Gaussian 16 GINC-O0565 RABBANI15 Checking optimization ES64L-G16RevA.03 8-Dec-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 93 93 C1[X(H2Mo7S24)] C1[X(H2Mo7S24)] UM06L Gen/Auto FOpt #p opt freq um06l/gen/auto pseudo=read scf=(xqc,intrep,maxconventionalcycle=350) 1441.1400000000008 -4 3 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/rA:33nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1568,-.0214,.0338;.9298,1.5586,1.7248;2.1478,3.0354,-1.5793;-2.0579,.0954,1.7103;-3.799,.1144,-1.6926;.8281,-1.6136,1.7475;1.8499,-3.2567,-1.5276;-1.0976,-1.7357,-1.5502;-1.9866,-3.1145,1.4786;1.6997,-.0404,-1.6771;3.6653,-.1878,1.6115;-.971,1.7924,-1.5641;-1.7408,3.3048,1.3554;2.5176,-1.4503,.0001;4.5511,-2.9945,.3857;4.6938,-1.7244,-1.2154;.2141,-3.0412,.0026;.5865,-5.1497,1.1002;-.5451,-5.3741,-.6346;-2.8966,-1.2403,-.0365;-5.0261,-1.8728,.8351;-4.5545,-3.0423,-.8183;-2.8243,1.4376,-.0701;-4.8768,2.2464,.8113;-4.3639,3.3325,-.8861;.4632,3.0324,-.0553;1.0366,5.0959,1.0109;.0045,5.4398,-.7649;2.5812,1.3078,.0557;4.5323,2.8111,.712;5.0569,1.2036,-.4707;-2.2148,4.2947,.5619;-2.5232,-4.105,.7256; 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 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 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 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 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 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 33 14 29 14 29 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 2.5568 2.5373 2.5381 2.5165 2.5247 2.5507 3.0324 3.0426 2.9995 3.0422 3.1174 3.0437 2.3576 2.3613 2.2717 2.4178 2.3535 2.3577 2.3221 2.3094 2.4361 2.3366 2.4582 2.2503 2.4158 2.4027 2.6509 2.5762 1.355 2.3388 2.3658 2.3468 2.415 2.4068 2.4231 2.587 2.6309 1.3544 2.5823 2.5076 2.7995 2.7594 2.0486 2.406 2.5347 2.0833 2.3864 2.5704 2.6791 2.0794 2.3756 2.5743 2.0794 2.3924 2.5514 2.7335 2.0825 2.5491 2.5332 2.0635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 17 20 23 23 17 17 17 20 23 23 23 26 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 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 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 1 8 9 9 9 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 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 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 26 29 26 26 29 20 20 33 33 26 26 32 32 7 11 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 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 11 14 30 31 11 26 30 31 26 30 31 26 30 31 30 31 81.5459 77.0669 98.0658 96.3474 85.6238 124.6334 130.9094 95.6746 82.7338 99.6239 98.1657 133.616 98.2688 97.0542 130.4752 98.206 99.6417 96.6265 131.6207 123.8234 85.4121 80.9797 88.3232 90.099 88.7058 136.3587 129.6652 79.3686 84.0276 130.7462 128.6968 80.8928 127.5614 137.5812 89.0084 88.9172 127.8697 106.6085 73.0114 125.6294 161.3875 108.8948 125.3858 72.7596 125.4202 96.4901 86.884 92.2674 93.7295 98.3192 88.894 93.3326 93.1401 96.5224 99.798 145.3139 102.0111 108.1942 83.2656 113.5118 160.4273 93.9298 84.3946 162.721 82.3712 81.6139 138.8754 109.8227 137.9867 91.2501 93.1781 80.4512 88.1231 135.0314 107.9369 125.2113 130.7204 95.6851 125.9405 100.99 85.4416 152.1198 151.586 112.0412 107.0084 79.586 98.8634 145.9708 90.5368 96.5337 87.631 85.5318 97.9956 148.3007 99.9721 134.3718 81.3866 82.2914 111.7813 140.2876 97.7367 87.6602 156.0982 151.7827 109.6791 108.5287 81.399 101.3812 148.5906 87.82 93.9193 86.6438 87.4796 147.5234 98.4402 100.254 84.6964 84.0691 136.4721 107.0726 135.5898 96.85 87.7123 155.2516 152.6549 109.9729 107.5982 81.8739 101.2164 148.5224 88.4706 95.2273 86.9396 85.0159 100.1302 147.7147 98.9315 136.5404 84.9342 83.9083 108.2011 136.3518 99.6703 85.3823 151.6266 153.7028 111.1367 105.51 79.962 98.9313 146.6574 91.2539 96.8979 86.8756 83.7426 149.4027 101.7282 99.2663 82.6749 84.3061 133.8397 109.9008 138.2361 98.3931 97.9329 161.4361 149.284 106.0666 108.5234 85.6616 95.9882 106.8961 146.585 81.0897 163.4525 134.1443 83.6782 93.6714 106.6314 92.3549 144.0817 100.8668 139.8766 81.7056 70.7114 127.7307 127.7557 88.6944 103.3812 140.7802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 2 4 6 14 20 1 7 5 5 3 2 4 6 14 20 1 7 5 5 3 1 1 1 1 1 14 17 20 23 26 1 1 1 1 1 14 17 20 23 26 8 10 12 23 29 15 9 9 13 13 8 10 12 23 29 15 9 9 13 13 4 2 2 8 12 7 1 1 1 1 4 2 2 8 12 7 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.1698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.6117 173.4143 178.8048 177.9256 178.8936 186.4316 185.3969 184.5624 185.0526 184.9311 182.5366 178.2191 182.3717 179.5292 192.9878 170.2146 189.7822 168.6508 190.1272 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 2 2 2 4 4 4 8 8 8 12 12 12 20 20 20 26 26 26 1 1 1 1 7 7 7 7 11 11 11 11 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 26 26 26 26 29 29 29 29 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 17 17 17 17 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 33 33 33 33 33 33 17 17 17 17 17 17 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 2 4 6 10 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 1 1 1 1 1 1 1 1 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 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 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 26 20 14 14 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 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 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 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 20 20 20 20 20 20 20 20 20 20 20 20 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 16 7 11 16 7 11 16 7 11 16 7 11 16 7 11 16 29 23 17 29 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 7 9 18 19 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 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 8 14 18 19 1 6 8 14 18 19 1 4 8 21 22 23 1 4 8 21 22 23 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 31 177.0067 2.7038 -98.3148 103.0629 -71.2401 -172.2586 -0.3852 -174.6882 84.2933 -88.3459 97.3511 -3.6674 36.4297 -137.8733 121.1082 -139.4715 46.2255 -54.7931 -79.3512 -81.0448 -81.0674 -80.259 -6.1053 -174.6732 112.4914 -101.0403 179.2598 10.6919 -62.1435 84.3248 77.7788 -90.789 -163.6244 -17.1562 -96.5121 93.2733 31.437 157.7961 178.0866 7.872 -53.9643 72.3947 -0.8191 -171.0337 127.13 -106.5109 66.2582 -103.9564 -165.7927 -39.4336 135.0851 -35.1295 -96.9658 29.3933 133.4804 -36.7342 -98.5705 27.7886 -36.7947 152.9907 91.1544 -142.4865 -43.9225 145.8629 84.0266 -149.6143 104.5521 -85.2301 -13.9246 -158.0803 -176.8372 -6.6195 64.686 -79.4696 -68.0143 102.2035 173.509 29.3533 7.0068 177.2245 -111.47 104.3744 -132.3599 37.8579 109.1633 -34.9923 -134.0093 36.2085 107.514 -36.6417 42.8208 -146.9614 -75.656 140.1884 2.6065 -174.769 94.6757 -108.0555 172.8644 -4.5111 -95.0664 62.2024 -113.4192 69.2053 -21.35 135.9188 98.2114 -79.1641 -169.7194 -12.4506 176.6814 8.0306 -64.6468 80.0644 -105.5923 85.7569 13.0795 157.7907 -5.7517 -174.4025 112.9201 -102.3688 71.5959 -97.0549 -169.7323 -25.0212 -42.6155 148.7337 76.0563 -139.2326 134.1485 -34.5023 -107.1797 37.5314 134.369 -34.2818 -106.9593 37.7519 -178.9633 -9.0905 56.156 -76.2531 95.0791 -95.0481 -29.8016 -162.2107 -67.0104 102.8624 168.1089 35.6998 -0.4742 169.3986 -125.3549 102.236 41.3734 -148.7538 -83.5073 144.0836 35.8043 -154.3229 -89.0764 138.5145 -134.6581 35.2147 100.4612 -31.9479 -135.9304 33.9424 99.1888 -33.2202 -104.2213 78.4856 -9.0739 143.7509 179.3869 2.0938 -85.4658 67.3591 82.5251 -94.768 177.6724 -29.5027 -4.3971 178.3098 90.7503 -116.4249 136.3129 -40.9802 -128.5398 24.285 -41.0968 141.6101 54.0505 -153.1247 -62.906 -176.192 14.7661 -119.4489 80.4093 96.119 64.887 174.9261 -15.172 -91.1989 -98.7936 