Gaussian 16 GINC-P0128 RABBANI15 Checking optimization ES64L-G16RevA.03 2-Mar-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 99 99 C1[X(H4Mo7S24)] C1[X(H4Mo7S24)] UM06L Gen/Auto FOpt #p opt freq um06l/gen/auto pseudo=read scf=(xqc,intrep,maxconventionalcycle=350) 1441.140000000001 -2 1 AuxInfo=1/1/N:1;17;22;2;7;12;27;6;9;11;16;3;4;5;8;10;13;14;15;18;19;20;21;23;24;25;26;28;29;30;31/rA:35nMoMoS1SS1SMoS1SS1SMoS1SS1SMoS1SS1S1MoSSS1S1MoSSS1S1HHHH/rB:;s1;s2;s2;s2;;s1;;s7;s7;;s1;s12;s12;s12;s14;s7;s7s17;s17;s17;s4;s1s22;s12s22;s22;s22;s9;s2s27;s2s27;s27;s27;s9;s11;s6;s16;/rC:.026,.096,-.81;3.147,2.087,.425;.808,1.711,-1.973;1.548,3.495,1.082;4.67,2.277,1.9;3.768,3.544,-1.454;-.037,-3.569,.055;1.134,-1.712,-1.56;2.359,-2.997,1.373;-.343,-5.225,1.387;1.47,-5.017,-1.29;-3.545,1.557,.242;-2.061,-.284,-1.513;-3.576,-.461,1.517;-4.239,2.859,1.792;-5.168,1.173,-1.129;-3.176,-2.352,.138;-.686,-1.733,1.221;-1.756,-3.612,-1.445;-4.841,-2.254,-1.223;-3.593,-3.855,1.609;-.736,3.862,-.058;-.943,1.59,1.034;-2.521,3.144,-1.33;.27,5.132,-1.508;-1.59,5.124,1.445;3.877,-1.376,.068;1.969,.12,1.069;4.114,.533,-1.232;4.472,-2.893,-1.343;5.405,-1.232,1.559;2.942,-4.128,.919;2.03,-4.097,-2.102;2.996,4.607,-1.14;-4.682,.845,-2.3;/R:/0/N:7,1,17,12,27,22,2,11,10,18,3,8,13,20,21,16,15,9,30,31,25,26,6,5,19,14,23,24,28,29,4/E:(9,10)(11,12,13)(14,15)(19,20)(21,22)(29,30)/CRV:9.1,10.1,11.1,12.1,13.1,14.1,15.1,17.1,19.1,20.1,21.1,22.1,24.1 g16 H 0 nprocshared=28 mem=110gb chk=01.chk #p opt freq um06l/gen/auto pseudo=read scf=(xqc,intrep,maxconventional 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,71=1,74=-53,82=28,116=2/1,2,3 4//1 5/5=2,8=3,13=1,17=20,38=5,85=350/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-53,82=7,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,17=20,38=5,85=350/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Checking optimization 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 98 98 32 32 32 32 98 32 32 32 32 98 32 32 32 32 98 32 32 32 32 98 32 32 32 32 98 32 32 32 32 1 1 1 1 97.9055000 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /apps/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 1 1 1 1 1 2 2 2 2 2 4 6 7 7 7 7 7 9 9 11 12 12 12 12 12 14 16 17 17 17 22 22 22 22 27 27 27 27 3 8 13 23 28 4 5 6 28 29 22 34 8 10 11 18 19 27 32 33 14 15 16 23 24 17 35 19 20 21 23 24 25 26 28 29 30 31 2.1383 2.2492 2.2348 2.5635 2.703 2.2296 2.1287 2.4575 2.3815 2.4689 2.5789 1.3508 2.7254 2.1471 2.4853 2.2697 2.2818 2.5758 1.351 1.3488 2.3872 2.1399 2.159 2.7201 2.4573 2.3743 1.3096 2.4718 2.1527 2.144 2.5293 2.3065 2.1743 2.1403 2.6231 2.3217 2.1555 2.1398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 3 8 8 8 13 13 23 4 4 4 4 5 5 5 6 6 28 2 2 8 8 8 8 10 10 10 11 11 18 1 27 7 14 14 14 14 15 15 15 16 16 23 12 12 14 14 14 19 19 20 7 4 4 4 4 23 23 23 24 24 25 1 1 12 12 9 9 9 9 28 28 28 29 29 30 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 4 6 7 7 7 7 7 7 7 7 7 7 8 9 11 12 12 12 12 12 12 12 12 12 12 14 16 17 17 17 17 17 17 19 22 22 22 22 22 22 22 22 22 22 23 23 23 24 27 27 27 27 27 27 27 27 27 27 28 28 28 29 8 13 23 28 13 23 28 23 28 28 5 6 28 29 6 28 29 28 29 29 22 34 10 11 18 19 11 18 19 18 19 19 7 32 33 15 16 23 24 16 23 24 23 24 24 17 35 19 20 21 20 21 21 17 23 24 25 26 24 25 26 25 26 26 12 22 22 22 28 29 30 31 29 30 31 30 31 31 2 27 27 27 104.2172 107.3893 95.1236 96.2286 102.6188 153.4507 83.3866 88.4171 153.0589 76.4967 104.6295 91.8411 95.0004 151.182 107.2232 103.9012 103.9456 145.2311 76.175 81.6832 126.4963 98.3033 162.6205 79.3833 82.8833 86.961 88.4407 105.3335 106.613 157.3217 95.1674 97.9052 97.9584 95.8698 100.3783 97.0802 100.3141 82.3667 153.2554 108.9279 95.2758 101.8628 154.981 91.2545 77.2795 111.1531 109.4745 151.0103 101.5741 97.3003 93.5914 101.1735 108.3761 90.1249 75.7474 152.238 88.1746 97.2885 83.9804 148.2639 101.1755 99.9113 105.1908 107.97 98.3417 100.4872 87.9069 99.8311 74.7462 