 135.388 111.045 -136.4863 14.6082 -163.1298 -82.8082 111.0018 174.0827 -3.6553 76.6663 -89.5237 141.9369 -35.8011 44.5205 -121.6695 -96.7531 85.5089 165.8305 -0.3595 107.6755 -70.6335 7.9923 -157.8215 -173.3759 8.3152 86.941 -78.8728 -85.2099 96.4812 175.107 9.2932 -4.894 176.7971 -104.5772 89.609 -138.494 43.1971 121.8229 -43.991 -138.6347 43.0563 121.6821 -44.1317 39.8051 -138.5038 -59.878 134.3082 0.0388 178.487 102.4214 -95.8281 -178.4784 -0.0302 -76.0958 85.6548 -102.2886 76.1596 0.094 161.8446 95.8368 -85.7149 -161.7806 -0.03 -174.7829 3.0096 -74.1732 86.1153 -90.1122 87.6803 10.4976 170.7861 0.1436 177.9362 100.7534 -98.9581 74.7461 -107.4614 175.3559 -24.3556 -38.2236 139.5689 62.3861 -137.3254 140.305 -41.9025 -119.0853 41.2032 140.109 -42.0984 -119.2812 41.0073 174.7683 -3.0091 74.1022 -86.1117 90.1793 -87.5981 -10.4868 -170.7007 -74.8122 107.4103 -175.4784 24.3078 -0.2068 -177.9842 -100.8729 98.9132 38.2065 -139.5709 -62.4596 137.3265 -140.1398 42.0828 119.1941 -41.0198 -140.3284 41.8942 119.0055 -41.2084 -107.6418 70.5982 -7.912 157.7834 173.4138 -8.3462 -86.8564 78.839 85.2908 -96.4692 -174.9794 -9.284 4.9335 -176.8265 104.6634 -89.6413 138.522 -43.2379 -121.7481 43.9472 -39.7621 138.478 59.9678 -134.3369 -82.1076 -166.8435 1.7055 -124.9074 99.6786 91.1599 81.4885 -171.5833 -1.6254 -87.9326 -85.2686 134.9624 44.4757 94.2388 144.5557 -1.5762 93.2861 -137.8837 -89.8102 139.8462 -170.3907 -120.0738 93.7943 -171.3435 -42.5132 5.5603 -54.7354 -106.4396 1.589 146.2969 98.0735 -106.4345 -147.5571 160.7387 -91.2327 53.4753 5.2518 160.7438 -139.8797 170.2784 119.6374 -93.7376 42.6462 -5.415 171.1524 147.4749 -160.8152 91.1319 -160.826 -53.5158 -5.2984 -73.4034 -177.5749 11.4495 -125.8692 106.7474 97.7491 73.4044 177.5708 -11.4468 -106.6664 -97.7395 125.8611 44.2619 99.5086 -10.9439 99.8786 -157.9687 -110.3796 140.0002 -164.7531 84.7944 -164.3831 -62.2304 -14.6413 -44.2677 -99.5122 10.9419 157.9596 110.3638 -99.8427 -140.0438 164.7117 -84.8342 62.1835 14.5877 164.3812 -0.0691 -103.021 144.4413 82.1973 103.0644 0.1125 -112.4252 -174.6692 -144.6733 112.3749 -0.1629 -62.4069 -82.7121 174.3361 61.7983 -0.4457 41.7005 -61.2514 -173.7891 123.9669 9.4772 -113.0269 -39.4321 121.0126 160.4158 88.9365 -33.5675 40.0273 -159.528 -120.1249 -125.8437 111.6522 -174.753 -14.3083 25.0949 -161.7497 75.7462 149.341 -50.2143 -10.8111 47.642 -74.8621 -1.2673 159.1774 -161.4194 3.0819 -110.5697 156.7355 113.3216 113.1893 -0.4622 -93.1571 -136.5709 -152.6153 93.7332 1.0383 -42.3755 -104.5603 141.7882 49.0934 5.6795 -3.0417 -113.191 -45.0995 152.61 104.5255 110.5698 0.4205 68.512 -93.7785 -141.863 -156.7227 93.128 161.2196 -1.071 -49.1555 -113.2594 136.5913 -155.3172 42.3923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 1 (5D, 7F) 32 33 34 S 3 1.00 1.3010701000e+01 1.9622572000e+00 4.4453796000e-01 1.9682158000e-02 1.3796524000e-01 4.7831935000e-01 S 1 1.00 1.2194962000e-01 1.0000000000e+00 P 1 1.00 8.0000000000e-01 1.0000000000e+00 2 3 4 5 6 7 8 9 10 11 12 13 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 -7.5262436116e-02 -1.9376827038e-01 -1.7718020803e-01 S 3 1.00 4.5648731303e+01 4.9664522326e+00 2.0116242047e+00 -1.0736062573e-01 6.5066293018e-01 5.9712155354e-01 S 1 1.00 3.5661077013e-01 1.0000000000e+00 S 1 1.00 1.3507221477e-01 1.0000000000e+00 P 5 1.00 2.6198233439e+02 6.1306894736e+01 1.9103729887e+01 6.6567720378e+00 2.3959635161e+00 -9.2729929822e-03 -6.6547669241e-02 -2.4828595903e-01 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2.76217 2.77422 2.78148 2.78319 2.79357 2.80008 2.80374 2.80917 2.81414 2.81675 2.82159 2.82235 2.82713 2.82943 2.83128 2.83889 2.84283 2.84322 2.84631 2.84707 2.85336 2.85799 2.85990 2.86682 2.87164 2.87634 2.87949 2.88621 2.89516 2.90103 2.90489 2.90714 2.91460 2.91751 2.92663 2.92819 2.93189 2.94076 2.95031 2.95518 2.96367 2.96909 2.97422 2.98313 2.99015 2.99381 2.99746 3.01309 3.01644 3.02628 3.03116 3.03619 3.04540 3.04996 3.05531 3.06405 3.06688 3.07734 3.08047 3.08774 3.10876 3.11483 3.12206 3.13509 3.14839 3.15174 3.15446 3.16079 3.17678 3.17741 3.19264 3.20057 3.21983 3.22179 3.23948 3.25268 3.26978 3.27269 3.27905 3.29141 3.29945 3.30292 3.30476 3.31346 3.32633 3.33096 3.33278 3.34885 3.36746 3.37770 3.39477 3.39906 3.43055 3.47137 3.50716 3.53746 3.60849 3.69065 3.71972 3.74419 25.17802 25.41123 25.45598 25.53324 25.58245 25.60285 25.65698 85.27028 85.35876 85.37507 85.40289 85.41760 85.42331 85.42980 11-A. 0.6951 -1.3584 1.4161 2.0817 -662.6202 -656.1222 -519.3027 -0.4651 1.1153 -1.4781 -49.9385 -43.4405 93.3790 -0.4651 1.1153 -1.4781 40.9783 -7.7125 -8.1665 -18.8547 -28.6016 31.9137 2.1209 -4.8405 14.6008 1.4883 -26636.1723 -25465.9708 -4030.1109 96.3325 -20.3413 -71.4372 -124.8817 1.3700 3.6489 -8718.2833 -4693.4580 -4498.7353 23.7177 77.6829 -5.8897 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 0 0 1441.1400000000008 AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33;34/rA:34nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0364,.1375,.0034;1.2639,1.3773,1.711;2.6119,2.6168,-1.5592;-1.8061,.4774,1.7057;-3.5991,.7958,-1.5708;.5573,-1.9042,1.5458;1.1577,-3.9355,-.8827;-1.2339,-1.4536,-1.571;-2.6099,-2.6265,1.8069;1.8347,-.5536,-1.5672;3.6138,-.8013,1.8179;-.4974,1.7188,-1.7925;-1.0469,3.5731,1.5415;2.4629,-2.1896,.0655;4.3134,-3.795,.3453;4.6758,-2.4594,-1.1598;-.8869,-3.1747,.0593;-1.5835,-5.5244,.328;-2.6018,-4.5878,-1.1775;-2.8553,-.7527,-.0067;-5.2658,-.9936,.7518;-4.7401,-2.2246,-.7914;-2.1561,1.9689,-.1092;-4.2882,3.2007,.6734;-3.3185,4.0117,-.9209;.7588,2.8235,-.1042;1.8843,5.0113,.6848;.6361,5.1709,-.9143;2.8162,.9092,.0028;4.9745,2.0051,.7687;5.1994,.6864,-.7752;-1.3843,4.7294,.9266;4.854,-.9961,1.3043;-3.5488,-3.4579,1.2902; 0.000000 2.478619 0.000000 3.949963 3.748074 0.000000 2.478883 3.199100 5.895315 0.000000 3.950245 5.895509 6.472487 3.748525 0.000000 2.626745 3.360678 5.856751 3.359005 5.854786 0.000000 4.335923 5.913025 6.745732 5.912442 6.744266 3.222486 0.000000 2.538595 5.002425 5.599894 3.846110 3.264045 3.622942 3.514672 0.000000 4.185072 5.571783 8.129540 3.207868 4.909084 3.258962 