121.6774 39.9176 94.5385 -13.6823 83.1369 -164.7253 -114.3935 133.5319 -171.8472 79.9319 176.7511 -71.1111 -20.7792 -40.4964 -95.4402 13.7292 162.1749 112.4885 -88.5329 -132.5685 172.4877 -78.3429 70.1028 20.4164 179.395 -63.892 -174.3796 15.941 -120.4922 88.2449 98.9603 62.0335 174.3911 -15.7034 -79.7644 -98.54 117.7779 39.8774 94.106 -14.4975 84.9792 -163.7767 -114.0549 132.9589 -172.8125 78.584 178.0607 -70.6951 -20.9734 -38.8451 -92.5836 14.4301 166.9467 116.9298 -82.421 -132.1225 174.139 -78.8474 73.6693 23.6524 -175.6984 -5.4224 -96.9902 163.4953 110.8604 117.0003 25.4326 -74.082 -126.7169 -148.5642 119.868 20.3535 -32.2814 -99.817 168.6153 69.1007 16.4658 41.9452 -49.6225 -149.1371 158.228 -0.9611 -120.2753 -49.9342 115.8374 145.8752 112.3569 -6.9573 63.3838 -130.8447 -100.8069 -123.5025 117.1833 -172.4756 -6.704 23.3338 -163.8907 76.7951 147.1362 -47.0922 -17.0544 44.2348 -75.0794 -4.7383 161.0333 -168.9289 -1.0487 -94.5022 163.2672 113.5211 96.1642 2.7107 -99.5199 -149.266 -163.2959 103.2506 1.02 -48.7262 -114.4903 152.0562 49.8256 0.0794 8.6657 -110.8922 -35.4048 156.1176 119.0796 98.8698 -20.688 54.7993 -113.6783 -150.7162 -161.9439 78.4982 153.9856 -14.492 -51.53 -110.8014 129.6407 -154.8719 36.6505 -0.3875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00294 0.00409 0.00608 0.00723 0.00959 0.01125 0.01178 0.01282 0.01464 0.01594 0.01693 0.01761 0.01834 0.01936 0.02018 0.02195 0.02237 0.02437 0.02855 0.03018 0.03185 0.03285 0.04095 0.04281 0.04624 0.05034 0.05445 0.05620 0.05914 0.05976 0.06182 0.06398 0.06616 0.06940 0.07138 0.07385 0.07479 0.07668 0.07885 0.08088 0.08148 0.08324 0.08346 0.08465 0.08555 0.08592 0.08709 0.08868 0.08918 0.08973 0.08989 0.09104 0.09313 0.09660 0.09766 0.09833 0.10015 0.10052 0.10244 0.10386 0.10684 0.10799 0.11082 0.11133 0.11459 0.11495 0.11856 0.12143 0.12148 0.12276 0.12400 0.12472 0.12505 0.12537 0.12767 0.12832 0.12965 0.13104 0.13651 0.14007 0.14343 0.14746 0.15315 0.16270 0.16864 0.21992 0.22022 0.22993 0.23084 0.23930 0.25252 0.25307 0.26745 -1.73553214e-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 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 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 4.80005 4.81334 4.80112 4.79230 4.77323 4.79081 5.69721 5.82574 5.72931 5.72775 5.82393 5.69510 4.43918 4.51346 4.27646 4.58833 4.45064 4.45095 4.37581 4.37743 4.51381 4.43861 4.58876 4.27630 4.57557 4.54222 4.99092 4.87758 2.55993 4.44460 4.44450 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-1.82684 1.50120 0.23361 2.77211 -0.11207 -3.06722 1.94837 -1.79631 1.22014 -1.73501 -3.00260 -0.46409 -0.74554 2.58250 1.31491 -2.42977 2.33972 -0.61543 -1.88302 0.65548 2.33429 -0.62087 -1.88846 0.65005 -3.10565 -0.14607 0.97913 -1.31374 1.69263 -1.63098 -0.50578 -2.79865 -1.16931 1.79027 2.91547 0.62260 0.01288 2.97246 -2.18553 1.80479 0.75496 -2.56865 -1.44345 2.54687 0.63276 -2.69084 -1.56564 2.42468 -2.33390 0.62568 1.75088 -0.54199 -2.35911 0.60047 1.72567 -0.56720 -1.82188 1.29111 -0.32951 2.81986 -3.13861 -0.02562 -1.64625 1.50313 1.46404 -1.70615 2.95641 -0.17740 -0.05629 3.05670 1.43608 -1.69773 2.38664 -0.78356 -2.40418 0.74519 -0.70168 2.41131 0.79069 -2.34312 -1.08697 -3.05280 0.26664 -2.06641 1.41318 1.70273 1.12854 3.05181 -0.27237 -1.57341 -1.72613 2.11713 0.68645 1.62697 -0.24604 1.44272 -2.89135 -2.01566 2.31819 -3.02448 1.38570 3.07446 -1.25962 -0.38392 -0.69857 -1.65236 0.24729 2.84483 1.97781 -1.51306 -2.31366 3.01573 -1.36780 1.22974 0.36272 -3.12815 -1.12945 -3.05216 0.27204 -2.11789 1.57621 1.72624 1.08754 3.05297 -0.26617 -1.41443 -1.70232 2.06672 0.69879 1.65260 -0.24695 1.51454 -2.84391 -1.97699 2.31281 -3.01657 1.36707 3.12856 -1.22989 -0.36297 -0.68674 -1.62731 0.24570 2.88946 2.01368 -1.44335 -2.31916 3.02345 -1.38672 1.25704 0.38125 -3.07578 -0.13295 -1.71809 2.82385 1.91895 1.97048 0.38534 -1.35590 -2.26080 -2.66580 2.03225 0.29101 -0.61389 -1.93727 2.76078 1.01954 0.11464 0.66972 -0.91541 -2.65666 2.72163 -0.00009 -2.04019 -0.82630 2.06886 2.69505 2.03937 -0.00072 1.21316 -2.17486 -1.54867 -2.06988 2.17320 -2.89610 -0.00093 0.62525 -2.69614 1.54695 2.76083 -0.62719 -0.00100 0.82557 -1.21452 -0.00064 2.89452 -2.76247 0.00031 -1.66718 2.84309 1.98497 1.66599 -0.00150 -1.77441 -2.63253 -2.84422 1.77147 -0.00144 -0.85956 -1.98546 2.63024 0.85732 -0.00080 0.13310 -1.97067 -0.66921 2.66651 1.93845 1.71897 -0.38479 0.91667 -2.03080 -2.75886 -2.82241 1.35701 2.65847 -0.28900 -1.01706 -1.91642 2.26300 -2.71872 0.61699 -0.11107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001188 0.000150 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.198775e-08 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 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 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 33 14 29 14 29 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 2.5401 2.5471 2.5406 2.536 2.5259 2.5352 3.0148 3.0828 3.0318 3.031 3.0819 3.0137 2.3491 2.3884 2.263 2.428 2.3552 2.3553 2.3156 2.3164 2.3886 2.3488 2.4283 2.2629 2.4213 2.4036 2.6411 2.5811 1.3547 2.352 2.3519 2.3989 2.3987 2.4035 2.4211 2.58 2.6419 1.3547 2.5563 2.5474 2.7509 2.78 2.0497 2.3955 2.5438 2.083 2.3805 2.5724 2.6806 2.0785 2.3809 2.5724 2.0784 2.3956 2.5435 2.751 2.083 2.5569 2.5474 2.0496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 17 20 23 23 17 17 17 20 23 23 23 26 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 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 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 1 8 9 9 9 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 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 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 26 29 26 26 29 20 20 33 33 26 26 32 32 7 11 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 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 11 14 30 31 11 26 30 31 26 30 31 26 30 31 30 31 81.7236 77.5195 99.3091 97.2517 86.2943 124.7602 130.6231 95.5902 81.7267 98.5283 98.5656 131.7582 97.4522 97.4639 131.7688 97.2128 99.2807 95.6126 130.6431 124.78 86.2803 80.5209 87.9997 89.6104 88.5254 136.7415 129.3544 80.5111 82.646 129.9164 129.9248 82.6735 129.3337 136.7186 88.5034 89.6233 126.2815 108.5498 72.6631 125.126 162.0135 108.5277 125.0917 72.6293 126.2703 97.3316 87.8482 92.6751 93.5808 97.2516 87.7771 93.6266 92.6117 97.3483 97.1325 150.3457 104.8348 109.0516 82.3707 108.3736 152.7372 94.795 81.9072 165.4262 81.6265 85.5973 135.4561 108.0385 141.829 97.2019 93.5062 84.0792 82.6345 135.7646 102.5007 129.4515 133.4849 94.8805 126.9558 99.212 85.7242 152.3666 152.6349 111.7217 105.9434 79.601 99.4341 146.7532 89.9813 97.2744 87.5703 84.6456 98.5754 148.815 100.6521 133.9389 82.3866 83.4412 110.8233 139.3765 97.3085 87.8436 155.8851 152.1509 109.7951 108.0627 81.9132 101.4244 148.6997 88.0516 94.3343 86.5896 86.326 147.6619 98.6938 100.0982 84.9286 83.9407 136.7709 107.5354 135.7997 97.3121 87.8876 155.9628 152.1203 109.7595 108.0822 81.932 101.4812 148.7504 88.0197 94.2255 86.5555 86.4319 100.0802 147.6515 98.6661 136.7943 84.9634 83.9522 107.4773 135.752 99.2084 85.7373 152.4612 152.524 111.7003 105.9457 79.5792 99.5362 146.8379 89.9721 97.2491 87.5917 84.7097 148.7329 100.5464 98.5457 82.3579 83.4233 133.9117 110.9098 139.4494 97.355 97.165 162.2315 150.4187 104.8413 109.0754 82.3898 94.8315 108.3033 152.6608 81.9167 165.3877 135.4637 81.631 85.5991 108.0447 93.5134 141.8761 97.2566 135.7899 84.0419 82.5857 126.9876 129.444 94.8858 102.4705 133.469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 2 4 6 14 20 1 7 5 5 3 2 4 6 14 20 1 7 5 5 1 1 1 1 1 14 17 20 23 26 1 1 1 1 1 14 17 20 23 8 10 12 23 29 15 9 9 13 13 8 10 12 23 29 15 9 9 13 4 2 2 8 12 7 1 1 1 1 4 2 2 8 12 7 