149.4592 92.9476 96.3246 79.5714 148.4269 102.4235 100.6006 105.1847 107.8409 100.0738 104.6269 90.4619 95.8405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 13 23 28 3 3 8 8 13 13 28 28 3 3 8 8 13 13 23 23 5 6 28 29 4 5 28 29 4 4 5 5 6 6 29 29 4 5 6 28 2 2 2 2 10 11 18 19 8 10 18 19 8 10 11 18 32 32 32 32 15 16 23 24 14 15 23 24 14 14 15 15 16 16 24 24 14 15 16 23 12 12 12 14 20 21 4 4 24 24 25 25 26 26 4 23 25 26 9 9 29 29 30 30 31 31 9 28 30 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 17 17 17 22 22 22 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 27 27 27 8 8 8 8 23 23 23 23 23 23 23 23 28 28 28 28 28 28 28 28 4 4 4 4 6 6 6 6 28 28 28 28 28 28 28 28 29 29 29 29 22 22 22 22 8 8 8 8 11 11 11 11 19 19 19 19 27 27 27 27 14 14 14 14 16 16 16 16 23 23 23 23 23 23 23 23 24 24 24 24 17 17 17 19 19 19 23 23 23 23 23 23 23 23 24 24 24 24 28 28 28 28 28 28 28 28 29 29 29 29 7 7 7 7 12 22 12 22 12 22 12 22 2 27 2 27 2 27 2 27 22 22 22 22 34 34 34 34 1 27 1 27 1 27 1 27 27 27 27 27 23 24 25 26 1 1 1 1 33 33 33 33 17 17 17 17 28 29 30 31 17 17 17 17 35 35 35 35 1 22 1 22 1 22 1 22 22 22 22 22 19 20 21 7 7 7 1 12 1 12 1 12 1 12 12 12 12 12 1 2 1 2 1 2 1 2 2 2 2 2 -179.9492 -68.0696 44.5565 85.2726 100.9789 11.5748 -122.0397 148.5561 -6.3405 -95.7447 -163.829 106.7669 7.3294 -85.8136 110.9834 17.8404 -144.1076 122.7494 -86.4653 -179.6082 -177.3838 74.2816 -71.5954 10.2302 7.7321 -98.2017 109.2238 161.2213 70.9387 175.8853 177.3683 -77.6852 -29.5818 75.3647 -80.232 24.7146 -113.5882 74.0025 178.6624 -28.3471 72.4514 28.0818 -79.9271 172.1875 -135.4368 178.3184 -15.8815 82.4805 -0.9785 -168.5143 -40.1273 84.9437 -106.2309 84.8126 174.7249 -23.8523 170.4823 136.7279 19.9989 -88.3236 171.5266 60.7428 -94.0665 -53.4988 -103.1472 155.6168 -9.0938 52.6208 85.0692 -174.6353 -178.4706 -78.1751 -12.9776 87.3179 -77.4715 22.824 -66.9195 67.2447 176.8863 -25.5584 58.785 -61.318 -171.8459 55.8886 177.7637 -72.7018 -86.6963 175.2052 74.1845 -23.9139 -24.9378 -123.0362 178.5287 80.4303 70.0334 27.0709 175.2529 -72.9096 -89.3503 170.1119 73.966 -26.5719 -19.3455 -119.8833 177.3909 76.8531 58.7325 25.7035 173.5773 -74.4747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00318 0.00340 0.00381 0.00823 0.00905 0.01016 0.01122 0.01231 0.01461 0.01565 0.01735 0.02027 0.02160 0.02503 0.02754 0.02902 0.03399 0.03681 0.04406 0.04709 0.04848 0.05463 0.05635 0.05922 0.05988 0.06822 0.07057 0.07535 0.07845 0.08140 0.08185 0.08579 0.08920 0.09269 0.09673 0.09854 0.10378 0.10484 0.10747 0.10878 0.11016 0.11081 0.11382 0.11603 0.12079 0.12565 0.12901 0.13211 0.13302 0.13432 0.13746 0.14056 0.14327 0.14468 0.14811 0.15058 0.15423 0.15690 0.15815 0.15941 0.16106 0.16131 0.16445 0.16778 0.17078 0.17243 0.17712 0.17837 0.18643 0.18725 0.18920 0.19518 0.20511 0.21589 0.21870 0.22092 0.22489 0.22897 0.23257 0.23676 0.23734 0.23792 0.24074 0.24228 0.24411 0.25017 0.25264 0.25463 0.25609 0.26131 0.27163 0.27814 0.29847 0.30997 0.32885 0.42600 0.49079 0.94793 0.99560 -1.98575661e-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 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 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 4.05827 4.16443 4.25963 5.09265 4.91333 4.23524 4.00144 4.61949 4.54790 4.66636 4.81689 2.55375 5.42733 4.01335 4.62281 4.32828 4.33834 4.91743 2.55238 2.55232 4.34550 3.99932 4.60544 4.52496 4.70998 4.59301 2.54790 4.59416 4.06015 4.04302 4.93699 4.35909 4.07510 4.03680 4.95980 4.37240 4.06712 4.02765 1.86092 1.82372 1.56211 1.69575 1.80426 2.77490 1.55854 1.48193 2.62358 1.31084 1.80275 1.60247 1.69175 2.68125 1.87416 1.77866 1.79080 2.55765 1.32121 1.44031 2.15584 1.71348 2.93606 1.38007 1.43225 1.45215 1.61497 1.81392 1.84776 2.73826 1.64898 1.68293 1.65588 1.66738 1.75032 1.75272 1.62541 1.64421 2.73308 1.74444 1.79629 1.79689 2.69230 1.42714 1.42656 1.95525 1.70100 2.65919 1.69952 1.65516 1.69646 1.78844 1.89977 1.57345 1.31100 