4.810593 3.831301 0.000000 2.538798 3.847176 3.264321 5.002973 5.598877 3.625784 3.516212 3.197879 5.952754 0.000000 4.182987 3.206192 4.908336 5.569790 8.127703 3.260738 4.811304 5.950617 6.485769 3.832082 0.000000 2.436852 3.936167 3.244742 3.935863 3.243777 5.038071 5.961293 3.264281 6.024913 3.263885 6.023864 0.000000 3.897461 3.192205 4.890362 3.191660 4.890180 5.707360 8.192430 5.915286 6.399078 5.915875 6.397961 3.854417 0.000000 3.415579 4.107119 5.075816 5.294127 6.952594 2.429876 2.377114 4.109299 5.381132 2.395159 2.514521 5.243187 6.907032 0.000000 5.873849 6.157654 6.901689 7.586286 9.346364 4.373177 3.389186 6.318773 7.171700 4.506429 3.408783 7.623309 9.189798 2.465690 0.000000 5.504728 5.882436 5.494328 7.671406 8.901668 4.958885 3.825272 6.008781 7.868288 3.445273 3.569812 6.679752 8.742882 2.543782 2.044575 0.000000 3.420163 5.298539 6.957264 4.110155 5.077245 2.430978 2.376240 2.395967 2.514570 4.113767 5.383476 5.246667 6.910570 3.491685 5.244979 5.739487 0.000000 5.878403 7.592922 9.351018 6.161877 6.900160 4.378575 3.391807 4.505469 3.411501 6.323289 7.179041 7.624893 9.193728 5.250019 6.145288 7.126426 2.465380 0.000000 5.504921 7.672571 8.901379 5.882326 5.489267 4.959627 3.826996 3.442231 3.571166 6.009065 7.870374 6.676778 8.741329 5.739976 7.125131 7.582448 2.543075 2.044635 0.000000 2.956163 4.945186 6.607142 2.355028 2.323215 3.922006 5.196322 2.359520 2.619244 4.946839 6.721663 3.854516 4.937591 5.509444 7.795528 7.807726 3.121768 4.949602 4.017845 0.000000 5.402377 7.012641 8.968466 3.878561 3.372534 5.947051 7.251642 4.675744 3.291373 7.482497 8.945373 6.047176 6.267188 7.850732 9.988644 10.229230 4.940741 5.853724 4.872022 2.538402 0.000000 5.323190 7.435278 8.836350 4.705828 3.321445 5.798954 6.141606 3.673650 3.383879 6.828063 8.866893 5.878221 7.259197 7.253924 9.258762 9.426054 4.058792 4.701677 3.210318 2.516903 2.042788 0.000000 2.803533 3.919113 5.025507 2.375070 2.365324 5.010217 6.814765 3.834167 4.999513 4.941174 6.684249 2.376439 2.555133 6.217676 8.676595 8.209056 5.300611 7.527834 6.658089 2.811859 4.380433 4.972753 0.000000 5.282965 5.935228 7.275720 3.826615 3.360773 7.092225 9.110652 6.002379 6.169119 7.523619 8.931245 4.758911 3.376121 8.660437 11.092098 10.758752 7.252056 9.141221 8.181107 4.259691 4.307510 5.637740 2.583725 0.000000 5.160998 5.904682 6.125568 4.655903 3.292936 7.490243 9.121139 5.885402 7.211691 6.914871 8.872555 3.738489 3.378737 8.535492 10.990604 10.287932 7.649746 9.772752 8.633129 4.873368 5.625236 6.397619 2.486558 2.034591 0.000000 2.803235 2.375227 2.365118 3.918912 5.025281 5.011321 6.815293 4.941198 6.685925 3.834392 4.998433 2.376677 2.555542 5.297564 7.526023 6.660807 6.222000 8.680948 8.208019 5.085255 7.183150 7.496185 3.037521 5.120394 4.324680 0.000000 5.282716 3.826818 3.361260 5.934421 7.275026 7.094073 9.112057 7.523737 8.932659 6.003487 6.169392 4.759197 3.375563 7.250652 9.141442 8.185751 8.664987 11.097431 10.758031 7.494372 9.337406 9.920702 5.119686 6.432553 5.535902 2.583788 0.000000 5.160345 4.655952 3.292816 5.903989 6.124524 7.490939 9.121309 6.914623 8.873549 5.884943 7.210953 3.738066 3.378822 7.646850 9.772157 8.637167 8.539133 10.993536 10.285164 6.935590 8.695357 9.143970 4.324006 5.536318 4.121006 2.486290 2.034773 0.000000 2.955152 2.355162 2.323267 4.944854 6.606486 3.924091 5.196728 4.946044 6.722949 2.359695 2.618453 3.854651 4.938373 3.119571 4.948556 4.019648 5.513169 7.800899 7.808001 5.910022 8.336663 8.218872 5.085196 7.494859 6.936373 2.812270 4.261513 4.873961 0.000000 5.402089 3.879579 3.372700 7.013417 8.968980 5.949593 7.251570 7.482035 8.947166 4.675610 3.290598 6.048381 6.270050 4.939445 5.852905 4.872352 7.854281 9.994685 10.230022 8.337427 10.670310 10.709715 7.184523 9.340023 8.697992 4.382266 4.312064 5.628163 2.538823 0.000000 5.321734 4.706054 3.322102 7.434691 8.835073 5.800578 6.140711 6.826415 8.867149 3.672297 3.383957 5.878215 7.260610 4.057874 4.703488 3.212179 7.255861 9.262689 9.425320 8.218256 10.708549 10.357010 7.496079 9.921387 9.145117 4.973576 5.641465 6.399472 2.516837 2.042798 0.000000 4.873871 4.343392 5.158632 4.343329 5.159062 6.939559 9.209527 6.670107 7.509077 6.670173 7.507592 4.152627 1.352412 7.963421 10.269695 9.631049 7.967136 10.273171 9.629105 5.752248 6.917358 7.910222 3.047778 3.291441 2.769359 3.047595 3.289619 2.768710 5.752510 6.919632 7.911185 0.000000 5.185901 4.322884 5.126415 6.832929 9.106735 4.398246 5.204437 6.748302 7.656373 4.190180 1.356382 6.752634 7.466905 2.945616 3.007594 2.871421 6.265354 7.930940 8.639940 7.823806 10.134835 9.896906 7.741505 10.079236 9.839691 5.774431 6.729922 7.793862 3.078440 3.050971 2.697129 8.475877 0.000000 5.188400 6.834987 9.109065 4.323907 5.126566 4.397627 5.205788 4.190727 1.356365 6.751392 7.657539 6.753685 7.467102 6.264889 7.925915 8.639607 2.946296 3.009723 2.874533 3.079135 3.051324 2.696956 5.774811 6.727908 7.793410 7.743029 10.080284 9.840165 7.825722 10.137162 9.898017 8.476406 8.755974 0.000000 H3Mo7S24(3-,11) C1 1 C1 1 C1 1 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 0 0 1441.1400000000008 AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33;34/rA:34nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0012,.1657,.0275;1.6021,.9844,1.7336;3.2399,1.797,-1.5383;-1.597,.9897,1.7339;-3.2325,1.8073,-1.5385;-.0041,-1.9629,1.5667;-.0072,-4.0774,-.8651;-1.6002,-1.0193,-1.5459;-3.2458,-1.7602,1.8338;1.5976,-1.0241,-1.5477;3.24,-1.7701,1.8333;.0032,1.8155,-1.7659;.0066,3.7444,1.5711;1.7403,-2.7735,.082;3.0616,-4.8372,.3564;3.7843,-3.6564,-1.1482;-1.7514,-2.7708,.0821;-3.0837,-4.8278,.3499;-3.7981,-3.6391,-1.1525;-2.9544,.1093,.0226;-5.3332,.5588,.7859;-5.18,-.7682,-.7596;-1.514,2.5221,-.0788;-3.2092,4.3055,.7095;-2.0525,4.8115,-.886;1.5235,2.5171,-.0792;3.2234,4.296,.7095;2.0685,4.8046,-.8867;2.9556,.0989,.0216;5.3371,.5383,.7839;5.177,-.7878,-.7617;.009,4.9499,.958;4.3735,-2.307,1.317;-4.3825,-2.2913,1.3183; 0.0465939 0.0431657 0.0252031 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= 946 946 946 946 946 MxSgAt= 34 MxSgA2= 34. 