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.2519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.0326 174.7712 178.1359 178.1267 178.9748 184.9362 185.1521 185.1998 184.9456 185.3963 180.8295 179.0483 180.3969 180.3885 197.8434 169.5223 190.7342 169.3208 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 2 2 2 4 4 4 8 8 8 12 12 12 20 20 20 26 26 26 1 1 1 1 7 7 7 7 11 11 11 11 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 26 26 26 26 29 29 29 29 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 17 17 17 17 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 33 33 33 33 33 33 17 17 17 17 17 17 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 2 4 6 10 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 1 1 1 1 1 1 1 1 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 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 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 26 20 14 14 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 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 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 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 20 20 20 20 20 20 20 20 20 20 20 20 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 16 7 11 16 7 11 16 7 11 16 7 11 16 7 11 16 29 23 17 29 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 7 9 18 19 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 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 8 14 18 19 1 6 8 14 18 19 1 4 8 21 22 23 1 4 8 21 22 23 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 30 179.8109 1.4594 -86.1712 104.3593 -73.9922 -161.6228 3.2469 -175.1046 97.2647 -83.847 97.8015 10.1709 40.1859 -138.1656 134.2037 -136.7416 44.9069 -42.7237 -78.4071 -80.2536 -82.1863 -79.6435 -3.1705 -172.4879 113.0652 -97.8521 178.4446 9.1272 -65.3197 83.763 89.1625 -80.1548 -154.6017 -5.5191 -97.0157 93.462 28.8826 160.2806 177.9141 8.3918 -56.1876 75.2104 -0.7601 -170.2824 125.1382 -103.4638 66.937 -102.5853 -167.1647 -35.7667 135.1354 -34.3868 -98.9662 32.4318 133.6987 -35.8236 -100.403 30.995 -36.2786 154.1991 89.6197 -138.9823 -43.2907 147.187 82.6076 -145.9944 104.6786 -86.0555 -13.551 -158.7545 -176.9633 -7.6975 64.807 -80.3964 -69.8958 99.37 171.8745 26.6711 6.4021 175.6679 -111.8276 102.969 -133.7163 35.5496 108.0541 -37.1494 -134.047 35.2188 107.7233 -37.4801 42.7231 -148.011 -75.5065 139.29 3.1798 -178.4323 85.7222 -89.175 172.4429 -9.1692 -105.0148 80.0881 -113.2444 65.1435 -30.702 154.4008 97.9307 -83.6814 -179.5269 5.5759 176.989 7.6682 -64.9718 80.4996 -104.6737 86.0055 13.3655 158.8369 -6.4276 -175.7484 111.6116 -102.917 69.9005 -99.4203 -172.0603 -26.5889 -42.7219 147.9573 75.3174 -139.2113 134.0501 -35.2707 -107.9107 37.5607 133.7368 -35.5839 -108.2239 37.2475 -177.9441 -8.3612 56.0843 -75.266 96.9724 -93.4447 -28.9992 -160.3495 -66.9987 102.5842 167.0297 35.6794 0.7336 170.3166 -125.238 103.4118 43.2529 -147.1642 -82.7187 145.931 36.2496 -154.1675 -89.722 138.9277 -133.7201 35.8628 100.3083 -31.042 -135.173 34.41 98.8554 -32.4948 -104.3883 73.9671 -18.8678 161.5597 -179.8277 -1.4723 -94.3072 86.1203 83.8915 -97.7531 169.412 -10.1605 -3.2119 175.1435 82.3086 -97.2639 136.7487 -44.8959 -137.7308 42.6967 -40.1971 138.1583 45.3234 -134.2491 -62.2789 -174.9109 15.2868 -118.3969 80.9665 97.565 64.6442 174.8457 -15.6139 -90.127 -98.9051 121.287 39.3242 93.2151 -14.1043 82.6532 -165.6767 -115.5041 132.8107 -173.2984 79.3822 176.1396 -72.1902 -22.0176 -40.0186 -94.6643 14.1765 163.0106 113.3331 -86.6721 -132.5659 172.7884 -78.3708 70.4633 20.7857 -179.2194 -64.7327 -174.8876 15.5792 -121.3644 90.3402 98.9014 62.3204 174.9274 -15.2421 -81.0495 -97.5274 118.4214 40.0445 94.6975 -14.1428 86.7962 -162.9276 -113.258 132.5224 -172.8247 78.3351 179.2741 -70.4497 -20.7801 -39.3519 -93.2397 14.0713 165.5369 115.3574 -82.7058 -132.8833 173.2289 -79.4601 72.0054 21.826 -176.2373 -7.6165 -98.4333 161.7993 109.9581 112.8904 22.0736 -77.6938 -129.535 -152.7367 116.4465 16.6791 -35.1621 -110.9856 158.1975 58.4302 6.589 38.3657 -52.4511 -152.2185 155.9403 0.0022 -116.8966 -47.3329 118.5346 154.4174 116.8433 -0.0556 69.5081 -124.6244 -88.7416 -118.5972 124.5039 -165.9324 -0.0649 35.8179 -154.4792 88.622 158.1857 -35.9468 -0.064 47.3114 -69.5875 -0.0238 165.8437 -158.2735 0.0358 -95.5272 162.8897 113.7281 95.4542 -0.1088 -101.6919 -150.8535 -162.9629 101.4741 -0.109 -49.2706 -113.7526 150.6844 49.1013 -0.0603 7.6163 -112.9265 -38.3551 152.7793 111.065 98.4896 -22.0532 52.5182 -116.3474 -158.0617 -161.7107 77.7465 152.3179 -16.5476 -58.262 -109.7916 129.6656 -155.763 35.3715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 -4.8703847402e-01 -3.9337850312e-01 P 1 1.00 6.1776161679e-01 1.0000000000e+00 P 1 1.00 1.6993376871e-01 1.0000000000e+00 D 1 1.00 5.5000000000e-01 1.0000000000e+00 1 14 17 20 23 26 29 S 2 1.00 1.4000000000e+01 1.2500000000e+01 -2.2490043406e-01 3.3151248555e-01 S 1 1.00 4.0921501803e+00 1.0000000000e+00 S 1 1.00 9.7053602586e-01 1.0000000000e+00 S 1 1.00 4.4217620170e-01 1.0000000000e+00 S 1 1.00 9.2915024334e-02 1.0000000000e+00 S 1 1.00 3.5016314389e-02 1.0000000000e+00 P 4 1.00 8.8931117915e+00 5.4689112270e+00 1.3548473007e+00 6.5494867461e-01 6.9994449475e-02 -2.3547141883e-01 4.6315460007e-01 4.8820184710e-01 P 1 1.00 3.0428197472e-01 1.0000000000e+00 P 1 1.00 1.0000000000e-01 1.0000000000e+00 P 1 1.00 3.3000000000e-02 1.0000000000e+00 D 3 1.00 5.0044445497e+00 1.7736823324e+00 7.6950591696e-01 -2.1587364862e-02 2.0958680086e-01 4.3730880599e-01 D 1 1.00 3.1530878939e-01 1.0000000000e+00 D 1 1.00 1.1754374390e-01 1.0000000000e+00 F 1 1.00 1.1805100000e+00 1.0000000000e+00 F 1 1.00 3.3348000000e-01 1.0000000000e+00 G 1 1.00 6.4670000000e-01 1.0000000000e+00 1 42 14 F and up 2 2 9.4500000 4.7200000 -24.80517707 -4.15378155 0.00000000 0.00000000 S - F 2 2 2 2 9.7145938 4.6805004 9.4500000 4.7200000 180.10310850 24.99722791 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 8.1421366 4.6259863 9.4500000 4.7200000 123.77275231 19.53022800 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 6.6184148 3.2487516 9.4500000 4.7200000 48.37502229 8.89205274 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 2 16 No pseudopotential on this center. 3 16 No pseudopotential on this center. 4 16 No pseudopotential on this center. 5 16 No pseudopotential on this center. 6 16 No pseudopotential on this center. 7 16 No pseudopotential on this center. 8 16 No pseudopotential on this center. 9 16 No pseudopotential on this center. 10 16 No pseudopotential on this center. 11 16 No pseudopotential on this center. 12 16 No pseudopotential on this center. 13 16 No pseudopotential on this center. 14 42 14 F and up 2 2 9.4500000 4.7200000 -24.80517707 -4.15378155 0.00000000 0.00000000 S - F 2 2 2 2 9.7145938 4.6805004 9.4500000 4.7200000 180.10310850 24.99722791 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 8.1421366 4.6259863 9.4500000 4.7200000 123.77275231 19.53022800 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 6.6184148 3.2487516 9.4500000 4.7200000 48.37502229 8.89205274 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 15 16 No pseudopotential on this center. 16 16 No pseudopotential on this center. 17 42 14 F and up 2 2 9.4500000 4.7200000 -24.80517707 -4.15378155 0.00000000 0.00000000 S - F 2 2 2 2 9.7145938 4.6805004 9.4500000 4.7200000 180.10310850 24.99722791 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 8.1421366 4.6259863 9.4500000 4.7200000 123.77275231 19.53022800 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 6.6184148 3.2487516 9.4500000 4.7200000 48.37502229 8.89205274 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 18 16 No pseudopotential on this center. 19 16 No pseudopotential on this center. 