2.60906 1.57265 1.69079 1.41113 2.62447 1.72990 1.78401 1.83853 1.88817 1.74552 1.73704 1.57981 1.66998 1.30210 2.61590 1.60719 1.67549 1.41379 2.62951 1.73454 1.76348 1.83759 1.88615 1.71698 1.76510 1.56369 1.67069 -3.13654 -1.21945 0.72466 1.44909 1.77975 0.17005 -2.04542 2.62806 -0.04579 -1.65550 -2.80098 1.87250 0.01566 -1.57679 1.87734 0.28490 -2.37304 2.31770 -1.51266 -3.10511 -3.09721 1.29516 -1.28166 0.23918 0.18648 -1.63795 2.02745 2.91761 1.31875 3.08492 -3.12823 -1.36207 -0.49625 1.26991 -1.35887 0.40730 -2.04861 1.28724 3.11992 -0.46854 1.27579 0.59178 -1.41235 2.98005 -2.32862 -3.11598 -0.20846 1.49311 0.11737 -2.87897 -0.50789 1.55170 -1.86800 1.40743 3.04659 -0.45120 3.03614 2.38903 0.35749 -1.53470 2.91996 1.16208 -1.54854 -0.17186 -1.87819 2.63943 -0.02100 0.86258 1.40331 -3.13862 -3.10467 -1.36341 -0.44976 1.29150 -1.33344 0.40782 -1.88959 1.30223 3.01941 -0.46832 0.91962 -1.19756 -3.11302 0.95090 3.06872 -1.27385 -1.50507 3.02858 1.30555 -0.44399 -0.41620 -2.16574 3.12442 1.37489 1.09453 0.42761 3.04551 -1.26572 -1.55018 3.01461 1.28011 -0.43828 -0.40497 -2.12337 3.09780 1.37940 1.05787 0.42868 3.05132 -1.27029 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 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0.00011 -0.00014 -0.00019 -0.00020 0.00020 0.00043 0.00018 0.00017 -0.00012 -0.00004 -0.00003 0.00001 0.00062 0.00055 0.00066 0.00053 0.00005 0.00001 0.00004 0.00000 -0.00004 -0.00026 0.00017 0.00027 0.00009 -0.00003 -0.00002 0.00017 0.00031 0.00021 0.00066 0.00036 0.00003 -0.00004 0.00010 0.00003 -0.00032 -0.00040 0.00001 -0.00007 -0.00013 -0.00005 0.00002 0.00007 0.00036 -0.00002 0.00001 -0.00036 0.00004 0.00007 -0.00009 -0.00003 0.00001 0.00006 -0.00033 -0.00028 -0.00001 0.00004 -0.00033 -0.00008 -0.00013 -0.00006 0.00000 -0.00009 -0.00012 -0.00022 0.00014 0.00004 -0.00009 -0.00018 0.00046 0.00023 0.00001 -0.00010 4.05824 4.16440 4.25961 5.09272 4.91348 4.23507 4.00145 4.61947 4.54808 4.66635 4.81690 2.55374 5.42728 4.01334 4.62274 4.32834 4.33843 4.91738 2.55236 2.55232 4.34548 3.99930 4.60552 4.52478 4.71007 4.59325 2.54791 4.59396 4.06012 4.04303 4.93700 4.35904 4.07506 4.03680 4.95939 4.37246 4.06712 4.02762 1.86086 1.82382 1.56219 1.69573 1.80427 2.77484 1.55845 1.48194 2.62357 1.31087 1.80290 1.60249 1.69173 2.68106 1.87413 1.77875 1.79085 2.55755 1.32121 1.44017 2.15596 1.71344 2.93614 1.38009 1.43222 1.45205 1.61500 1.81393 1.84778 2.73825 1.64892 1.68295 1.65593 1.66750 1.75027 1.75279 1.62552 1.64427 2.73311 1.74453 1.79616 1.79678 2.69225 1.42696 1.42659 1.95512 1.70106 2.65922 1.69966 1.65486 1.69646 1.78857 1.89977 1.57351 1.31089 2.60905 1.57260 1.69073 1.41115 2.62441 1.72987 1.78416 1.83851 1.88818 1.74547 1.73696 1.57984 1.66997 1.30216 2.61585 1.60709 1.67566 1.41375 2.62930 1.73487 1.76339 1.83767 1.88605 1.71707 1.76535 1.56371 1.67064 -3.13669 -1.21950 0.72464 1.44900 1.77986 0.17015 -2.04544 2.62803 -0.04578 -1.65550 -2.80092 1.87255 0.01589 -1.57664 1.87749 0.28497 -2.37304 2.31762 -1.51252 -3.10505 -3.09733 1.29504 -1.28167 0.23882 0.18690 -1.63769 2.02783 2.91780 1.31852 3.08494 -3.12829 -1.36188 -0.49644 1.26997 -1.35891 0.40751 -2.04851 1.28710 3.11973 -0.46874 1.27598 0.59220 -1.41217 2.98022 -2.32874 -3.11601 -0.20849 1.49312 0.11799 -2.87842 -0.50723 1.55223 -1.86796 1.40744 3.04663 -0.45119 3.03610 2.38877 0.35766 -1.53443 2.92005 1.16205 -1.54856 -0.17169 -1.87788 2.63964 -0.02034 0.86294 1.40334 -3.13866 -3.10456 -1.36338 -0.45008 1.29110 -1.33343 0.40775 -1.88972 1.30218 3.01943 -0.46825 0.91997 -1.19758 -3.11301 0.95053 3.06876 -1.27379 -1.50516 3.02854 1.30555 -0.44393 -0.41653 -2.16602 3.12441 1.37493 1.09420 0.42752 3.04538 -1.26578 -1.55017 3.01452 1.27999 -0.43850 -0.40483 -2.12333 3.09771 1.37922 1.05833 0.42891 3.05133 -1.27039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000011 0.000822 0.000183 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.078179e-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 