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 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= 938 938 938 938 938 MxSgAt= 34 MxSgA2= 34. 1 30.0518 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Mo S S S S S S S S S S S S Mo S S Mo S S Mo S S Mo S S Mo S S Mo S S H H H 95 33 33 33 33 33 33 33 33 33 33 33 33 95 33 33 95 33 33 95 33 33 95 33 33 95 33 33 95 33 33 1 1 1 -0.00000 0.01352 0.02375 0.01265 0.02498 0.01035 0.05595 0.01399 -0.00411 0.02977 -0.01391 0.01929 -0.00433 -0.00000 0.08201 0.07370 -0.00000 0.07097 0.06111 -0.00000 0.05662 0.07212 -0.00000 0.04285 0.06571 0.00000 0.04055 0.05034 -0.00000 0.05467 0.07854 -0.00039 0.00077 0.00003 0.00001 0.46445 0.81590 0.43439 0.85796 0.35559 1.92189 0.48055 -0.14108 1.02259 -0.47782 0.66269 -0.14878 0.00000 2.81698 2.53153 0.00001 2.43755 2.09897 0.00001 1.94488 2.47720 0.00000 1.47173 2.25708 -0.00003 1.39295 1.72918 0.00001 1.87784 2.69749 -0.17363 0.34387 0.01278 0.00000 0.16573 0.29114 0.15500 0.30614 0.12688 0.68578 0.17147 -0.05034 0.36489 -0.17050 0.23647 -0.05309 0.00000 1.00517 0.90331 0.00000 0.86978 0.74896 0.00000 0.69398 0.88393 0.00000 0.52515 0.80538 -0.00001 0.49704 0.61701 0.00000 0.67006 0.96253 -0.06196 0.12270 0.00456 0.00000 0.15492 0.27216 0.14490 0.28618 0.11861 0.64107 0.16029 -0.04706 0.34110 -0.15938 0.22105 -0.04963 0.00000 0.93964 0.84443 0.00000 0.81308 0.70014 0.00000 0.64874 0.82631 0.00000 0.49092 0.75288 -0.00001 0.46464 0.57679 0.00000 0.62638 0.89979 -0.05792 0.11470 0.00426 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 0.000135 0.098232 0.013799 0.363099 0.465615 -0.197660 -0.608591 0.038306 -0.013045 0.276555 0.012792 -0.043847 -0.061621 0.001628 0.114611 -0.152444 -0.002578 0.579095 0.446810 0.040234 -0.335587 -0.430294 0.080137 0.174912 0.159643 0.003316 0.531327 0.627103 0.001140 -0.504439 -0.634680 0.006384 0.000774 0.005157 0.053732 0.013333 0.016496 -0.238600 -0.403944 0.292286 -0.100623 -0.038696 0.011847 -0.176099 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0.792 -0.584 -0.156 0.74 9 S 33 0.2063 0.9719 -0.1131 0.2337 0.0633 0.9702 0.9502 -0.2266 -0.2141 -0.2035 -0.1197 0.3231 -8.342 -4.907 13.249 -2.977 -1.751 4.728 -2.783 -1.637 4.419 10 S 33 0.5214 0.8152 0.252 -0.0742 -0.2509 0.9652 0.8501 -0.5219 -0.0704 -0.0709 0.0267 0.0442 -2.907 1.096 1.811 -1.037 0.391 0.646 -0.97 0.365 0.604 11 S 33 0.1506 0.7799 0.6075 0.9473 0.0619 -0.3142 0.2826 -0.6228 0.7295 -0.2671 -0.0723 0.3395 -10.953 -2.965 13.918 -3.908 -1.058 4.966 -3.653 -0.989 4.642 12 S 33 0.9673 0.25 -0.0433 -0.2479 0.9676 0.0475 0.0538 -0.0352 0.9979 -0.0631 -0.0469 0.1101 -2.588 -1.924 4.512 -0.923 -0.687 1.61 -0.863 -0.642 1.505 13 S 33 0.228 0.2331 0.9453 0.9286 -0.3439 -0.1392 0.2926 0.9096 -0.2949 -0.0712 -0.001 0.0722 2.487 0.034 -2.522 0.888 0.012 -0.9 0.83 0.011 -0.841 14 Mo 95 -0.4804 -0.4081 0.7763 -0.6268 0.7789 0.0217 0.6135 0.4761 0.63 -0.8542 -0.5993 1.4535 -35.019 -24.571 59.59 -12.496 -8.767 21.263 -11.681 -8.196 19.877 15 S 33 0.1635 0.7039 -0.6912 0.8586 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-0.6302 1.3185 -28.218 -25.839 54.056 -10.069 -9.22 19.289 -9.412 -8.619 18.031 22 S 33 0.1755 0.9649 -0.1954 0.1294 0.1742 0.9762 0.9759 -0.1966 -0.0943 -0.0645 -0.0221 0.0866 2.252 0.773 -3.025 0.804 0.276 -1.08 0.751 0.258 -1.009 23 Mo 95 -0.2382 -0.5371 0.8092 0.7156 -0.6604 -0.2276 0.6566 0.5248 0.5417 -0.5608 -0.4337 0.9945 -22.993 -17.781 40.774 -8.204 -6.345 14.549 -7.67 -5.931 13.601 24 S 33 0.7509 -0.3703 -0.5469 -0.0963 0.7578 -0.6453 0.6534 0.5372 0.5334 -0.6778 -0.6043 1.2821 -27.789 -24.776 52.565 -9.916 -8.841 18.757 -9.269 -8.264 17.534 25 S 33 -0.6957 0.7181 -0.0152 0.1135 0.1308 0.9849 0.7093 0.6835 -0.1725 -0.0997 -0.0029 0.1026 3.482 0.101 -3.583 1.242 0.036 -1.279 1.161 0.034 -1.195 26 Mo 95 0.3726 -0.5475 0.7493 0.3951 0.8241 0.4058 0.8397 -0.1448 -0.5234 -0.5088 -0.443 0.9518 -20.86 -18.164 39.024 -7.443 -6.481 13.925 -6.958 -6.059 13.017 27 S 33 0.5045 0.5098 0.6969 -0.1719 0.8502 -0.4976 0.8461 -0.1312 -0.5165 -0.5941 -0.5142 1.1083 -24.358 -21.081 45.438 -8.691 -7.522 16.214 -8.125 -7.032 15.157 28 S 33 -0.4389 0.1296 0.8892 0.7931 -0.4093 0.4511 0.4224 0.9031 0.0769 -0.0741 0.0049 0.0692 2.587 -0.17 -2.417 0.923 -0.061 -0.863 0.863 -0.057 -0.806 29 Mo 95 -0.2199 0.5833 0.7819 0.9688 0.2247 0.1048 -0.1146 0.7805 -0.6145 -0.6466 -0.5205 1.1671 -26.511 -21.339 47.85 -9.46 -7.614 17.074 -8.843 -7.118 15.961 30 S 33 0.4289 0.6125 0.664 0.8971 -0.2028 -0.3925 -0.1057 0.764 -0.6365 -0.7077 -0.6456 1.3533 -29.015 -26.469 55.484 -10.353 -9.445 19.798 -9.678 -8.829 18.507 31 S 33 3.0E-4 -0.126 0.992 0.8595 -0.5071 -0.0646 0.5112 0.8527 0.1081 -0.0134 0.006 0.0074 -7.173 3.209 3.963 -2.559 1.145 1.414 -2.392 1.07 1.322 32 H 1 -0.581 0.1716 0.7956 0.2019 0.9774 -0.0634 0.7885 -0.1238 0.6025 -0.0111 0.0041 0.007 -5.907 2.178 3.729 -2.108 0.777 1.331 -1.97 0.727 1.244 33 H 1 2.73455851e-01 -5.34430521e-01 5.57136228e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 42 16 16 16 16 16 16 16 16 16 16 16 16 42 16 16 42 16 16 42 16 16 42 16 16 42 16 16 42 16 16 1 1 1 0.009856032 -0.001332284 -0.000995941 -0.002548882 -0.004897181 0.003971945 0.009363236 -0.001364251 -0.008792382 0.004601050 -0.004806148 0.003998146 -0.007987190 -0.003312079 -0.013385550 -0.000939737 -0.001286278 0.000325482 0.000463694 -0.003945770 -0.010738938 -0.002513145 0.006536072 -0.004296195 -0.004589620 -0.001906516 0.000889581 -0.001104570 0.003402221 -0.001777014 0.002960871 0.002636208 0.001567343 -0.000597561 -0.002177170 0.003504007 -0.001727700 0.005589844 -0.001372598 0.011826748 0.001122951 0.006647503 0.005482434 0.001534181 -0.001594314 0.003111787 -0.004017682 0.002385438 -0.021985423 0.012283811 0.010672958 -0.001404397 -0.005302915 -0.005383310 -0.001715392 -0.005723823 0.004401961 0.010040435 -0.012279643 -0.002940830 -0.013239744 -0.006394286 -0.002736737 -0.001923046 0.005272684 0.007636450 0.025322018 0.004889059 -0.012677007 -0.019492099 0.014573110 0.002688600 -0.000997395 -0.007365302 0.011045453 -0.019037510 -0.007803096 -0.008664452 0.004351359 0.017693920 0.000944087 0.003215344 -0.003110565 0.009537279 0.002035781 -0.005352513 -0.007680114 0.010663464 0.002663501 0.000102394 -0.001633275 0.003789656 0.004322035 0.000381605 0.000257756 0.002927807 -0.000378595 -0.000163588 0.002069102 0.000139421 0.000296116 0.003397812 0.025322018 0.007307960 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) 30.0585 30.0697 30.0732 30.0774 30.0804 30.0843 30.0863 30.0873 30.0889 30.0883 30.0879 30.0885 30.0891 30.0906 30.0907 30.0932 30.0942 30.0951 30.0961 30.0966 30.0983 30.0995 30.0997 30.0999 30.1006 30.1001 30.1036 30.1014 30.1007 30.1022 30.1018 30.1031 30.1015 30.1026 30.0994 30.1024 30.1075 30.1039 30.1033 30.1041 30.1061 30.1072 30.1080 30.1080 30.1079 30.1079 30.1079 30.1079 30.1079 open 1 1 1 -10034.8326924346 -10034.8326940073 -0.000001572673 -10034.8326312315 0.000062775769 -10034.8326913460 -0.000060114515 -10034.8326930352 -0.000001689161 -10034.8326942538 -0.000001218588 -10034.8326944114 -0.000000157572 -10034.8326944154 -0.000000004024 -10034.8326944256 -0.000000010168 -10034.8326944318 -0.000000006235 -10034.8326944343 -0.000000002467 -10034.8326944342 0.000000000055 -10034.8326944350 -0.000000000815 -10034.8326944352 -0.000000000215 -10034.8326944350 0.000000000262 -10034.8326944352 -0.000000000207 -10034.8326944352 -0.000000000011 -10034.8326944352 0.000000000036 -10034.8326944351 0.000000000044 -10034.8326944 19 30.1079 9.701008908034e+03 -4.903126668698e+04 1.669856994327e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762039623 LenY= 14761101631 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. 30.1079 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Mo S S S S S S S S S S S S Mo S S Mo S S Mo S S Mo S S Mo S S Mo S S H H H 95 33 33 33 33 33 33 33 33 33 33 33 33 95 33 33 95 33 33 95 33 33 95 33 33 95 33 33 95 33 33 1 1 1 -0.00000 -0.00140 0.02830 -0.00134 0.02833 -0.00341 -0.00664 -0.01277 -0.00652 -0.01280 -0.00664 0.00752 -0.01670 -0.00000 0.03297 0.06828 -0.00000 0.03291 0.06822 -0.00000 0.05743 0.08478 0.00000 0.05923 0.06089 0.00000 0.05912 0.06082 -0.00000 0.05741 0.08457 0.00039 0.00401 0.00399 0.00001 -0.04818 0.97189 -0.04616 0.97292 -0.11727 -0.22818 -0.43849 -0.22395 -0.43974 -0.22807 0.25815 -0.57364 0.00001 1.13231 2.34511 0.00001 1.13024 2.34332 0.00001 1.97266 2.91192 -0.00000 2.03435 2.09154 -0.00000 2.03051 2.08885 0.00001 1.97181 2.90488 0.17506 1.79380 1.78420 0.00000 -0.01719 0.34679 -0.01647 0.34716 -0.04184 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 11-A -10034.8326944 30.107903 0. 30.002015 6.003E-9 2.632E-5 -42.3765391,-31.7600153,74.1365544,-3.433149,0.734393,-3.2689671 C01 [X(H3Mo7S24)] -0.1595951 0.5333861 0.5603744 0.000002321 -0.000008978 0.000004297 -0.000011253 0.000000204 0.000006410 -0.000003388 -0.000001825 -0.000007365 0.000004984 -0.000007785 0.000020332 0.000002075 0.000017781 0.000022954 -0.000021157 -0.000011121 -0.000057440 0.000002287 -0.000003256 -0.000016662 -0.000008335 -0.000016156 0.000001852 -0.000005854 -0.000004029 -0.000002069 -0.000004371 -0.000001525 0.000004086 -0.000026373 -0.000011504 -0.000014853 0.000024346 0.000005020 0.000001993 0.000015063 -0.000009429 0.000005342 0.000036550 -0.000081289 0.000007520 -0.000001186 -0.000017457 -0.000006320 0.000002802 0.000038304 -0.000063199 -0.000049001 0.000111701 -0.000076051 0.000052620 -0.000011562 0.000015557 -0.000015668 0.000001087 -0.000030370 0.000045611 -0.000072357 -0.000011417 -0.000020282 -0.000001792 0.000017335 0.000004702 0.000017944 -0.000011598 -0.000039828 0.000040989 0.000023701 -0.000009849 -0.000005550 0.000044409 0.000016267 0.000007431 0.000001843 0.000005540 0.000022195 0.000054060 -0.000003548 -0.000000231 0.000018986 -0.000006245 0.000005774 0.000025688 0.000037125 0.000015183 0.000017165 -0.000018002 -0.000012201 -0.000002758 -0.000010402 0.000007761 -0.000002386 -0.000003742 -0.000001263 0.000033757 0.000004516 -0.000003214 -0.000010298 0.000001673 -0.000008851 -0.000014502 1441.1400000000008 AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33;34/rA:34nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0364,.1375,.0034;1.2639,1.3773,1.711;2.6119,2.6168,-1.5592;-1.8061,.4774,1.7057;-3.5991,.7958,-1.5708;.5573,-1.9042,1.5458;1.1577,-3.9355,-.8827;-1.2339,-1.4536,-1.571;-2.6099,-2.6265,1.8069;1.8347,-.5536,-1.5672;3.6138,-.8013,1.8179;-.4974,1.7188,-1.7925;-1.0469,3.5731,1.5415;2.4629,-2.1896,.0655;4.3134,-3.795,.3453;4.6758,-2.4594,-1.1598;-.8869,-3.1747,.0593;-1.5835,-5.5244,.328;-2.6018,-4.5878,-1.1775;-2.8553,-.7527,-.0067;-5.2658,-.9936,.7518;-4.7401,-2.2246,-.7914;-2.1561,1.9689,-.1092;-4.2882,3.2007,.6734;-3.3185,4.0117,-.9209;.7588,2.8235,-.1042;1.8843,5.0113,.6848;.6361,5.1709,-.9143;2.8162,.9092,.0028;4.9745,2.0051,.7687;5.1994,.6864,-.7752;-1.3843,4.7294,.9266;4.854,-.9961,1.3044;-3.5488,-3.4579,1.2902; Gaussian 16 GINC-O0527 RABBANI15 Checking optimization ES64L-G16RevA.03 96 C1[X(H3Mo7S24)] 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 0 0 0 1441.1400000000008 AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33;34/rA:34nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0364,.1375,.0034;1.2639,1.3773,1.711;2.6119,2.6168,-1.5592;-1.8061,.4774,1.7057;-3.5991,.7958,-1.5708;.5573,-1.9042,1.5458;1.1577,-3.9355,-.8827;-1.2339,-1.4536,-1.571;-2.6099,-2.6265,1.8069;1.8347,-.5536,-1.5672;3.6138,-.8013,1.8179;-.4974,1.7188,-1.7925;-1.0469,3.5731,1.5415;2.4629,-2.1896,.0655;4.3134,-3.795,.3453;4.6758,-2.4594,-1.1598;-.8869,-3.1747,.0593;-1.5835,-5.5244,.328;-2.6018,-4.5878,-1.1775;-2.8553,-.7527,-.0067;-5.2658,-.9936,.7518;-4.7401,-2.2246,-.7914;-2.1561,1.9689,-.1092;-4.2882,3.2007,.6734;-3.3185,4.0117,-.9209;.7588,2.8235,-.1042;1.8843,5.0113,.6848;.6361,5.1709,-.9143;2.8162,.9092,.0028;4.9745,2.0051,.7687;5.1994,.6864,-.7752;-1.3843,4.7294,.9266;4.854,-.9961,1.3043;-3.5488,-3.4579,1.2902; Checking optimization 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 32 33 34 98 32 32 32 32 32 32 32 32 32 32 32 32 98 32 32 98 32 32 98 32 32 98 32 32 98 32 32 98 32 32 1 1 1 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 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 