20 42 14 F and up 2 2 9.4500000 4.7200000 -24.80517707 -4.15378155 0.00000000 0.00000000 S - F 2 2 2 2 9.7145938 4.6805004 9.4500000 4.7200000 180.10310850 24.99722791 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 8.1421366 4.6259863 9.4500000 4.7200000 123.77275231 19.53022800 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 6.6184148 3.2487516 9.4500000 4.7200000 48.37502229 8.89205274 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 21 16 No pseudopotential on this center. 22 16 No pseudopotential on this center. 23 42 14 F and up 2 2 9.4500000 4.7200000 -24.80517707 -4.15378155 0.00000000 0.00000000 S - F 2 2 2 2 9.7145938 4.6805004 9.4500000 4.7200000 180.10310850 24.99722791 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 8.1421366 4.6259863 9.4500000 4.7200000 123.77275231 19.53022800 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 6.6184148 3.2487516 9.4500000 4.7200000 48.37502229 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6.088957 8.266004 8.508786 5.425238 7.399098 7.905445 3.620401 5.450706 4.869799 0.000000 5.322579 3.622409 3.496883 5.927992 7.420614 6.769897 8.741540 7.598843 8.790582 5.878615 5.880172 4.638474 3.321899 6.826635 8.934563 8.114244 8.267640 10.281186 10.754784 7.526820 9.226854 10.033728 5.392697 6.546269 5.931820 2.395594 0.000000 5.465956 4.689492 3.332694 6.195936 6.525633 7.511169 8.868968 7.260419 9.034420 5.846490 7.075426 3.819054 3.451024 7.400214 9.741680 8.733668 8.507171 10.752134 10.825414 7.258761 8.945660 9.559274 4.865739 5.959218 4.738654 2.543500 2.082998 0.000000 3.013720 2.388420 2.428039 5.079078 6.708264 3.813646 4.821537 5.020598 6.521143 2.351926 2.398719 3.925457 4.962740 2.779985 4.826432 3.927188 4.948841 6.823664 7.399871 6.044699 8.281148 8.405625 5.392345 7.560060 7.275558 2.751034 4.243963 4.966996 0.000000 5.504236 4.009739 3.259739 7.243509 9.053412 5.937379 6.947061 7.567020 8.903687 4.640136 3.319381 6.001055 6.359656 4.826798 6.028793 4.856113 7.338346 8.931204 9.741386 8.515860 10.672802 10.935552 7.506155 9.440645 9.009156 4.140503 4.221362 5.445017 2.556898 0.000000 5.378199 4.796188 3.381645 7.595391 8.905121 5.764083 5.612845 6.878914 8.625916 3.678932 3.265914 5.998674 7.328755 3.927345 4.854877 3.213683 6.578047 8.112035 8.734139 8.353861 10.660702 10.533608 7.820070 10.021726 9.510487 4.868281 5.726015 6.442066 2.547430 2.049632 0.000000 4.802193 4.309454 5.008889 4.356123 5.015205 6.734440 8.811095 6.500436 7.487610 6.309705 7.373074 3.549907 1.354724 7.469294 9.925134 9.441448 7.772125 9.885625 9.942662 5.612379 6.779410 7.825583 2.988997 3.367824 2.763930 3.023385 3.342431 2.772412 5.690206 6.909189 7.879289 0.000000 4.802006 6.733872 8.809900 4.355420 5.014196 4.310197 5.008832 3.547224 1.354654 6.308722 7.373456 6.498711 7.486879 5.690748 6.911554 7.880362 3.023962 3.346758 2.775467 2.988970 3.366718 2.763478 5.612184 6.779103 7.825088 7.770832 9.885799 9.938657 7.468151 9.924308 9.441619 8.417415 0.000000 H2Mo7S24(4-,3) 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 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/rA:33nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1338,-.0002,.0322;.8726,1.5922,1.7361;1.9849,3.1256,-1.5778;-2.0469,-.0056,1.7137;-3.793,-.009,-1.6854;.8812,-1.5886,1.7356;2.0007,-3.1157,-1.579;-1.0247,-1.7643,-1.5569;-1.8516,-3.2259,1.4137;1.7246,.0042,-1.6785;3.5985,.0088,1.6784;-1.033,1.7584,-1.5572;-1.8685,3.2159,1.4158;2.5448,-1.3839,.0338;4.449,-3.0031,.5696;4.9286,-1.5938,-.8394;.3521,-3.0438,-.0305;.8378,-5.1377,1.0271;-.2551,-5.4147,-.7244;-2.8488,-1.347,-.0482;-4.9429,-2.0687,.824;-4.4485,-3.1943,-.8519;-2.8543,1.3336,-.0476;-4.954,2.0441,.8214;-4.4622,3.1732,-.8528;.3359,3.0451,-.0301;.8085,5.1435,1.0246;-.2869,5.4107,-.7269;2.537,1.3961,.0344;4.4322,3.0257,.5732;4.9206,1.6199,-.8361;-2.3756,4.2031,.6389;-2.3553,-4.2143,.6363; 0.0471748 0.0437912 0.0256052 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= 940 940 940 940 940 MxSgAt= 33 MxSgA2= 33. 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= 940 940 940 940 940 MxSgAt= 33 MxSgA2= 33. 1 2.0088 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 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 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 0.00000 0.00483 0.00585 0.00248 0.00015 0.02449 0.00507 -0.00178 0.00052 0.00463 0.07973 -0.00162 0.00016 0.00000 0.03889 0.05203 0.00000 -0.00051 0.00461 -0.00000 0.00504 0.00484 -0.00000 0.00116 0.00259 -0.00000 0.00455 0.00685 0.00000 0.01165 0.14892 -0.00006 -0.00002 -0.00000 0.83026 1.00531 0.42546 0.02496 4.20644 0.87090 -0.30613 0.08889 0.79544 13.69171 -0.27879 0.02706 -0.00003 6.67924 8.93619 -0.00003 -0.08779 0.79215 0.00001 0.86501 0.83058 0.00000 0.19891 0.44522 0.00000 0.78201 1.17650 -0.00005 2.00041 25.57517 -0.13315 -0.05572 -0.00000 0.29626 0.35872 0.15182 0.00891 1.50096 0.31076 -0.10923 0.03172 0.28383 4.88554 -0.09948 0.00966 -0.00001 2.38332 3.18865 -0.00001 -0.03132 0.28266 0.00000 0.30866 0.29637 0.00000 0.07098 0.15887 0.00000 0.27904 0.41981 -0.00002 0.71380 9.12586 -0.04751 -0.01988 -0.00000 0.27694 0.33534 0.14192 0.00833 1.40312 0.29050 -0.10211 0.02965 0.26533 4.56706 -0.09299 0.00903 -0.00001 2.22796 2.98079 -0.00001 -0.02928 0.26423 0.00000 0.28854 0.27705 0.00000 0.06635 0.14851 0.00000 0.26085 0.39244 -0.00002 0.66727 8.53096 -0.04442 -0.01859 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 0.002751 0.053351 0.000589 0.026084 0.020426 0.199258 0.033197 0.003129 -0.010622 0.009607 0.773860 -0.002537 0.001577 -0.008592 -0.195626 -0.189521 0.006112 0.023887 0.056870 -0.003801 0.000808 -0.023608 0.003510 0.008282 -0.019287 0.010116 0.072696 0.105793 0.008584 -0.141199 -0.564312 0.001037 0.001582 -0.001703 -0.029221 0.015954 -0.015439 -0.015264 -0.106963 0.005812 -0.017444 -0.000710 -0.018811 -0.745954 0.001173 -0.000245 0.009495 0.225744 0.257968 0.005713 -0.017498 -0.024535 0.003397 0.007525 0.024013 0.000905 0.000074 0.031396 -0.004163 -0.047731 -0.065256 0.002541 0.154726 0.084556 0.000216 -0.000207 -0.001048 -0.024130 -0.016542 -0.010645 -0.005162 -0.092296 -0.039009 0.014315 0.011332 0.009204 -0.027906 0.001364 -0.001332 -0.000904 -0.030118 -0.068447 -0.011825 -0.006389 -0.032335 0.000404 -0.008333 -0.000405 -0.004415 -0.008356 -0.012109 -0.005953 -0.024965 -0.040537 -0.011125 -0.013527 0.479757 -0.001253 -0.001376 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 0.002537 -0.014313 0.116250 0.002437 0.007576 0.020386 -0.048623 -0.004073 -0.000943 0.014347 0.122722 0.004501 0.006840 0.004067 0.313768 0.458402 -0.001664 0.014388 -0.018362 -0.006497 -0.049845 -0.040413 0.004641 0.015766 0.026947 0.007524 0.028646 0.044558 0.005018 -0.040762 0.072814 -0.000472 0.000872 0.011859 0.008809 0.079622 0.016625 -0.013469 -0.001366 0.088541 0.002344 0.003379 0.023231 -1.076059 -0.003676 0.008376 0.016757 0.274073 0.345986 -0.005011 -0.004758 -0.033516 -0.001492 0.045136 0.037778 0.002732 0.008786 0.011883 -0.000013 -0.065576 -0.081280 0.024041 0.050438 -0.064398 -0.000299 -0.000270 -0.003118 -0.005697 0.095674 0.001117 -0.005319 -0.012263 -0.030409 -0.008247 -0.014978 0.002763 -0.089334 0.001842 0.009604 0.010368 0.551355 0.654257 0.017659 -0.008703 0.002811 -0.000726 -0.051345 -0.066345 -0.005903 0.006211 0.031372 -0.010967 -0.011113 -0.017737 -0.012326 -0.249881 -0.885842 -0.000002 -0.000220 -0.608 0.345 0.7151 0.2289 0.9386 -0.2582 0.7602 -0.0067 0.6496 -0.0126 -2.0E-4 0.0129 0.441 0.008 -0.449 0.157 0.003 -0.16 0.147 0.003 -0.15 1 Mo 95 0.1024 0.8927 0.4388 -0.1804 -0.4172 0.8908 0.9782 -0.1704 0.1183 -0.0337 -0.0232 0.0569 -1.38 -0.953 2.333 -0.492 -0.34 0.833 -0.46 -0.318 0.778 2 S 33 -0.6099 0.752 -0.2499 -0.538 -0.1614 0.8274 0.5819 0.6391 0.503 -0.1101 -0.087 0.1971 -4.515 -3.566 8.081 -1.611 -1.272 2.884 -1.506 -1.19 2.696 3 S 