1 1 1 1 1 2 2 2 2 2 4 6 7 7 7 7 7 9 9 11 12 12 12 12 12 14 16 17 17 17 22 22 22 22 27 27 27 27 3 8 13 23 28 4 5 6 28 29 22 34 8 10 11 18 19 27 32 33 14 15 16 23 24 17 35 19 20 21 23 24 25 26 28 29 30 31 2.1475 2.2037 2.2541 2.6949 2.6 2.2412 2.1175 2.4445 2.4066 2.4693 2.549 1.3514 2.872 2.1238 2.4463 2.2904 2.2958 2.6022 1.3507 1.3506 2.2995 2.1163 2.4371 2.3945 2.4924 2.4305 1.3483 2.4311 2.1485 2.1395 2.6125 2.3067 2.1564 2.1362 2.6246 2.3138 2.1522 2.1313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 3 8 8 8 13 13 23 4 4 4 4 5 5 5 6 6 28 2 2 8 8 8 8 10 10 10 11 11 18 1 27 7 14 14 14 14 15 15 15 16 16 23 12 12 14 14 14 19 19 20 7 4 4 4 4 23 23 23 24 24 25 1 1 12 12 9 9 9 9 28 28 28 29 29 30 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 4 6 7 7 7 7 7 7 7 7 7 7 8 9 11 12 12 12 12 12 12 12 12 12 12 14 16 17 17 17 17 17 17 19 22 22 22 22 22 22 22 22 22 22 23 23 23 24 27 27 27 27 27 27 27 27 27 27 28 28 28 29 8 13 23 28 13 23 28 23 28 28 5 6 28 29 6 28 29 28 29 29 22 34 10 11 18 19 11 18 19 18 19 19 7 32 33 15 16 23 24 16 23 24 23 24 24 17 35 19 20 21 20 21 21 17 23 24 25 26 24 25 26 25 26 26 12 22 22 22 28 29 30 31 29 30 31 30 31 31 2 27 27 27 106.623 104.4912 89.5024 97.1591 103.3763 158.9898 89.2976 84.9081 150.32 75.1059 103.29 91.8147 96.9299 153.6244 107.3814 101.9095 102.605 146.5426 75.6997 82.5238 123.5204 98.1753 168.2236 79.0724 82.062 83.2021 92.5308 103.9302 105.869 156.8909 94.4793 96.4249 94.8752 95.5339 100.2858 100.4234 93.1289 94.2061 156.5938 99.9492 102.92 102.9544 154.2577 81.769 81.736 112.0275 97.4603 152.3603 97.3756 94.8337 97.1998 102.47 108.8489 90.1519 75.1146 149.4879 90.1059 96.8753 80.852 150.3713 99.1158 102.216 105.3401 108.184 100.0112 99.5251 90.5165 95.6831 74.6047 149.8802 92.0851 95.9986 81.0042 150.6599 99.3817 101.0401 105.2863 108.0682 98.3758 101.133 89.5926 95.7232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 13 23 28 3 3 8 8 13 13 28 28 3 3 8 8 13 13 23 23 5 6 28 29 4 5 28 29 4 4 5 5 6 6 29 29 4 5 6 28 2 2 2 2 10 11 18 19 8 10 18 19 8 10 11 18 32 32 32 32 15 16 23 24 14 15 23 24 14 14 15 15 16 16 24 24 14 15 16 23 12 12 12 14 20 21 4 4 24 24 25 25 26 26 4 23 25 26 9 9 29 29 30 30 31 31 9 28 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 17 17 17 22 22 22 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 27 27 8 8 8 8 23 23 23 23 23 23 23 23 28 28 28 28 28 28 28 28 4 4 4 4 6 6 6 6 28 28 28 28 28 28 28 28 29 29 29 29 22 22 22 22 8 8 8 8 11 11 11 11 19 19 19 19 27 27 27 27 14 14 14 14 16 16 16 16 23 23 23 23 23 23 23 23 24 24 24 24 17 17 17 19 19 19 23 23 23 23 23 23 23 23 24 24 24 24 28 28 28 28 28 28 28 28 29 29 29 7 7 7 7 12 22 12 22 12 22 12 22 2 27 2 27 2 27 2 27 22 22 22 22 34 34 34 34 1 27 1 27 1 27 1 27 27 27 27 27 23 24 25 26 1 1 1 1 33 33 33 33 17 17 17 17 28 29 30 31 17 17 17 17 35 35 35 35 1 22 1 22 1 22 1 22 22 22 22 22 19 20 21 7 7 7 1 12 1 12 1 12 1 12 12 12 12 12 1 2 1 2 1 2 1 2 2 2 2 -179.7108 -69.8692 41.5202 83.027 101.9724 9.743 -117.194 150.5765 -2.6238 -94.8533 -160.4844 107.2861 0.8972 -90.3433 107.5639 16.3234 -135.9653 132.7942 -86.669 -177.9095 -177.457 74.2069 -73.4338 13.7042 10.6843 -93.8476 116.1643 167.1665 75.559 176.7527 -179.2344 -78.0407 -28.4332 72.7605 -77.8573 23.3364 -117.3768 73.7534 178.758 -26.8454 73.0974 33.9063 -80.9218 170.7443 -133.4203 -178.5323 -11.9441 85.5489 6.725 -164.9529 -29.1001 88.9058 -107.0288 80.6396 174.5569 -25.8517 173.958 136.8815 20.4824 -87.932 167.3012 66.5822 -88.7246 -9.8471 -107.6122 151.228 -1.2032 49.4223 80.4036 -179.8297 -177.8844 -78.1177 -25.7692 73.9975 -76.4004 23.3663 -108.2657 74.6123 172.9992 -26.8327 52.6901 -68.6152 -178.3629 54.4823 175.8246 -72.9863 -86.2342 173.5247 74.8023 -25.4388 -23.8467 -124.0878 179.0164 78.7753 62.7118 24.5001 174.4948 -72.5204 -88.8186 172.7245 73.345 -25.1118 -23.2032 -121.66 177.4907 79.0339 60.6115 24.5618 