97.9055000 31.9720718 31.9720718 1.0078250 1.0078250 1.0078250 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 1 1 1 206.6400000 13.6000000 13.6000000 13.6000000 13.6000000 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 206.6400000 13.6000000 13.6000000 1.0000000 1.0000000 1.0000000 (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 R55 R56 R57 R58 R59 R60 R61 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 14 15 17 17 18 20 20 20 21 23 23 24 26 26 26 27 29 29 30 2 4 6 8 10 12 14 17 20 23 26 29 26 29 26 29 20 23 20 23 14 17 14 17 17 20 17 20 34 14 29 14 29 33 23 26 23 26 32 15 16 17 29 16 18 19 19 21 22 23 22 24 25 25 27 28 29 28 30 31 31 2.4786 2.4789 2.6267 2.5386 2.5388 2.4369 3.4156 3.4202 2.9562 2.8035 2.8032 2.9552 2.3752 2.3552 2.3651 2.3233 2.355 2.3751 2.3232 2.3653 2.4299 2.431 2.3771 2.3762 2.396 2.3595 2.5146 2.6192 1.3564 2.3952 2.3597 2.5145 2.6185 1.3564 2.3764 2.3767 2.5551 2.5555 1.3524 2.4657 2.5438 3.4917 3.1196 2.0446 2.4654 2.5431 2.0446 2.5384 2.5169 2.8119 2.0428 2.5837 2.4866 2.0346 2.5838 2.4863 2.8123 2.0348 2.5388 2.5168 2.0428 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 12 12 12 12 14 14 17 17 17 20 23 23 17 17 17 20 14 29 23 23 23 26 1 1 1 1 6 6 6 6 6 6 7 7 7 7 7 10 10 10 10 11 11 11 15 15 16 16 17 1 1 1 1 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 14 14 1 1 1 1 4 4 4 4 4 5 5 5 8 8 8 8 9 9 9 21 22 1 1 1 1 4 4 4 4 4 5 5 5 12 12 12 12 13 13 13 20 20 1 1 1 1 2 2 2 2 2 3 3 3 12 12 12 12 13 13 13 27 28 1 1 1 1 2 2 2 2 2 2 3 3 3 3 10 10 10 10 11 11 11 14 14 14 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 9 9 9 11 11 12 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 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 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 4 6 10 12 14 17 20 23 6 8 12 14 17 26 29 8 10 20 23 26 29 10 12 14 23 26 29 12 17 20 23 26 14 17 20 29 20 26 20 23 29 26 26 29 20 20 34 34 33 33 26 26 32 32 7 11 15 16 7 10 11 15 16 29 10 11 15 16 29 11 15 16 17 15 16 17 17 29 17 29 29 7 9 18 19 7 8 9 18 19 8 9 18 19 9 14 18 19 14 18 19 18 19 5 9 21 22 5 8 9 21 22 8 21 22 9 21 22 23 21 22 23 23 23 5 13 24 25 5 12 13 24 25 12 24 25 13 20 24 25 20 24 25 24 25 3 13 27 28 3 12 13 27 28 12 27 28 13 27 28 29 27 28 29 29 29 3 11 30 31 3 10 11 14 30 31 10 14 30 31 11 26 30 31 26 30 31 26 30 31 30 31 80.3771 82.28 100.1215 106.4045 86.8131 127.1268 130.7841 95.5996 82.2251 100.082 106.3844 127.1095 86.7916 95.5946 130.8029 89.061 89.1452 89.0534 134.6063 134.6819 89.1355 78.0747 81.9753 85.9516 91.5965 135.2792 128.2362 81.959 85.9718 128.2213 135.2515 91.6061 126.4352 126.4005 90.7164 90.7446 119.5159 116.4849 58.0821 116.4412 119.5347 123.9789 65.607 124.0034 82.0564 74.8705 94.354 96.3098 94.322 96.3102 79.4433 72.9324 97.7437 97.7156 95.2413 88.3599 174.1666 134.4322 84.1844 97.4301 82.5015 126.5786 171.1634 89.1023 94.9184 159.1958 88.8087 101.9844 141.6031 102.5885 135.9655 88.4119 86.5533 86.3813 89.7757 126.5899 122.4473 124.3347 143.4955 89.8376 112.8838 95.1399 88.3151 174.2791 134.2547 84.1789 97.2762 82.4239 126.8235 171.2683 94.8652 159.2087 88.9228 102.0938 102.5347 86.4151 135.8763 88.3121 126.4856 86.4727 89.834 122.6668 143.567 96.1361 97.1053 158.9177 153.0323 106.5007 109.3323 80.123 104.7974 149.9743 88.3762 87.7317 86.5678 100.4934 145.3289 97.7105 95.3055 79.2917 82.3963 133.9778 109.811 137.8079 99.3289 93.2078 157.3962 154.5863 104.5134 111.8571 80.5969 100.9267 146.5358 86.3273 85.4219 85.4444 102.7508 95.5963 147.2161 100.4613 133.7939 82.1377 84.147 104.1936 133.6949 99.3325 93.206 157.3943 154.5762 104.4971 111.8561 80.6021 100.928 146.5486 86.3585 85.44 85.4509 102.7318 147.2159 100.4468 95.5846 82.1121 84.1465 133.7955 104.2436 133.72 96.1528 97.0825 158.9514 152.9956 106.4761 109.3665 80.0864 96.2116 104.8195 149.9889 88.3802 137.1945 87.7259 86.5896 100.5397 95.2982 145.2736 97.6594 133.938 79.2766 82.4158 126.4462 121.2642 91.4602 109.8541 137.8377 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 2 4 6 14 17 20 5 5 3 3 2 4 6 14 17 20 5 5 3 3 1 1 1 1 1 1 20 23 26 29 1 1 1 1 1 1 20 23 26 29 8 10 12 23 26 29 9 13 13 11 8 10 12 23 26 29 9 13 13 11 4 2 2 8 10 12 1 1 1 1 4 2 2 8 10 12 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.4591 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.4986 188.6845 177.5481 177.5778 181.461 193.2414 192.5368 192.5385 193.2353 188.921 171.1052 172.2527 179.6617 180.3073 181.9002 178.3089 182.2075 177.7774 181.76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 2 2 2 2 4 4 4 4 8 8 8 8 12 12 12 12 20 20 20 20 26 26 26 26 1 1 1 1 7 7 7 7 11 11 11 11 15 15 15 15 16 16 16 16 2 2 2 2 4 4 4 4 10 10 10 10 12 12 12 12 20 20 20 20 23 23 23 23 29 29 29 29 7 7 7 7 9 9 9 9 18 18 18 18 19 19 19 19 2 2 2 2 6 6 6 6 10 10 10 10 12 12 12 12 14 14 14 14 17 17 17 17 26 26 26 26 5 5 5 5 9 9 9 9 21 21 21 21 22 22 22 22 2 2 2 2 6 6 6 6 8 8 8 8 10 10 10 10 17 17 17 17 26 26 26 26 29 29 29 29 4 4 4 4 6 6 6 6 8 8 8 8 10 10 10 10 14 14 14 14 20 20 20 20 23 23 23 23 4 4 4 4 6 6 6 6 8 8 8 8 12 12 12 12 17 17 17 17 23 23 23 23 20 20 20 20 20 20 17 17 17 17 17 17 20 20 20 20 20 20 20 34 34 34 34 34 34 34 17 17 17 17 17 17 34 34 34 34 34 34 33 33 33 33 33 33 33 33 33 33 33 33 33 26 26 26 26 26 26 23 23 23 23 23 23 26 26 26 26 26 26 32 32 32 32 32 32 23 23 23 23 23 23 32 32 32 32 32 32 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 29 29 29 29 6 6 6 6 6 7 7 7 7 7 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 8 8 8 8 9 9 9 9 21 21 21 21 22 22 22 22 12 12 12 12 12 13 13 13 13 13 27 27 27 27 27 28 28 28 28 28 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 4 6 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 26 20 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 20 20 20 20 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 29 29 29 29 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 17 17 17 17 17 17 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 29 29 29 29 29 29 23 23 23 23 23 23 26 26 26 26 26 26 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 29 23 17 29 