33 -0.3519 -0.1104 0.9295 -0.0913 0.9923 0.0833 0.9316 0.0556 0.3592 -0.0171 -0.0156 0.0326 -0.7 -0.638 1.338 -0.25 -0.228 0.478 -0.233 -0.213 0.446 4 S 33 -0.074 0.9439 0.3218 0.4391 -0.2589 0.8604 0.8954 0.2049 -0.3953 -0.0177 -0.0104 0.0281 -0.724 -0.428 1.152 -0.259 -0.153 0.411 -0.242 -0.143 0.384 5 S 33 -0.055 0.8787 0.4743 0.038 -0.4728 0.8804 0.9978 0.0664 -0.0074 -0.1149 -0.0858 0.2006 -4.709 -3.516 8.225 -1.68 -1.255 2.935 -1.571 -1.173 2.744 6 S 33 -0.5631 -0.0216 0.8261 0.3568 0.8953 0.2667 0.7454 -0.445 0.4964 -0.0986 -0.0226 0.1212 -4.041 -0.928 4.969 -1.442 -0.331 1.773 -1.348 -0.309 1.657 7 S 33 0.1475 0.9639 0.2218 0.9617 -0.0874 -0.2598 0.231 -0.2516 0.9398 -0.02 0.0029 0.0171 -0.819 0.118 0.701 -0.292 0.042 0.25 -0.273 0.039 0.234 8 S 33 0.7243 -0.5278 -0.4436 0.6818 0.6438 0.3474 0.1022 -0.5541 0.8262 -0.012 -0.0098 0.0218 -0.492 -0.401 0.894 -0.176 -0.143 0.319 -0.164 -0.134 0.298 9 S 33 -0.4953 0.8295 0.2579 -0.4894 -0.5118 0.7061 0.7177 0.2235 0.6595 -0.0265 -0.0089 0.0354 -1.087 -0.365 1.452 -0.388 -0.13 0.518 -0.363 -0.122 0.484 10 S 33 0.5535 0.1664 0.8161 -0.149 0.9838 -0.0995 0.8194 0.0665 -0.5693 -0.7759 -0.7555 1.5314 -31.811 -30.975 62.786 -11.351 -11.053 22.404 -10.611 -10.332 20.943 11 S 33 0.7639 -0.489 0.4211 -0.1165 0.5373 0.8353 0.6347 0.6871 -0.3535 -0.0074 0.0031 0.0044 -0.305 0.126 0.18 -0.109 0.045 0.064 -0.102 0.042 0.06 12 S 33 -0.2108 -0.5826 0.7849 0.784 -0.5804 -0.2202 0.5839 0.569 0.5791 -0.0107 -0.0058 0.0165 -0.439 -0.239 0.678 -0.157 -0.085 0.242 -0.146 -0.08 0.226 13 S 33 0.7548 0.114 -0.6459 -0.4968 0.7423 -0.4496 0.4282 0.6603 0.617 -0.0223 5.0E-4 0.0218 0.78 -0.017 -0.762 0.278 -0.006 -0.272 0.26 -0.006 -0.254 14 Mo 95 -0.1555 -0.5689 0.8076 0.9138 -0.3934 -0.1012 0.3753 0.7222 0.581 -0.4712 -0.3611 0.8323 -19.321 -14.805 34.125 -6.894 -5.283 12.177 -6.445 -4.938 11.383 15 S 33 0.0651 -0.6359 0.769 0.9034 -0.2897 -0.3161 0.4238 0.7153 0.5556 -0.5802 -0.4576 1.0378 -23.786 -18.761 42.547 -8.488 -6.694 15.182 -7.934 -6.258 14.192 16 S 33 0.1164 -0.5132 0.8503 0.9375 0.3394 0.0766 -0.3279 0.7883 0.5206 -0.0232 0.0051 0.0181 0.809 -0.178 -0.631 0.289 -0.064 -0.225 0.27 -0.059 -0.211 17 Mo 95 -0.2306 0.9009 0.3676 0.2955 -0.2951 0.9086 0.9271 0.3182 -0.1982 -0.0247 -0.0051 0.0298 -1.014 -0.21 1.224 -0.362 -0.075 0.437 -0.338 -0.07 0.408 18 S 33 0.3398 0.1863 0.9219 0.1157 0.9645 -0.2375 0.9334 -0.1873 -0.3062 -0.0441 -0.0274 0.0716 -1.809 -1.125 2.934 -0.645 -0.401 1.047 -0.603 -0.375 0.979 19 S 33 0.846 0.4966 0.1941 -0.1571 -0.1157 0.9808 -0.5095 0.8603 0.0199 -0.008 7.0E-4 0.0072 0.278 -0.025 -0.252 0.099 -0.009 -0.09 0.093 -0.008 -0.084 20 Mo 95 -0.1755 0.5506 0.8161 0.8036 0.559 -0.2044 -0.5688 0.6199 -0.5406 -0.0527 -0.0453 0.098 -2.16 -1.859 4.019 -0.771 -0.663 1.434 -0.72 -0.62 1.341 21 S 33 -0.2858 0.5194 0.8053 0.8712 0.4909 -0.0075 -0.3992 0.6994 -0.5928 -0.0566 -0.0467 0.1033 -2.321 -1.915 4.236 -0.828 -0.683 1.511 -0.774 -0.639 1.413 22 S 33 -0.3441 0.5561 0.7565 0.6147 -0.4756 0.6292 0.7097 0.6816 -0.1782 -0.01 0.0027 0.0073 0.349 -0.095 -0.254 0.125 -0.034 -0.091 0.116 -0.032 -0.085 23 Mo 95 0.6303 -0.4972 -0.5962 0.1876 -0.6477 0.7384 0.7533 0.5773 0.315 -0.0125 -0.0116 0.024 -0.511 -0.474 0.986 -0.182 -0.169 0.352 -0.17 -0.158 0.329 24 S 33 0.7952 -0.5068 0.3329 -0.4937 -0.2224 0.8407 0.3521 0.8329 0.427 -0.0315 -0.0274 0.0589 -1.291 -1.123 2.414 -0.461 -0.401 0.861 -0.431 -0.375 0.805 25 S 33 -0.193 0.6984 0.6892 0.5197 -0.523 0.6756 0.8323 0.4885 -0.262 -0.0171 0.0025 0.0145 0.596 -0.088 -0.508 0.213 -0.032 -0.181 0.199 -0.029 -0.169 26 Mo 95 0.4742 -0.4406 0.7623 0.049 0.8777 0.4768 0.8791 0.1887 -0.4378 -0.0593 -0.0522 0.1115 -2.433 -2.139 4.571 -0.868 -0.763 1.631 -0.811 -0.713 1.525 27 S 33 0.4401 -0.6019 0.6663 0.0949 0.7691 0.632 0.8929 0.2149 -0.3956 -0.0782 -0.0743 0.1525 -3.206 -3.047 6.254 -1.144 -1.087 2.231 -1.069 -1.017 2.086 28 S 33 -0.5073 0.3526 0.7863 0.3134 0.9255 -0.2128 0.8028 -0.1384 0.58 -0.0322 0.0071 0.0251 1.123 -0.247 -0.876 0.401 -0.088 -0.313 0.375 -0.082 -0.292 29 Mo 95 -0.3225 0.5212 0.7902 0.9378 0.2891 0.192 -0.1284 0.803 -0.582 -0.1989 -0.1434 0.3424 -8.155 -5.881 14.036 -2.91 -2.098 5.009 -2.72 -1.962 4.682 30 S 33 -0.2632 0.7614 0.5925 0.9632 0.1728 0.2059 -0.0544 -0.6249 0.7788 -0.63 -0.565 1.195 -25.828 -23.165 48.993 -9.216 -8.266 17.482 -8.615 -7.727 16.342 31 S 33 0.1357 0.0435 0.9898 0.3938 0.9143 -0.0942 0.9091 -0.4026 -0.107 -0.0013 0.0 0.0013 -0.69 0.007 0.684 -0.246 0.002 0.244 -0.23 0.002 0.228 32 H 1 -1.24449724e-01 -1.01080936e-01 3.09764637e-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 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 0.000456967 0.002111052 -0.001329920 -0.000713729 0.002145325 0.000478777 0.002678291 -0.000374016 0.001813290 -0.000618158 0.000970052 0.000085602 -0.000521248 -0.000099651 -0.000624705 0.003720455 0.003061824 -0.000765961 0.000415772 0.002790066 -0.000054548 -0.000437691 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/usr/local/gaussian/g16a03/g16/l716.exe) 2.0084 2.0082 2.0084 2.0092 2.0095 2.0096 2.0096 2.0096 2.0096 2.0095 2.0095 2.0095 2.0095 2.0095 open 1 1 1 -10034.1556062515 -10034.1556076048 -0.000001353328 -10034.1556025942 0.000005010603 -10034.1556050806 -0.000002486398 -10034.1556073127 -0.000002232140 -10034.1556077368 -0.000000424086 -10034.1556077620 -0.000000025222 -10034.1556077827 -0.000000020616 -10034.1556077842 -0.000000001535 -10034.1556077858 -0.000000001597 -10034.1556077862 -0.000000000455 -10034.1556077861 0.000000000156 -10034.1556077863 -0.000000000167 -10034.1556077863 -0.000000000073 -10034.1556077863 0.000000000076 -10034.1556077864 -0.000000000127 -10034.1556077865 -0.000000000073 -10034.1556078 17 2.0095 9.700156035309e+03 -4.908279189416e+04 1.674874626771e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762059163 LenY= 14761130831 Requested convergence on RMS density matrix=1.00D-08 within 350 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 3-A -10034.1556078 2.00954 0. 2.000058 4.15E-9 1.805E-5 -55.272389,-48.8917166,104.1641056,0.2704549,-2.8856707,0.604454 C01[X(H2Mo7S24)] -0.0360202 0.0030604 0.4011261 0.000020249 -0.000016165 0.000005931 0.000000528 0.000019198 0.000002264 -0.000009889 0.000003360 0.000001091 0.000004231 0.000016031 -0.000001708 0.000001585 0.000007815 -0.000001250 -0.000005230 -0.000003041 -0.000000834 0.000001694 0.000003267 0.000005725 0.000012361 0.000029427 -0.000004058 -0.000009437 0.000011606 -0.000000319 0.000009036 0.000000527 -0.000001297 -0.000002994 -0.000008080 0.000008228 -0.000003586 0.000007756 0.000018851 0.000004158 -0.000002793 -0.000002179 -0.000060279 0.000013744 -0.000032922 0.000010256 0.000008954 -0.000001498 -0.000001446 -0.000002657 0.000019508 0.000018861 -0.000046248 0.000004959 -0.000006253 0.000000968 0.000002364 -0.000010643 0.000004612 -0.000002316 0.000022259 -0.000039302 0.000042229 -0.000005756 0.000001768 -0.000012428 0.000000612 0.000006459 -0.000007040 -0.000062486 -0.000018875 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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/rA:33nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1323,.0044,.0332;.9432,1.559,1.7299;2.1106,3.0346,-1.5913;-2.0402,.0836,1.7188;-3.7926,.1422,-1.6765;.8198,-1.6195,1.7395;1.8674,-3.202,-1.5726;-1.0993,-1.7261,-1.5483;-1.9794,-3.1429,1.4287;1.7208,-.0736,-1.6815;3.6009,-.1364,1.6714;-.9613,1.7938,-1.5598;-1.7289,3.294,1.4103;2.4865,-1.4893,.0335;4.3231,-3.1844,.5704;4.8576,-1.8006,-.8442;.2267,-3.057,-.0208;.6275,-5.1659,1.0424;-.4798,-5.4027,-.7058;-2.9011,-1.2288,-.0371;-5.0213,-1.8603,.842;-4.5778,-3.0106,-.8314;-2.7953,1.4497,-.045;-4.8617,2.2494,.8262;-4.3273,3.3519,-.8526;.4632,3.0274,-.0397;1.0249,5.1076,1.0072;-.0625,5.4146,-.7428;2.5941,1.2886,.0253;4.5565,2.8399,.5548;4.983,1.4106,-.851;-2.1964,4.2989,.6313;-2.5253,-4.112,.6555; Gaussian 