174.8277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 32 33 34 35 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 3 4 5 6 8 9 10 11 13 14 15 16 18 19 20 21 23 24 25 26 28 29 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 2 7 12 17 22 27 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 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 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 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 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 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 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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 23 16 No pseudopotential on this center. 24 16 No pseudopotential on this center. 25 16 No pseudopotential on this center. 26 16 No pseudopotential on this center. 27 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 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AuxInfo=1/1/N:1;17;22;2;7;12;27;6;9;11;16;3;4;5;8;10;13;14;15;18;19;20;21;23;24;25;26;28;29;30;31/rA:35nMoMoS1SS1SMoS1SS1SMoS1SS1SMoS1SS1S1MoSSS1S1MoS3SS1S1HHHH/rB:;s1;s2;s2;s2;;s1;;s7;s7;;s1;s12;s12;s12;s14;s7;s7s17;s17;s17;s4;s12s22;s12s22;s22;s22;s9;s1s2s27;s2s27;s27;s27;s9;s11;s6;s16;/rC:-.1244,-.0151,.7822;-3.499,1.2485,-.3968;-1.2083,1.4899,1.8648;-2.382,3.0718,-1.0682;-5.0059,1.0314,-1.8685;-4.4867,2.4522,1.4877;.972,-3.5108,-.0888;-.7077,-1.9565,1.6466;-1.4338,-3.4978,-1.3689;1.8586,-4.9076,-1.4204;-.1029,-5.2763,1.2197;2.7634,2.2993,-.4606;2.0123,.2346,1.4555;3.6274,.436,-1.4949;3.3299,3.8005,-1.8406;4.619,2.451,1.112;3.6465,-1.4976,-.0223;1.1365,-1.5125,-1.1959;2.5672,-3.0571,1.4987;5.1527,-.7932,1.3383;4.5606,-2.8026,-1.4502;-.3203,3.9784,.1253;.5039,1.818,-1.0906;1.6089,3.593,1.3298;-1.5833,4.9429,1.583;.2158,5.4243,-1.353;-3.3463,-2.2832,-.0889;-1.8688,-.3707,-1.1127;-4.0714,-.5227,1.2258;-3.5996,-3.9387,1.2628;-4.8005,-2.4649,-1.6364;-1.7688,-4.7394,-.956;-.998,-4.5465,1.92;-4.1179,3.7026,1.1315;3.9518,2.0423,2.21;/R:/0/N:7,1,17,27,12,22,2,11,10,18,3,8,13,20,21,9,30,31,16,15,25,26,6,5,19,14,29,23,24,4,28/E:(9,10)(11,12,13)(14,15)(17,18)(21,22)(28,29)/CRV:9.1,10.1,11.1,12.1,13.1,14.1,15.1,17.1,18.1,20.1,21.1,22.1,24.1,31.3 0.0391039 0.0378438 0.0220614 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 942 942 942 942 942 MxSgAt= 35 MxSgA2= 35. 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 942 942 942 942 942 MxSgAt= 35 MxSgA2= 35. 1 -0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Mo Mo S S S S Mo S S S S Mo S S S S Mo S S S S Mo S S S S Mo S S S S H H H H 95 95 33 33 33 33 95 33 33 33 33 95 33 33 33 33 95 33 33 33 33 95 33 33 33 33 95 33 33 33 33 1 1 1 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 1 Mo 95 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 2 Mo 95 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 3 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 4 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 5 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 6 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 7 Mo 95 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 8 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 9 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 10 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 11 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 12 Mo 95 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 13 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 14 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 15 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 16 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 17 Mo 95 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 18 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 19 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 20 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 21 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 