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 6 7 9 14 18 19 4 5 9 21 22 23 1 6 7 8 14 18 19 1 6 7 8 14 18 19 1 4 8 21 22 23 1 4 8 21 22 23 1 6 7 10 15 16 17 1 2 10 26 30 31 4 5 13 20 24 25 2 3 13 27 28 29 1 4 12 20 24 25 1 4 12 20 24 25 1 2 12 27 28 29 1 2 12 27 28 29 8 9 18 19 8 9 18 19 8 9 18 19 8 9 18 19 8 9 18 19 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 12 13 24 25 12 13 24 25 12 13 24 25 12 13 24 25 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 160.1625 0.6935 26.3359 -87.3835 84.7621 -74.7068 -49.0645 -162.7839 -14.8231 -174.2921 -148.6498 97.6308 -91.7497 108.7813 134.4236 20.7043 24.0859 -135.3831 -109.7408 136.5399 -154.3384 46.1927 71.835 -41.8844 -80.0628 -73.7217 -84.8178 -74.289 -14.6241 163.1249 82.6908 -110.9723 -174.1092 3.6398 -76.7943 89.5426 -140.4092 37.3398 -43.0943 123.2426 96.7567 -85.4943 -165.9285 0.4085 -84.7844 74.6735 50.3304 162.7991 -160.1633 -0.7054 -25.0485 87.4202 14.8667 174.3246 149.9815 -97.5498 91.7968 -108.7454 -133.0884 -20.6198 155.6333 -44.9088 -69.2519 43.2168 154.3415 -46.2006 -70.5436 41.925 -24.0698 135.388 111.045 -136.4863 14.6082 -163.1298 -82.8082 111.0018 174.0827 -3.6553 76.6663 -89.5237 141.9369 -35.8011 44.5205 -121.6695 -96.7531 85.5089 165.8305 -0.3595 107.6755 -70.6335 7.9923 -157.8215 -173.3759 8.3152 86.941 -78.8728 -85.2099 96.4812 175.107 9.2932 -4.894 176.7971 -104.5772 89.609 -138.494 43.1971 121.8229 -43.991 -138.6347 43.0563 121.6821 -44.1317 39.8051 -138.5038 -59.878 134.3082 0.0388 178.487 102.4214 -95.8281 -178.4784 -0.0302 -76.0958 85.6548 -102.2886 76.1596 0.094 161.8446 95.8368 -85.7149 -161.7806 -0.03 -174.7829 3.0096 -74.1732 86.1153 -90.1122 87.6803 10.4976 170.7861 0.1436 177.9362 100.7534 -98.9581 74.7461 -107.4614 175.3559 -24.3556 -38.2236 139.5689 62.3861 -137.3254 140.305 -41.9025 -119.0853 41.2032 140.109 -42.0984 -119.2812 41.0073 174.7683 -3.0091 74.1022 -86.1117 90.1793 -87.5981 -10.4868 -170.7007 -74.8122 107.4103 -175.4784 24.3078 -0.2068 -177.9842 -100.8729 98.9132 38.2065 -139.5709 -62.4596 137.3265 -140.1398 42.0828 119.1941 -41.0198 -140.3284 41.8942 119.0055 -41.2084 -107.6418 70.5982 -7.912 157.7834 173.4138 -8.3462 -86.8564 78.839 85.2908 -96.4692 -174.9794 -9.284 4.9335 -176.8265 104.6634 -89.6413 138.522 -43.2379 -121.7481 43.9472 -39.7621 138.478 59.9678 -134.3369 -82.1076 -166.8435 1.7055 -124.9074 99.6786 91.1599 81.4885 -171.5833 -1.6254 -87.9326 -85.2686 134.9624 44.4757 94.2388 144.5557 -1.5762 93.2861 -137.8837 -89.8102 139.8462 -170.3907 -120.0738 93.7943 -171.3435 -42.5132 5.5603 -54.7354 -106.4396 1.589 146.2969 98.0735 -106.4345 -147.5571 160.7387 -91.2327 53.4753 5.2518 160.7438 -139.8797 170.2784 119.6374 -93.7376 42.6462 -5.415 171.1524 147.4749 -160.8152 91.1319 -160.826 -53.5158 -5.2984 -73.4034 -177.5749 11.4495 -125.8692 106.7474 97.7491 73.4044 177.5708 -11.4468 -106.6664 -97.7395 125.8611 44.2619 99.5086 -10.9439 99.8786 -157.9687 -110.3796 140.0002 -164.7531 84.7944 -164.3831 -62.2304 -14.6413 -44.2677 -99.5122 10.9419 157.9596 110.3638 -99.8427 -140.0438 164.7117 -84.8342 62.1835 14.5877 164.3812 -0.0691 -103.021 144.4413 82.1973 103.0644 0.1125 -112.4252 -174.6692 -144.6733 112.3749 -0.1629 -62.4069 -82.7121 174.3361 61.7983 -0.4457 41.7005 -61.2514 -173.7891 123.9669 9.4772 -113.0269 -39.4321 121.0126 160.4158 88.9365 -33.5675 40.0273 -159.528 -120.1249 -125.8437 111.6522 -174.753 -14.3083 25.0949 -161.7497 75.7462 149.341 -50.2143 -10.8111 47.642 -74.8621 -1.2673 159.1774 -161.4194 3.0819 -110.5697 156.7355 113.3216 113.1893 -0.4622 -93.1571 -136.5709 -152.6153 93.7332 1.0383 -42.3755 -104.5603 141.7882 49.0934 5.6795 -3.0417 -113.191 -45.0995 152.61 104.5255 110.5698 0.4205 68.512 -93.7785 -141.863 -156.7227 93.128 161.2196 -1.071 -49.1555 -113.2594 136.5913 -155.3172 42.3923 -5.6922 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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. 0.00011 0.00014 0.00147 0.00196 0.00203 0.00206 0.00257 0.00283 0.00339 0.00371 0.00413 0.00450 0.00456 0.00485 0.00575 0.00619 0.00648 0.00731 0.00757 0.00822 0.00878 0.00885 0.00936 0.00985 0.01033 0.01081 0.01180 0.01216 0.01331 0.01361 0.01405 0.01577 0.01661 0.01692 0.01842 0.02013 0.02196 0.02367 0.02403 0.02509 0.02715 0.03176 0.03323 0.03411 0.03597 0.03685 0.03833 0.04121 0.04240 0.04324 0.04512 0.04543 0.04845 0.04908 0.04931 0.04969 0.05186 0.05249 0.05404 0.05573 0.05688 0.05823 0.05901 0.06009 0.06084 0.06151 0.06324 0.06385 0.06521 0.06710 0.06760 0.07043 0.07148 0.07365 0.07581 0.07635 0.07747 0.07890 0.08114 0.08288 0.08452 0.08831 0.08947 0.09053 0.09934 0.10913 0.11388 0.12257 0.12522 0.13811 0.14380 0.14565 0.15080 0.25453 0.25462 0.26022 Angle between quadratic step and forces= 77.46 degrees. 1 2 3 0.00064379 0.00000473 0.00000000 0.00002575 0.00000297 0.00000297 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 4.68391 4.68441 4.96383 4.79725 4.79763 4.60498 6.45451 6.46317 5.58634 5.29791 5.29735 5.58443 4.48853 4.45061 4.46943 4.39034 4.45036 4.48823 4.39024 4.46981 4.59180 4.59388 4.49209 4.49044 4.52772 4.45885 4.75185 4.94965 2.56316 4.52619 4.45918 4.75176 4.94816 2.56319 4.49082 4.49127 4.82850 4.82927 2.55569 4.65948 4.80705 6.59833 5.89513 3.86369 4.65889 4.80571 3.86380 4.79688 4.75626 5.31364 3.86031 4.88253 4.69891 3.84482 4.88265 4.69841 5.31442 3.84516 4.79768 4.75613 3.86033 1.40284 1.43606 1.74745 1.85711 1.51517 2.21878 2.28261 1.66853 1.43510 1.74676 1.85676 2.21848 1.51480 1.66844 2.28294 1.55441 1.55588 1.55428 2.34932 2.35064 1.55571 1.36266 1.43074 1.50014 1.59866 2.36107 2.23814 1.43045 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1.50325 -1.57296 1.52989 0.18351 2.98056 0.00311 3.10597 1.75959 -1.72655 1.30521 -1.87512 3.06168 -0.42446 -0.66681 2.43605 1.08966 -2.39647 2.44910 -0.73123 -2.07761 0.71944 2.44582 -0.73450 -2.08089 0.71616 3.05019 -0.05262 1.29340 -1.50330 1.57311 -1.52971 -0.18368 -2.98038 -1.30542 1.87495 -3.06221 0.42428 -0.00329 -3.10611 -1.76008 1.72640 0.66668 -2.43613 -1.09010 2.39638 -2.44594 0.73443 2.08046 -0.71625 -2.44917 0.73120 2.07723 -0.71947 -1.87896 1.23249 -0.13853 2.75419 