16 GINC-O0565 RABBANI15 Checking optimization ES64L-G16RevA.03 93 C1[X(H2Mo7S24)] 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 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/rA:33nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1323,.0044,.0332;.9432,1.559,1.7299;2.1106,3.0346,-1.5913;-2.0402,.0836,1.7188;-3.7926,.1422,-1.6765;.8198,-1.6195,1.7395;1.8674,-3.202,-1.5726;-1.0993,-1.7261,-1.5483;-1.9794,-3.1429,1.4287;1.7208,-.0736,-1.6815;3.6008,-.1364,1.6714;-.9613,1.7938,-1.5598;-1.7289,3.294,1.4103;2.4865,-1.4893,.0335;4.3231,-3.1844,.5704;4.8576,-1.8006,-.8442;.2267,-3.057,-.0208;.6275,-5.1659,1.0424;-.4798,-5.4027,-.7058;-2.9011,-1.2288,-.0371;-5.0213,-1.8603,.842;-4.5778,-3.0106,-.8314;-2.7953,1.4497,-.045;-4.8617,2.2494,.8262;-4.3273,3.3519,-.8526;.4632,3.0274,-.0397;1.0249,5.1076,1.0072;-.0625,5.4146,-.7428;2.5941,1.2886,.0253;4.5565,2.8399,.5548;4.983,1.4106,-.851;-2.1964,4.2989,.6313;-2.5253,-4.112,.6555; 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 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 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 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 1 206.6400000 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 (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 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 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 33 14 29 14 29 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 2.5401 2.5471 2.5406 2.536 2.5259 2.5352 3.0148 3.0828 3.0318 3.031 3.0819 3.0137 2.3491 2.3884 2.263 2.428 2.3552 2.3553 2.3156 2.3164 2.3886 2.3488 2.4283 2.2629 2.4213 2.4036 2.6411 2.5811 1.3547 2.352 2.3519 2.3989 2.3987 2.4035 2.4211 2.58 2.6419 1.3547 2.5563 2.5474 2.7509 2.78 2.0497 2.3955 2.5438 2.083 2.3805 2.5724 2.6806 2.0785 2.3809 2.5724 2.0784 2.3956 2.5435 2.751 2.083 2.5569 2.5474 2.0496 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 17 20 23 23 17 17 17 20 23 23 23 26 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 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 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 1 8 9 9 9 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 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 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 26 29 26 26 29 20 20 33 33 26 26 32 32 7 11 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 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 11 14 30 31 11 26 30 31 26 30 31 26 30 31 30 31 81.7236 77.5195 99.3091 97.2517 86.2943 124.7602 130.6231 95.5902 81.7267 98.5283 98.5656 131.7582 97.4522 97.4639 131.7688 97.2128 99.2807 95.6126 130.6431 124.78 86.2803 80.5209 87.9997 89.6104 88.5254 136.7415 129.3544 80.5111 82.646 129.9164 129.9248 82.6735 129.3337 136.7186 88.5034 89.6233 126.2815 108.5498 72.6631 125.126 162.0135 108.5277 125.0917 72.6293 126.2703 97.3316 87.8482 92.6751 93.5808 97.2516 87.7771 93.6266 92.6117 97.3483 97.1325 150.3457 104.8348 109.0516 82.3707 108.3736 152.7372 94.795 81.9072 165.4262 81.6265 85.5973 135.4561 108.0385 141.829 97.2019 93.5062 84.0792 82.6345 135.7646 102.5007 129.4515 133.4849 94.8805 126.9558 99.212 85.7242 152.3666 152.6349 111.7217 105.9434 79.601 99.4341 146.7532 89.9813 97.2744 87.5703 84.6456 98.5754 148.815 100.6521 133.9389 82.3866 83.4412 110.8233 139.3765 97.3085 87.8436 155.8851 152.1509 109.7951 108.0627 81.9132 101.4244 148.6997 88.0516 94.3343 86.5896 86.326 147.6619 98.6938 100.0982 84.9286 83.9407 136.7709 107.5354 135.7997 97.3121 87.8876 155.9628 152.1203 109.7595 108.0822 81.932 101.4812 148.7504 88.0197 94.2255 86.5555 86.4319 100.0802 147.6515 98.6661 136.7943 84.9634 83.9522 107.4773 135.752 99.2084 85.7373 152.4612 152.524 111.7003 105.9457 79.5792 99.5362 146.8379 89.9721 97.2491 87.5917 84.7097 148.7329 100.5464 98.5457 82.3579 83.4233 133.9117 110.9098 139.4494 97.355 97.165 162.2315 150.4187 104.8413 109.0754 82.3898 94.8315 108.3033 152.6608 81.9167 165.3877 135.4637 81.631 85.5991 108.0447 93.5134 141.8761 97.2566 135.7899 84.0419 82.5857 126.9876 129.444 94.8858 102.4705 133.469 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 2 4 6 14 20 1 7 5 5 3 2 4 6 14 20 1 7 5 5 3 1 1 1 1 1 14 17 20 23 26 1 1 1 1 1 14 17 20 23 26 8 10 12 23 29 15 9 9 13 13 8 10 12 23 29 15 9 9 13 13 4 2 2 8 12 7 1 1 1 1 4 2 2 8 12 7 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.2519 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.0326 174.7712 178.1359 178.1267 178.9748 184.9362 185.1521 185.1998 184.9456 185.3963 180.8295 179.0483 180.3969 180.3885 197.8434 169.5223 190.7342 169.3208 190.4171 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 2 2 2 4 4 4 8 8 8 12 12 12 20 20 20 26 26 26 1 1 1 1 7 7 7 7 11 11 11 11 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 26 26 26 26 29 29 29 29 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 17 17 17 17 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 33 33 33 33 33 33 17 17 17 17 17 17 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 2 4 6 10 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 1 1 1 1 1 1 1 1 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 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 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 26 20 14 14 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 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 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 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 20 20 20 20 20 20 20 20 20 20 20 20 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 16 7 11 16 7 11 16 7 11 16 7 11 16 7 11 16 29 23 17 29 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 7 9 18 19 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 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 8 14 18 19 1 6 8 14 18 19 1 4 8 21 22 23 1 4 8 21 22 23 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 31 179.8109 1.4594 -86.1712 104.3593 -73.9922 -161.6228 3.2469 -175.1046 97.2647 -83.847 97.8015 10.1709 40.1859 -138.1656 134.2037 -136.7416 44.9069 -42.7237 -78.4071 -80.2536 -82.1863 -79.6435 -3.1705 -172.4879 113.0652 -97.8521 178.4446 9.1272 -65.3197 83.763 89.1625 -80.1548 -154.6017 -5.5191 -97.0157 93.462 28.8826 160.2806 177.9141 8.3918 -56.1876 75.2104 -0.7601 -170.2824 125.1382 -103.4638 66.937 -102.5853 -167.1647 -35.7667 135.1354 -34.3868 -98.9662 32.4318 133.6987 -35.8236 -100.403 30.995 -36.2786 154.1991 89.6197 -138.9823 -43.2907 147.187 82.6076 -145.9944 104.6786 -86.0555 -13.551 -158.7545 -176.9633 -7.6975 64.807 -80.3964 -69.8958 99.37 171.8745 26.6711 6.4021 175.6679 -111.8276 102.969 -133.7163 35.5496 108.0541 -37.1494 -134.047 35.2188 107.7233 -37.4801 42.7231 -148.011 -75.5065 139.29 3.1798 -178.4323 85.7222 -89.175 172.4429 -9.1692 -105.0148 80.0881 -113.2444 65.1435 -30.702 154.4008 97.9307 -83.6814 -179.5269 5.5759 176.989 7.6682 -64.9718 80.4996 -104.6737 86.0055 13.3655 158.8369 -6.4276 -175.7484 111.6116 -102.917 69.9005 -99.4203 -172.0603 -26.5889 -42.7219 147.9573 75.3174 -139.2113 134.0501 -35.2707 -107.9107 37.5607 133.7368 -35.5839 -108.2239 37.2475 -177.9441 -8.3612 56.0843 -75.266 96.9724 -93.4447 -28.9992 -160.3495 -66.9987 102.5842 167.0297 35.6794 0.7336 170.3166 -125.238 103.4118 43.2529 -147.1642 -82.7187 145.931 36.2496 -154.1675 -89.722 138.9277 -133.7201 35.8628 100.3083 -31.042 -135.173 34.41 98.8554 -32.4948 -104.3883 73.9671 -18.8678 161.5597 -179.8277 -1.4723 -94.3072 86.1203 83.8915 -97.7531 169.412 -10.1605 -3.2119 175.1435 82.3086 -97.2639 136.7487 -44.8959 -137.7308 42.6967 -40.1971 138.1583 45.3234 -134.2491 -62.2789 -174.9109 15.2868 -118.3969 80.9665 97.565 