22 Mo 95 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 23 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 24 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 25 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 26 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 27 Mo 95 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 28 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 29 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 30 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 31 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 32 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 33 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 34 H 1 2.15144871e+00 4.64044729e-01 3.58681968e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 42 42 16 16 16 16 42 16 16 16 16 42 16 16 16 16 42 16 16 16 16 42 16 16 16 16 42 16 16 16 16 1 1 1 1 0.012619008 -0.005601053 -0.001902347 0.005199692 -0.000736555 -0.000979919 -0.000904567 -0.001005837 0.001010797 -0.003527064 0.003258664 0.000731787 -0.003508189 -0.000655079 -0.003316281 -0.001417669 -0.002206604 0.000736866 0.004615586 -0.009410995 0.001815953 -0.003167932 0.004861237 0.000130392 -0.001226409 0.000288674 -0.000631374 -0.000250121 0.004310452 -0.002985842 -0.002271457 0.002647695 0.001781710 0.072846915 0.006413507 0.055534346 -0.009482962 0.001632640 -0.000192772 -0.003553843 0.013414689 -0.002613545 0.000085420 -0.006951782 -0.010152445 -0.061318928 -0.002016833 -0.016652372 0.005320494 -0.009728487 -0.003565626 -0.002079164 0.003137423 0.001103799 -0.002652973 0.001879888 0.001652247 -0.001065990 0.001603036 -0.000009673 0.001083043 0.004059316 -0.002938865 0.008804983 0.009348617 0.000134677 -0.015006602 -0.000995582 -0.002019409 -0.006854342 -0.005384627 -0.001010891 -0.003021625 -0.003804582 0.003774826 0.000111780 -0.002307526 -0.001867155 0.004667987 -0.003480485 0.001281749 -0.003089625 -0.000855636 0.000398914 -0.000946286 0.002246906 0.000666687 -0.001386600 0.002550169 0.002050250 -0.003103040 0.000266487 -0.002756439 0.000020341 -0.000095104 0.000222434 0.000230620 0.000103494 -0.000462990 0.000316012 0.000542047 0.000558911 0.013913507 -0.007328177 -0.019528400 0.072846915 0.011877964 (Enter /apps/gaussian/g16a03/g16/l716.exe) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 open 1 1 1 -10035.5172409653 -10035.5172419612 -0.000000995831 -10035.5172383631 0.000003598114 -10035.5172418607 -0.000003497618 -10035.5172420333 -0.000000172666 -10035.5172420921 -0.000000058724 -10035.5172421083 -0.000000016247 -10035.5172421111 -0.000000002809 -10035.5172421116 -0.000000000506 -10035.5172421120 -0.000000000346 -10035.5172421119 0.000000000044 -10035.5172421 11 -0.0000 9.701249295452e+03 -4.823645280365e+04 1.627570668514e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762020473 LenY= 14761072771 Requested convergence on RMS density matrix=1.00D-08 within 350 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -0.0000 (Enter /apps/gaussian/g16a03/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Mo Mo S S S S Mo S S S S Mo S S S S Mo S S S S Mo S S S S Mo S S S S H H H H 95 95 33 33 33 33 95 33 33 33 33 95 33 33 33 33 95 33 33 33 33 95 33 33 33 33 95 33 33 33 33 1 1 1 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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-1.34299863e-01 -6.20184607e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4728 -0.3414 -0.1576 1.5200 -611.6346 -605.6336 -512.1313 -0.2944 3.5040 -0.1294 -35.1681 -29.1671 64.3352 -0.2944 3.5040 -0.1294 48.4207 -26.4804 2.8094 -12.9899 47.3342 0.4062 24.1822 1.1455 -15.2491 7.4173 -27902.2940 -27134.3101 -4809.2584 -107.0713 -49.9567 -58.2929 136.3042 42.7402 -40.0033 -9023.2682 -5256.4875 -5128.6387 -98.7749 104.0322 40.4439 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -10035.5172421 0. 0. 0. 