3.02623 -0.14551 -1.51652 1.37619 1.48810 -1.68364 -3.05465 -0.16194 0.08585 -3.08589 1.82629 -1.56418 2.41748 -0.75426 -2.12527 0.76744 -0.69432 2.41713 1.04611 -2.34436 -1.43342 -2.91244 0.03014 -2.18058 1.74029 1.59123 1.42186 -2.99543 -0.02873 -1.53570 -1.48884 2.35501 0.77657 1.64556 2.52614 -0.02786 1.62974 -2.40798 -1.56896 2.44127 -2.97292 -2.09235 1.63684 -2.98875 -0.74328 0.09574 -0.95521 -1.85771 0.02808 2.55338 1.71175 -1.85759 -2.57499 2.80569 -1.59170 0.93360 0.09197 2.80582 -2.44105 2.97299 2.09180 -1.63643 0.74360 -0.09536 2.98864 2.57482 -2.80578 1.59153 -2.80612 -0.93358 -0.09197 -1.28113 -3.09918 0.19976 -2.19669 1.86224 1.70588 1.28116 3.09915 -0.19975 -1.86195 -1.70586 2.19668 0.77254 1.73671 -0.19094 1.74282 -2.75664 -1.92599 2.44386 -2.87516 1.48038 -2.86905 -1.08533 -0.25467 -0.77254 -1.73674 0.19094 2.75660 1.92592 -1.74270 -2.44405 2.87494 -1.48057 1.08509 0.25441 2.86898 -0.00006 -1.79845 2.52312 1.43933 1.79864 0.00024 -1.96137 -3.04516 -2.52351 1.96128 -0.00033 -1.08412 -1.43996 3.04482 1.08322 -0.00057 0.72871 -1.06969 -3.03129 2.16810 0.16538 -1.97333 -0.68849 2.11196 2.79965 1.55067 -0.58803 0.69681 -2.78593 -2.09824 -2.19758 1.94690 -3.05144 -0.25100 0.43670 -2.82397 1.32051 2.60536 -0.87739 -0.18969 0.83107 -1.30763 -0.02279 2.77765 -2.81784 0.05319 -1.92996 2.73500 1.97666 1.97546 -0.00769 -1.62591 -2.38426 -2.66382 1.63622 0.01800 -0.74035 -1.82502 2.47501 0.85679 0.09845 -0.05315 -1.97527 -0.78666 2.66387 1.82481 1.92988 0.00776 1.19637 -1.63629 -2.47534 -2.73504 1.62602 2.81464 -0.01802 -0.85708 -1.97648 2.38459 -2.70998 0.74055 -0.09851 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.005819 0.000645 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.447389e-07 0.000000 2.478619 0.000000 3.949963 3.748074 0.000000 2.478883 3.199100 5.895315 0.000000 3.950245 5.895509 6.472487 3.748525 0.000000 2.626745 3.360678 5.856751 3.359005 5.854786 0.000000 4.335923 5.913025 6.745732 5.912442 6.744266 3.222486 0.000000 2.538595 5.002425 5.599894 3.846110 3.264045 3.622942 3.514672 0.000000 4.185072 5.571783 8.129540 3.207868 4.909084 3.258962 4.810593 3.831301 0.000000 2.538798 3.847176 3.264321 5.002973 5.598877 3.625784 3.516212 3.197879 5.952754 0.000000 4.182987 3.206192 4.908336 5.569790 8.127703 3.260738 4.811304 5.950617 6.485769 3.832082 0.000000 2.436852 3.936167 3.244742 3.935863 3.243777 5.038071 5.961293 3.264281 6.024913 3.263885 6.023864 0.000000 3.897461 3.192205 4.890362 3.191660 4.890180 5.707360 8.192430 5.915286 6.399078 5.915875 6.397961 3.854417 0.000000 3.415579 4.107119 5.075816 5.294127 6.952594 2.429876 2.377114 4.109299 5.381132 2.395159 2.514521 5.243187 6.907032 0.000000 5.873849 6.157654 6.901689 7.586286 9.346364 4.373177 3.389186 6.318773 7.171700 4.506429 3.408783 7.623309 9.189798 2.465690 0.000000 5.504728 5.882436 5.494328 7.671406 8.901668 4.958885 3.825272 6.008781 7.868288 3.445273 3.569812 6.679752 8.742882 2.543782 2.044575 0.000000 3.420163 5.298539 6.957264 4.110155 5.077245 2.430978 2.376240 2.395967 2.514570 4.113767 5.383476 5.246667 6.910570 3.491685 5.244979 5.739487 0.000000 5.878403 7.592922 9.351018 6.161877 6.900160 4.378575 3.391807 4.505469 3.411501 6.323289 7.179041 7.624893 9.193728 5.250019 6.145288 7.126426 2.465380 0.000000 5.504921 7.672571 8.901379 5.882326 5.489267 4.959627 3.826996 3.442231 3.571166 6.009065 7.870374 6.676778 8.741329 5.739976 7.125131 7.582448 2.543075 2.044635 0.000000 2.956163 4.945186 6.607142 2.355028 2.323215 3.922006 5.196322 2.359520 2.619244 4.946839 6.721663 3.854516 4.937591 5.509444 7.795528 7.807726 3.121768 4.949602 4.017845 0.000000 5.402377 7.012641 8.968466 3.878561 3.372534 5.947051 7.251642 4.675744 3.291373 7.482497 8.945373 6.047176 6.267188 7.850732 9.988644 10.229230 4.940741 5.853724 4.872022 2.538402 0.000000 5.323190 7.435278 8.836350 4.705828 3.321445 5.798954 6.141606 3.673650 3.383879 6.828063 8.866893 5.878221 7.259197 7.253924 9.258762 9.426054 4.058792 4.701677 3.210318 2.516903 2.042788 0.000000 2.803533 3.919113 5.025507 2.375070 2.365324 5.010217 6.814765 3.834167 4.999513 4.941174 6.684249 2.376439 2.555133 6.217676 8.676595 8.209056 5.300611 7.527834 6.658089 2.811859 4.380433 4.972753 0.000000 5.282965 5.935228 7.275720 3.826615 3.360773 7.092225 9.110652 6.002379 6.169119 7.523619 8.931245 4.758911 3.376121 8.660437 11.092098 10.758752 7.252056 9.141221 8.181107 4.259691 4.307510 5.637740 2.583725 0.000000 5.160998 5.904682 6.125568 4.655903 3.292936 7.490243 9.121139 5.885402 7.211691 6.914871 8.872555 3.738489 3.378737 8.535492 10.990604 10.287932 7.649746 9.772752 8.633129 4.873368 5.625236 6.397619 2.486558 2.034591 0.000000 2.803235 2.375227 2.365118 3.918912 5.025281 5.011321 6.815293 4.941198 6.685925 3.834392 4.998433 2.376677 2.555542 5.297564 7.526023 6.660807 6.222000 8.680948 8.208019 5.085255 7.183150 7.496185 3.037521 5.120394 4.324680 0.000000 5.282716 3.826818 3.361260 5.934421 7.275026 7.094073 9.112057 7.523737 8.932659 6.003487 6.169392 4.759197 3.375563 7.250652 9.141442 8.185751 8.664987 11.097431 10.758031 7.494372 9.337406 9.920702 5.119686 6.432553 5.535902 2.583788 0.000000 5.160345 4.655952 3.292816 5.903989 6.124524 7.490939 9.121309 6.914623 8.873549 5.884943 7.210953 3.738066 3.378822 7.646850 9.772157 8.637167 8.539133 10.993536 10.285164 6.935590 8.695357 9.143970 4.324006 5.536318 4.121006 2.486290 2.034773 0.000000 2.955152 2.355162 2.323267 4.944854 6.606486 3.924091 5.196728 4.946044 6.722949 2.359695 2.618453 3.854651 4.938373 3.119571 4.948556 4.019648 5.513169 7.800899 7.808001 5.910022 8.336663 8.218872 5.085196 7.494859 6.936373 2.812270 4.261513 4.873961 0.000000 5.402089 3.879579 3.372700 7.013417 8.968980 5.949593 7.251570 7.482035 8.947166 4.675610 3.290598 6.048381 6.270050 4.939445 5.852905 4.872352 7.854281 9.994685 10.230022 8.337427 10.670310 10.709715 7.184523 9.340023 8.697992 4.382266 4.312064 5.628163 2.538823 0.000000 5.321734 4.706054 3.322102 7.434691 8.835073 5.800578 6.140711 6.826415 8.867149 3.672297 3.383957 5.878215 7.260610 4.057874 4.703488 3.212179 7.255861 9.262689 