64.6442 174.8457 -15.6139 -90.127 -98.9051 121.287 39.3242 93.2151 -14.1043 82.6532 -165.6767 -115.5041 132.8107 -173.2984 79.3822 176.1396 -72.1902 -22.0176 -40.0186 -94.6643 14.1765 163.0106 113.3331 -86.6721 -132.5659 172.7884 -78.3708 70.4633 20.7857 -179.2194 -64.7327 -174.8876 15.5792 -121.3644 90.3402 98.9014 62.3204 174.9274 -15.2421 -81.0495 -97.5274 118.4214 40.0445 94.6975 -14.1428 86.7962 -162.9276 -113.258 132.5224 -172.8247 78.3351 179.2741 -70.4497 -20.7801 -39.3519 -93.2397 14.0713 165.5369 115.3574 -82.7058 -132.8833 173.2289 -79.4601 72.0054 21.826 -176.2373 -7.6165 -98.4333 161.7993 109.9581 112.8904 22.0736 -77.6938 -129.535 -152.7367 116.4465 16.6791 -35.1621 -110.9856 158.1975 58.4302 6.589 38.3657 -52.4511 -152.2185 155.9403 0.0022 -116.8966 -47.3329 118.5346 154.4174 116.8433 -0.0556 69.5081 -124.6244 -88.7416 -118.5972 124.5039 -165.9324 -0.0649 35.8179 -154.4792 88.622 158.1857 -35.9468 -0.064 47.3114 -69.5875 -0.0238 165.8437 -158.2735 0.0358 -95.5272 162.8897 113.7281 95.4542 -0.1088 -101.6919 -150.8535 -162.9629 101.4741 -0.109 -49.2706 -113.7526 150.6844 49.1013 -0.0603 7.6163 -112.9265 -38.3551 152.7793 111.065 98.4896 -22.0532 52.5182 -116.3474 -158.0617 -161.7107 77.7465 152.3179 -16.5476 -58.262 -109.7916 129.6656 -155.763 35.3715 -6.3429 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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 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. 0.00158 0.00172 0.00197 0.00202 0.00248 0.00296 0.00311 0.00344 0.00362 0.00404 0.00458 0.00492 0.00512 0.00534 0.00626 0.00688 0.00699 0.00704 0.00783 0.00810 0.00960 0.01011 0.01270 0.01311 0.01453 0.01623 0.01717 0.01838 0.01957 0.01966 0.02284 0.02331 0.02426 0.02522 0.02660 0.02675 0.02702 0.02906 0.03079 0.03360 0.03586 0.03655 0.04285 0.04333 0.04411 0.04496 0.04883 0.04929 0.05079 0.05212 0.05465 0.05524 0.05548 0.05742 0.05772 0.05801 0.05897 0.05925 0.05992 0.06196 0.06272 0.06437 0.06708 0.06734 0.06800 0.07325 0.07372 0.07574 0.07648 0.07952 0.08185 0.08451 0.08551 0.08956 0.09028 0.09112 0.09382 0.09511 0.09605 0.09834 0.10856 0.11188 0.11391 0.11648 0.11912 0.12332 0.12378 0.12707 0.13010 0.13704 0.14878 0.25549 0.25554 Angle between quadratic step and forces= 54.87 degrees. 1 2 0.00056937 0.00000042 0.00000067 0.00000026 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 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 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 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-1.29115 -2.82016 0.05639 -3.05636 1.69783 -1.46365 1.70679 0.17779 0.70146 -2.41128 2.34290 -2.38657 0.78387 -0.74513 -1.36849 -1.40111 -1.43435 -1.39028 -0.05535 -3.01007 1.97478 -1.70834 3.11452 0.15979 -1.13854 1.46152 1.55646 -1.39826 -2.69660 -0.09653 -1.69289 1.63098 0.50529 2.79747 3.10539 0.14608 -0.97962 1.31257 -0.01301 -2.97232 2.18517 -1.80584 1.16889 -1.79042 -2.91612 -0.62393 2.35895 -0.60037 -1.72606 0.56612 2.33357 -0.62574 -1.75144 0.54074 -0.63246 2.69141 1.56571 -2.42529 -0.75522 2.56865 1.44296 -2.54805 1.82693 -1.50171 -0.23531 -2.77146 -3.08864 -0.13408 1.13231 -1.40384 -1.21986 1.73469 3.00109 0.46494 0.11203 3.06659 -1.95020 1.79683 -2.33382 0.62073 1.88712 -0.64902 -2.33941 0.61515 1.88154 -0.65461 0.74568 -2.58295 -1.31655 2.43048 0.05544 -3.11428 1.49543 -1.55643 3.00994 -0.15978 -1.83325 1.39808 -1.97532 1.13814 -0.53533 2.69600 1.70865 -1.46107 -3.13454 0.09678 3.08887 0.13409 -1.13254 1.40412 -1.82667 1.50174 0.23510 2.77177 -0.11191 -3.06669 1.94986 -1.79666 1.21992 -1.73486 -3.00149 -0.46483 -0.74545 2.58295 1.31632 -2.43020 2.33961 -0.61517 -1.88181 0.65486 2.33403 -0.62075 -1.88739 0.64928 -3.10542 -0.14620 0.97996 -1.31288 1.69278 -1.63119 -0.50503 -2.79787 -1.16895 1.79027 2.91643 0.62359 0.01298 2.97220 -2.18483 1.80552 0.75511 -2.56886 -1.44270 2.54765 0.63243 -2.69154 -1.56538 2.42497 -2.33370 0.62552 1.75168 -0.54116 -2.35889 0.60032 1.72648 -0.56635 -1.82167 1.29122 -0.32984 2.82013 -3.13860 -0.02571 -1.64676 1.50320 1.46371 -1.70658 2.95555 -0.17767 -0.05641 3.05648 1.43542 -1.69780 2.38651 -0.78378 -2.40484 0.74512 -0.70150 2.41140 0.79034 -2.34288 -1.08732 -3.05298 0.26627 -2.06664 1.41321 1.70224 1.12919 3.05217 -0.27207 -1.57452 -1.72603 2.11770 0.68666 1.62716 -0.24575 1.44305 -2.89045 -2.01469 2.31859 -3.02410 1.38617 3.07497 -1.25853 -0.38277 -0.69875 -1.65253 0.24700 2.84432 1.97734 -1.51369 -2.31356 3.01583 -1.36782 1.22950 0.36252 -3.12851 -1.12903 -3.05199 0.27216 -2.11752 1.57488 1.72618 1.08733 3.05294 -0.26634 -1.41326 -1.70239 2.06660 0.69866 1.65241 -0.24706 1.51381 -2.84433 -1.97735 2.31293 -3.01650 1.36721 3.12808 -1.23005 -0.36308 -0.68663 -1.62714 0.24581 2.89069 2.01492 -1.44294 -2.31901 3.02366 -1.38658 1.25830 0.38253 -3.07533 -0.13305 -1.71842 2.82340 1.91794 1.97040 0.38503 -1.35633 -2.26180 -2.66613 2.03169 0.29032 -0.61514 -1.93767 2.76016 1.01879 0.11333 0.66944 -0.91593 -2.65729 2.72043 -0.00004 -2.03991 -0.82609 2.06909 2.69529 2.03962 -0.00024 1.21357 -2.17443 -1.54823 -2.06958 2.17374 -2.89563 -0.00045 0.62574 -2.69579 1.54753 2.76135 -0.62666 -0.00046 0.82583 -1.21403 -0.00022 2.89496 -2.76203 -0.00010 -1.66666 2.84353 1.98510 1.66627 -0.00028 -1.77328 -2.63171 -2.84382 1.77281 -0.00019 -0.85862 -1.98528 2.63135 0.85836 -0.00008 0.13316 -1.97051 -0.66921 2.66645 1.93844 1.71848 -0.38519 0.91611 -2.03142 -2.75942 -2.82336 1.35615 2.65746 -0.29007 -1.01808 -1.91798 2.26154 -2.72034 0.61531 -0.11269 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.004795 0.000569 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.546793e-07 0.000000 2.540076 0.000000 4.105044 3.817167 0.000000 2.547111 3.328227 6.074061 0.000000 4.042280 6.003202 6.574319 3.821330 0.000000 2.540646 3.180818 5.866902 3.328705 6.003856 0.000000 4.105897 5.867498 6.241367 6.074369 6.574921 3.817330 0.000000 2.535974 5.070530 5.741952 3.851594 3.280382 3.808404 3.313589 0.000000 3.907063 5.544346 8.000639 3.240164 4.870514 3.201995 4.879414 3.412399 0.000000 2.525887 3.861058 3.133844 5.072662 5.517606 3.860682 3.133733 3.271303 5.725849 0.000000 4.079176 3.152928 4.787570 5.645527 8.120898 3.152538 4.788136 5.914812 6.343262 3.844541 0.000000 2.535185 3.808524 3.313218 3.852076 3.279907 5.070378 5.741112 3.522713 5.860012 3.270460 5.914410 0.000000 3.907313 3.201984 4.880485 3.240144 4.870436 5.544939 8.001836 5.861036 6.441841 5.727189 6.343701 3.414895 0.000000 3.014836 3.814622 4.821458 5.079904 6.709189 2.388606 2.428268 3.926377 4.962401 2.351981 2.398853 5.020501 6.522680 0.000000 5.505255 5.938699 6.945748 7.245067 9.054259 4.011188 3.259350 6.001504 6.360833 4.638983 3.320264 7.566130 8.905214 2.556323 0.000000 5.378399 5.765046 5.610995 7.596014 8.904708 4.797157 3.381749 5.998866 7.328886 3.677440 3.267590 6.876974 8.626752 2.547444 2.049738 0.000000 3.082849 4.988502 6.566777 4.246012 5.397277 2.348813 2.262920 2.421288 2.641079 3.727011 4.772632 5.225949 6.797616 2.750897 4.140831 4.868456 0.000000 5.322365 6.767229 8.739737 5.927173 7.423260 3.619378 3.497432 4.639528 3.322243 5.877571 5.876364 7.598261 8.789623 4.241585 4.219797 5.725202 2.395503 0.000000 5.468486 7.511521 8.870332 6.197898 6.531639 4.688490 3.332235 3.822400 3.451311 5.847579 7.073711 7.263049 9.037230 4.966008 5.442281 6.440737 2.543829 2.082954 0.000000 3.031822 5.066749 6.760834 2.355176 2.315581 4.141682 5.384169 2.403637 2.581103 5.039831 6.810803 3.900976 4.891268 5.394345 7.508831 7.821495 3.622912 5.395988 4.871480 0.000000 5.294699 6.932144 8.985818 3.665354 3.444131 5.914524 7.421849 4.594932 3.353018 7.417253 8.831824 5.966971 6.142438 7.560331 9.441689 10.021971 5.451415 6.547970 5.963992 2.380532 0.000000 5.440687 7.610705 9.047509 4.745287 3.357173 6.138337 6.490517 3.776784 3.446411 7.001518 