7.988E-9 1.714E-5 -25.9029162,-21.8761627,47.7790789,-0.9221532,3.1980013,0.6776147 C01 [X(H4Mo7S24)] -0.524375 -0.2796877 0.066661 -0.000015035 0.000000763 -0.000038174 0.000015163 0.000036242 0.000025224 0.000003648 0.000001618 0.000010363 0.000002295 -0.000016862 -0.000008299 0.000007775 -0.000009077 -0.000007660 0.000002908 -0.000006768 -0.000003430 0.000037699 -0.000014543 -0.000007189 -0.000018790 -0.000000726 0.000012130 -0.000003655 -0.000016135 -0.000023951 -0.000009018 0.000007830 -0.000001089 -0.000014238 0.000003425 -0.000023880 0.000017673 -0.000034272 0.000007649 -0.000007640 0.000010511 0.000012142 -0.000009411 0.000012394 0.000037984 0.000015130 0.000014840 0.000011826 0.000017441 0.000010463 0.000000796 -0.000002950 -0.000009920 -0.000066219 0.000004135 -0.000000774 0.000004989 -0.000025942 0.000022322 -0.000000665 0.000020062 0.000008351 0.000007936 -0.000009867 0.000016323 0.000012392 0.000025210 -0.000006636 0.000006340 -0.000024381 0.000027591 0.000007604 -0.000013489 0.000003810 0.000012944 0.000007358 0.000001171 0.000013638 0.000011888 -0.000005870 0.000006772 -0.000011752 0.000027126 0.000043469 -0.000004019 -0.000046145 -0.000028987 -0.000011818 -0.000004447 -0.000014215 -0.000001199 -0.000013540 -0.000009643 0.000010609 -0.000021290 -0.000016109 -0.000007642 0.000002275 -0.000001338 -0.000013260 -0.000006343 -0.000001966 0.000009012 -0.000006831 0.000008975 -0.000003900 0.000013122 0.000009641 1441.140000000001 AuxInfo=1/1/N:1;17;22;2;7;12;27;6;9;11;16;3;4;5;8;10;13;14;15;18;19;20;21;23;24;25;26;28;29;30;31/rA:35nMoMoS1SS1SMoS1SS1SMoS1SS1SMoS1SS1S1MoSSS1S1MoS3SS1S1HHHH/rB:;s1;s2;s2;s2;;s1;;s7;s7;;s1;s12;s12;s12;s14;s7;s7s17;s17;s17;s4;s12s22;s12s22;s22;s22;s9;s1s2s27;s2s27;s27;s27;s9;s11;s6;s16;/rC:.1109,.0117,-.7907;3.0551,2.1034,.3631;.7582,1.7474,-1.8771;1.5111,3.5749,1.0514;4.5809,2.2814,1.8205;3.6797,3.5243,-1.5254;-.0357,-3.6499,.0766;1.1681,-1.7116,-1.6676;2.297,-3.0169,1.3353;-.5181,-5.2303,1.4107;1.4466,-5.0754,-1.2481;-3.2651,1.4986,.4868;-2.024,-.2988,-1.4439;-3.6079,-.5262,1.5215;-4.1873,2.8003,1.8775;-5.1118,1.1674,-1.0686;-3.1404,-2.3968,.0418;-.7008,-1.7637,1.1929;-1.7091,-3.622,-1.4948;-4.7905,-2.104,-1.3027;-3.6721,-3.8958,1.4727;-.7264,3.9191,-.1202;-.9521,1.6172,1.0948;-2.5017,3.0495,-1.3089;.2301,5.1794,-1.5854;-1.604,5.1749,1.3684;3.818,-1.3471,.043;1.906,.1167,1.0873;4.0504,.5428,-1.2713;4.4778,-2.8789,-1.3173;5.2845,-1.1487,1.5768;2.9378,-4.129,.9147;2.1157,-4.138,-1.9535;3.0035,4.6363,-1.1612;-4.3722,.9468,-2.1742;/R:/0/N:7,1,17,27,12,22,2,11,10,18,3,8,13,20,21,9,30,31,16,15,25,26,6,5,19,14,29,23,24,4,28/E:(9,10)(11,12,13)(14,15)(17,18)(21,22)(28,29)/CRV:9.1,10.1,11.1,12.1,13.1,14.1,15.1,17.1,18.1,20.1,21.1,22.1,24.1,31.3 Gaussian 16 GINC-P0128 RABBANI15 Checking optimization ES64L-G16RevA.03 99 C1[X(H4Mo7S24)] UM06L Gen/Auto Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM06L/Gen/Auto Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1441.140000000001 AuxInfo=1/1/N:1;17;22;2;7;12;27;6;9;11;16;3;4;5;8;10;13;14;15;18;19;20;21;23;24;25;26;28;29;30;31/rA:35nMoMoS1SS1SMoS1SS1SMoS1SS1SMoS1SS1S1MoSSS1S1MoS3SS1S1HHHH/rB:;s1;s2;s2;s2;;s1;;s7;s7;;s1;s12;s12;s12;s14;s7;s7s17;s17;s17;s4;s12s22;s12s22;s22;s22;s9;s1s2s27;s2s27;s27;s27;s9;s11;s6;s16;/rC:.1109,.0117,-.7907;3.0551,2.1034,.3631;.7582,1.7474,-1.8771;1.5111,3.5749,1.0514;4.5809,2.2814,1.8205;3.6797,3.5243,-1.5254;-.0357,-3.6499,.0766;1.1681,-1.7116,-1.6676;2.297,-3.0169,1.3353;-.5181,-5.2303,1.4107;1.4466,-5.0754,-1.2481;-3.2651,1.4986,.4868;-2.024,-.2988,-1.4439;-3.6079,-.5262,1.5215;-4.1873,2.8003,1.8775;-5.1118,1.1674,-1.0686;-3.1404,-2.3968,.0418;-.7008,-1.7637,1.1929;-1.7091,-3.622,-1.4948;-4.7905,-2.104,-1.3027;-3.6721,-3.8958,1.4727;-.7264,3.9191,-.1202;-.9521,1.6172,1.0948;-2.5017,3.0495,-1.3089;.2301,5.1794,-1.5854;-1.604,5.1749,1.3684;3.818,-1.3471,.043;1.906,.1167,1.0873;4.0504,.5428,-1.2713;4.4778,-2.8789,-1.3173;5.2845,-1.1487,1.5768;2.9378,-4.129,.9147;2.1157,-4.138,-1.9535;3.0035,4.6363,-1.1612;-4.3722,.9468,-2.1742;/R:/0/N:7,1,17,27,12,22,2,11,10,18,3,8,13,20,21,9,30,31,16,15,25,26,6,5,19,14,29,23,24,4,28/E:(9,10)(11,12,13)(14,15)(17,18)(21,22)(28,29)/CRV:9.1,10.1,11.1,12.1,13.1,14.1,15.1,17.1,18.1,20.1,21.1,22.1,24.1,31.3 