9.425320 8.218256 10.708549 10.357010 7.496079 9.921387 9.145117 4.973576 5.641465 6.399472 2.516837 2.042798 0.000000 4.873871 4.343392 5.158632 4.343329 5.159062 6.939559 9.209527 6.670107 7.509077 6.670173 7.507592 4.152627 1.352412 7.963421 10.269695 9.631049 7.967136 10.273171 9.629105 5.752248 6.917358 7.910222 3.047778 3.291441 2.769359 3.047595 3.289619 2.768710 5.752510 6.919632 7.911185 0.000000 5.185901 4.322884 5.126415 6.832929 9.106735 4.398246 5.204437 6.748302 7.656373 4.190180 1.356382 6.752634 7.466905 2.945616 3.007594 2.871421 6.265354 7.930940 8.639940 7.823806 10.134835 9.896906 7.741505 10.079236 9.839691 5.774431 6.729922 7.793862 3.078440 3.050971 2.697129 8.475877 0.000000 5.188400 6.834987 9.109065 4.323907 5.126566 4.397627 5.205788 4.190727 1.356365 6.751392 7.657539 6.753685 7.467102 6.264889 7.925915 8.639607 2.946296 3.009723 2.874533 3.079135 3.051324 2.696956 5.774811 6.727908 7.793410 7.743029 10.080284 9.840165 7.825722 10.137162 9.898017 8.476406 8.755974 0.000000 H3Mo7S24(3-,11) C1 1 C1 1 C1 1 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 0 0 1441.1400000000008 AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33;34/rA:34nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0012,.1657,.0275;1.6021,.9844,1.7336;3.2399,1.797,-1.5383;-1.597,.9897,1.7339;-3.2325,1.8073,-1.5385;-.0041,-1.9629,1.5667;-.0072,-4.0774,-.8651;-1.6002,-1.0193,-1.5459;-3.2458,-1.7602,1.8338;1.5976,-1.0241,-1.5477;3.24,-1.7701,1.8333;.0032,1.8155,-1.7659;.0066,3.7444,1.5711;1.7403,-2.7735,.082;3.0616,-4.8372,.3564;3.7843,-3.6564,-1.1482;-1.7514,-2.7708,.0821;-3.0837,-4.8278,.3499;-3.7981,-3.6391,-1.1525;-2.9544,.1093,.0226;-5.3332,.5588,.7859;-5.18,-.7682,-.7596;-1.514,2.5221,-.0788;-3.2092,4.3055,.7095;-2.0525,4.8115,-.886;1.5235,2.5171,-.0792;3.2234,4.296,.7095;2.0685,4.8046,-.8867;2.9556,.0989,.0216;5.3371,.5383,.7839;5.177,-.7878,-.7617;.009,4.9499,.958;4.3735,-2.307,1.317;-4.3825,-2.2913,1.3183; 0.0465939 0.0431657 0.0252031 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 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= 938 938 938 938 938 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -10034.8326944349 -10034.8326944348 0.000000000076 -10034.8326944351 -0.000000000266 -10034.8326944349 0.000000000160 -10034.8326944350 -0.000000000116 -10034.8326944 5 30.1079 9.701008907680e+03 -4.903126670659e+04 1.669856996323e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762039623 LenY= 14761101631 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. 30.1079 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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. 10112 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 14763950080 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 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= 105 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.90D-13 1.00D-09 XBig12= 2.67D+05 4.69D+02. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.90D-13 1.00D-09 XBig12= 5.87D+05 1.64D+02. 102 vectors produced by pass 2 Test12= 2.90D-13 1.00D-09 XBig12= 1.83D+04 1.30D+01. 102 vectors produced by pass 3 Test12= 2.90D-13 1.00D-09 XBig12= 9.48D+02 2.58D+00. 102 vectors produced by pass 4 Test12= 2.90D-13 1.00D-09 XBig12= 3.31D+01 5.77D-01. 102 vectors produced by pass 5 Test12= 2.90D-13 1.00D-09 XBig12= 8.57D-01 7.45D-02. 102 vectors produced by pass 6 Test12= 2.90D-13 1.00D-09 XBig12= 1.29D-02 9.19D-03. 102 vectors produced by pass 7 Test12= 2.90D-13 1.00D-09 XBig12= 1.68D-04 7.89D-04. 93 vectors produced by pass 8 Test12= 2.90D-13 1.00D-09 XBig12= 1.59D-06 5.54D-05. 45 vectors produced by pass 9 Test12= 2.90D-13 1.00D-09 XBig12= 1.71D-08 6.59D-06. 7 vectors produced by pass 10 Test12= 2.90D-13 1.00D-09 XBig12= 1.61D-10 7.24D-07. 3 vectors produced by pass 11 Test12= 2.90D-13 1.00D-09 XBig12= 1.67D-12 7.15D-08. 2 vectors produced by pass 12 Test12= 2.90D-13 1.00D-09 XBig12= 1.66D-14 5.76D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-13 Solved reduced A of dimension 966 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 895.78 Bohr**3. 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0.135963 81 0.112836e+01 0.052449 0.120769 82 0.108455e+01 0.035248 0.081161 83 0.107860e+01 0.032862 0.075667 84 0.107821e+01 0.032705 0.075307 85 0.107324e+01 0.030695 0.070678 86 0.107278e+01 0.030513 0.070258 87 0.107137e+01 0.029940 0.068939 88 0.106685e+01 0.028103 0.064709 0.110000e+02 1.041393 2.397895 0.218302e+10 9.339058 21.503976 0.121901e+09 8.086007 18.618719 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0031 1.4129 1.4265 2.0078 -676.6729 -659.6523 -518.6085 -0.0121 -0.0177 -4.7120 -58.3617 -41.3410 99.7027 -0.0121 -0.0177 -4.7120 -0.0787 55.3453 -12.9424 -0.0061 19.1601 29.3259 0.0465 -0.4661 42.9717 0.1364 -28303.4579 -25692.9941 -3962.2221 -1.2971 -0.1228 0.9726 -219.9437 -0.1695 -23.8805 -9289.5038 -4926.7648 -4512.1532 -34.9145 -0.7578 0.0872 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 11-A -10034.8326944 30.107903 0. 30.002015 2.376E-9 2.633E-5 0.0728865 0.1233754 -42.3766033,-31.7599534,74.1365567,-3.4331711,0.7344039,-3.2689496 C01 [X(H3Mo7S24)] -0.1595977 0.5333897 0.5603758 -0.7572898 -0.2801007 -0.0064785 -0.2816997 0.1172213 0.0185661 -0.0599725 0.1992705 -0.1421491 -0.0197468 0.0635898 -0.0086253 0.022078 -0.2046588 0.0123935 0.0335192 -0.1001006 -0.1765306 -0.3327802 0.0200954 0.1398771 0.1141872 -0.0834346 0.2082036 0.3305292 0.0467519 -0.414295 -0.0343496 0.0446586 0.0011308 0.0879016 -0.1883752 0.0155397 0.026403 -0.1014266 -0.1762638 -0.1962821 -0.0933415 -0.2295796 -0.1876883 -0.2159204 0.0995844 -0.3033281 -0.13761 -0.4162342 -0.202456 0.0228947 0.0020525 0.0210307 -0.2740895 -0.0048241 -0.0136279 0.0489657 -0.3383516 -0.4280006 0.0000385 0.0642227 -0.0014103 -0.4223699 -0.2173346 0.099272 -0.3450685 -0.2567885 0.1895074 0.0047802 0.0361008 0.1207364 0.069247 -0.0210479 0.0866669 0.0314536 -0.1030068 -0.1214628 -0.1511346 0.1152154 -0.1032551 -0.0779746 0.1184534 0.1956144 0.130468 -0.3566451 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