9.023084 6.057432 7.272524 7.277912 9.012372 9.512762 4.872681 5.937350 4.746758 2.572431 2.078450 0.000000 3.030996 4.139912 5.382505 2.355343 2.316434 5.066895 6.761134 3.901603 4.891849 5.039241 6.809786 2.403478 2.580048 6.044996 8.516251 8.352931 5.426199 7.527565 7.263209 2.680596 4.086293 4.867245 0.000000 5.294972 5.915259 7.421220 3.667235 3.441968 6.934112 8.986290 5.966536 6.144009 7.417182 8.832998 4.594985 3.353601 8.282704 10.674921 10.661110 7.400524 9.228504 8.950079 4.085049 4.112881 5.522351 2.380873 0.000000 5.439526 6.136920 6.487909 4.746037 3.356671 7.610900 9.046882 6.057278 7.273267 7.000016 9.021872 3.775885 3.446091 8.405371 10.935172 10.531443 7.905989 10.034622 9.563904 4.866425 5.524548 6.367492 2.572434 2.078358 0.000000 3.081893 2.349114 2.263003 4.245617 5.395864 4.988571 6.567059 5.226180 6.796712 3.727298 4.773064 2.421068 2.641856 4.949648 7.338735 6.577785 6.088957 8.266004 8.508786 5.425238 7.399098 7.905445 3.620401 5.450706 4.869799 0.000000 5.322579 3.622409 3.496883 5.927992 7.420614 6.769897 8.741540 7.598843 8.790582 5.878615 5.880172 4.638474 3.321899 6.826635 8.934563 8.114244 8.267640 10.281186 10.754784 7.526820 9.226854 10.033728 5.392697 6.546269 5.931820 2.395594 0.000000 5.465956 4.689492 3.332694 6.195936 6.525633 7.511169 8.868968 7.260419 9.034420 5.846490 7.075426 3.819054 3.451024 7.400214 9.741680 8.733668 8.507171 10.752134 10.825414 7.258761 8.945660 9.559274 4.865739 5.959218 4.738654 2.543500 2.082998 0.000000 3.013720 2.388420 2.428039 5.079078 6.708264 3.813646 4.821537 5.020598 6.521143 2.351926 2.398719 3.925457 4.962740 2.779985 4.826432 3.927188 4.948841 6.823664 7.399871 6.044699 8.281148 8.405625 5.392345 7.560060 7.275558 2.751034 4.243963 4.966996 0.000000 5.504236 4.009739 3.259739 7.243509 9.053412 5.937379 6.947061 7.567020 8.903687 4.640136 3.319381 6.001055 6.359656 4.826798 6.028793 4.856113 7.338346 8.931204 9.741386 8.515860 10.672802 10.935552 7.506155 9.440645 9.009156 4.140503 4.221362 5.445017 2.556898 0.000000 5.378199 4.796188 3.381645 7.595391 8.905121 5.764083 5.612845 6.878914 8.625916 3.678932 3.265914 5.998674 7.328755 3.927345 4.854877 3.213683 6.578047 8.112035 8.734139 8.353861 10.660702 10.533608 7.820070 10.021726 9.510487 4.868281 5.726015 6.442066 2.547430 2.049632 0.000000 4.802193 4.309454 5.008889 4.356123 5.015205 6.734440 8.811095 6.500436 7.487610 6.309705 7.373074 3.549907 1.354724 7.469294 9.925134 9.441448 7.772125 9.885625 9.942662 5.612379 6.779410 7.825583 2.988997 3.367824 2.763930 3.023385 3.342431 2.772412 5.690206 6.909189 7.879289 0.000000 4.802006 6.733872 8.809900 4.355420 5.014196 4.310197 5.008832 3.547224 1.354654 6.308722 7.373456 6.498711 7.486879 5.690748 6.911554 7.880362 3.023962 3.346758 2.775467 2.988970 3.366718 2.763478 5.612184 6.779103 7.825088 7.770832 9.885799 9.938657 7.468151 9.924308 9.441619 8.417415 0.000000 H2Mo7S24(4-,3) 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 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/rA:33nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1338,-.0002,.0322;.8726,1.5922,1.7361;1.9849,3.1256,-1.5778;-2.0469,-.0056,1.7137;-3.793,-.009,-1.6854;.8812,-1.5886,1.7356;2.0007,-3.1157,-1.579;-1.0247,-1.7643,-1.5569;-1.8516,-3.2259,1.4137;1.7246,.0042,-1.6785;3.5985,.0088,1.6784;-1.033,1.7584,-1.5572;-1.8685,3.2159,1.4158;2.5448,-1.3839,.0338;4.449,-3.0031,.5696;4.9286,-1.5938,-.8394;.3521,-3.0438,-.0305;.8378,-5.1377,1.0271;-.2551,-5.4147,-.7244;-2.8488,-1.347,-.0482;-4.9429,-2.0687,.824;-4.4485,-3.1943,-.8519;-2.8543,1.3336,-.0476;-4.954,2.0441,.8214;-4.4622,3.1732,-.8528;.3359,3.0451,-.0301;.8085,5.1435,1.0246;-.2869,5.4107,-.7269;2.537,1.3961,.0344;4.4322,3.0257,.5732;4.9206,1.6199,-.8361;-2.3756,4.2031,.6389;-2.3553,-4.2143,.6363; 0.0471748 0.0437912 0.0256052 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= 940 940 940 940 940 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -10034.1556077865 -10034.1556077866 -0.000000000167 -10034.1556077864 0.000000000262 -10034.1556077864 -0.000000000044 -10034.1556078 4 2.0095 9.700156035441e+03 -4.908279188724e+04 1.674874626066e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762059163 LenY= 14761130831 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. 2.0095 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9800 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 102 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.88D-13 1.00D-09 XBig12= 1.04D+05 2.29D+02. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.88D-13 1.00D-09 XBig12= 3.06D+05 1.26D+02. 99 vectors produced by pass 2 Test12= 2.88D-13 1.00D-09 XBig12= 1.17D+04 1.10D+01. 99 vectors produced by pass 3 Test12= 2.88D-13 1.00D-09 XBig12= 4.80D+02 2.01D+00. 99 vectors produced by pass 4 Test12= 2.88D-13 1.00D-09 XBig12= 1.80D+01 3.47D-01. 99 vectors produced by pass 5 Test12= 2.88D-13 1.00D-09 XBig12= 5.78D-01 7.49D-02. 99 vectors produced by pass 6 Test12= 2.88D-13 1.00D-09 XBig12= 8.13D-03 5.23D-03. 99 vectors produced by pass 7 Test12= 2.88D-13 1.00D-09 XBig12= 9.30D-05 7.14D-04. 88 vectors produced by pass 8 Test12= 2.88D-13 1.00D-09 XBig12= 7.55D-07 4.28D-05. 33 vectors produced by pass 9 Test12= 2.88D-13 1.00D-09 XBig12= 6.30D-09 4.02D-06. 4 vectors produced by pass 10 Test12= 2.88D-13 1.00D-09 XBig12= 6.57D-11 3.44D-07. 3 vectors produced by pass 11 Test12= 2.88D-13 1.00D-09 XBig12= 6.97D-13 3.49D-08. 3 vectors produced by pass 12 Test12= 2.88D-13 1.00D-09 XBig12= 8.60D-15 7.14D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 923 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 859.21 Bohr**3. 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0.398016 45 0.147136e+01 0.167720 0.386189 46 0.147043e+01 0.167443 0.385552 47 0.145952e+01 0.164211 0.378110 48 0.144639e+01 0.160284 0.369068 49 0.144295e+01 0.159251 0.366689 50 0.143168e+01 0.155847 0.358850 51 0.142071e+01 0.152505 0.351157 52 0.140266e+01 0.146953 0.338372 53 0.138434e+01 0.141241 0.325221 54 0.138107e+01 0.140217 0.322862 55 0.136022e+01 0.133609 0.307647 56 0.133819e+01 0.126518 0.291319 57 0.133015e+01 0.123902 0.285295 58 0.131598e+01 0.119248 0.274579 59 0.130168e+01 0.114504 0.263656 60 0.129694e+01 0.112918 0.260004 61 0.129226e+01 0.111350 0.256392 62 0.127634e+01 0.105965 0.243993 63 0.126957e+01 0.103655 0.238675 64 0.126609e+01 0.102466 0.235937 65 0.125670e+01 0.099231 0.228488 66 0.125216e+01 0.097658 0.224867 67 0.124085e+01 0.093719 0.215797 68 0.123744e+01 0.092524 0.213043 69 0.122641e+01 0.088637 0.204093 70 0.122221e+01 0.087147 0.200663 71 0.121196e+01 0.083488 0.192238 72 0.120315e+01 0.080319 0.184940 73 0.120147e+01 0.079712 0.183545 74 0.118533e+01 0.073840 0.170024 75 0.116551e+01 0.066517 0.153162 76 0.116247e+01 0.065383 0.150550 77 0.115257e+01 0.061667 0.141994 78 0.114635e+01 0.059319 0.136586 79 0.113866e+01 0.056395 0.129854 80 0.113501e+01 0.054998 0.126638 81 0.112255e+01 0.050207 0.115607 82 0.109805e+01 0.040621 0.093533 83 0.109630e+01 0.039928 0.091939 84 0.108859e+01 0.036866 0.084886 85 0.108709e+01 0.036264 0.083500 86 0.108516e+01 0.035494 0.081727 87 0.108343e+01 0.034802 0.080134 88 0.108216e+01 0.034291 0.078957 89 0.107648e+01 0.032006 0.073697 0.300000e+01 0.477121 1.098612 0.218075e+10 9.338607 21.502937 0.119332e+09 8.076755 18.597416 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0940 0.0007 1.0194 1.0237 -745.3222 -736.7290 -530.8927 0.0192 -4.3706 -0.0051 -74.3409 -65.7477 140.0886 0.0192 -4.3706 -0.0051 44.3167 0.1722 -7.1344 -1.1097 0.1548 27.7773 2.1726 0.0019 20.7658 -0.1351 -29646.0444 -27787.8291 -4022.9437 -1.0922 -202.7005 2.0061 0.9501 5.9066 0.0932 -9444.9762 -4976.6636 -4678.0506 -1.1203 56.4069 0.1284 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