Checking optimization Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 98 98 32 32 32 32 98 32 32 32 32 98 32 32 32 32 98 32 32 32 32 98 32 32 32 32 98 32 32 32 32 1 1 1 1 97.9055000 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 206.6400000 206.6400000 13.6000000 13.6000000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 13.6000000 13.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /apps/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 1 1 1 1 1 2 2 2 2 2 4 6 7 7 7 7 7 9 9 11 12 12 12 12 12 14 16 17 17 17 22 22 22 22 27 27 27 27 3 8 13 23 28 4 5 6 28 29 22 34 8 10 11 18 19 27 32 33 14 15 16 23 24 17 35 19 20 21 23 24 25 26 28 29 30 31 2.1475 2.2037 2.2541 2.6949 2.6 2.2412 2.1175 2.4445 2.4066 2.4693 2.549 1.3514 2.872 2.1238 2.4463 2.2904 2.2958 2.6022 1.3507 1.3506 2.2995 2.1163 2.4371 2.3945 2.4924 2.4305 1.3483 2.4311 2.1485 2.1395 2.6125 2.3067 2.1564 2.1362 2.6246 2.3138 2.1522 2.1313 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 3 8 8 8 13 13 23 4 4 4 4 5 5 5 6 6 28 2 2 8 8 8 8 10 10 10 11 11 18 1 27 7 14 14 14 14 15 15 15 16 16 23 12 12 14 14 14 19 19 20 7 4 4 4 4 23 23 23 24 24 25 1 1 12 12 9 9 9 9 28 28 28 29 29 30 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 4 6 7 7 7 7 7 7 7 7 7 7 8 9 11 12 12 12 12 12 12 12 12 12 12 14 16 17 17 17 17 17 17 19 22 22 22 22 22 22 22 22 22 22 23 23 23 24 27 27 27 27 27 27 27 27 27 27 28 28 28 29 8 13 23 28 13 23 28 23 28 28 5 6 28 29 6 28 29 28 29 29 22 34 10 11 18 19 11 18 19 18 19 19 7 32 33 15 16 23 24 16 23 24 23 24 24 17 35 19 20 21 20 21 21 17 23 24 25 26 24 25 26 25 26 26 12 22 22 22 28 29 30 31 29 30 31 30 31 31 2 27 27 27 106.623 104.4912 89.5024 97.1591 103.3763 158.9898 89.2976 84.9081 150.32 75.1059 103.29 91.8147 96.9299 153.6244 107.3814 101.9095 102.605 146.5426 75.6997 82.5238 123.5204 98.1753 168.2236 79.0724 82.062 83.2021 92.5308 103.9302 105.869 156.8909 94.4793 96.4249 94.8752 95.5339 100.2858 100.4234 93.1289 94.2061 156.5938 99.9492 102.92 102.9544 154.2577 81.769 81.736 112.0275 97.4603 152.3603 97.3756 94.8337 97.1998 102.47 108.8489 90.1519 75.1146 149.4879 90.1059 96.8753 80.852 150.3713 99.1158 102.216 105.3401 108.184 100.0112 99.5251 90.5165 95.6831 74.6047 149.8802 92.0851 95.9986 81.0042 150.6599 99.3817 101.0401 105.2863 108.0682 98.3758 101.133 89.5926 95.7232 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 3 13 23 28 3 3 8 8 13 13 28 28 3 3 8 8 13 13 23 23 5 6 28 29 4 5 28 29 4 4 5 5 6 6 29 29 4 5 6 28 2 2 2 2 10 11 18 19 8 10 18 19 8 10 11 18 32 32 32 32 15 16 23 24 14 15 23 24 14 14 15 15 16 16 24 24 14 15 16 23 12 12 12 14 20 21 4 4 24 24 25 25 26 26 4 23 25 26 9 9 29 29 30 30 31 31 9 28 30 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 17 17 17 22 22 22 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 27 27 27 8 8 8 8 23 23 23 23 23 23 23 23 28 28 28 28 28 28 28 28 4 4 4 4 6 6 6 6 28 28 28 28 28 28 28 28 29 29 29 29 22 22 22 22 8 8 8 8 11 11 11 11 19 19 19 19 27 27 27 27 14 14 14 14 16 16 16 16 23 23 23 23 23 23 23 23 24 24 24 24 17 17 17 19 19 19 23 23 23 23 23 23 23 23 24 24 24 24 28 28 28 28 28 28 28 28 29 29 29 29 7 7 7 7 12 22 12 22 12 22 12 22 2 27 2 27 2 27 2 27 22 22 22 22 34 34 34 34 1 27 1 27 1 27 1 27 27 27 27 27 23 24 25 26 1 1 1 1 33 33 33 33 17 17 17 17 28 29 30 31 17 17 17 17 35 35 35 35 1 22 1 22 1 22 1 22 22 22 22 22 19 20 21 7 7 7 1 12 1 12 1 12 1 12 12 12 12 12 1 2 1 2 1 2 1 2 2 2 2 2 -179.7108 -69.8692 41.5202 83.027 101.9724 9.743 -117.194 150.5765 -2.6238 -94.8533 -160.4844 107.2861 0.8972 -90.3433 107.5639 16.3234 -135.9653 132.7942 -86.669 -177.9095 -177.457 74.2069 -73.4338 13.7042 10.6843 -93.8476 116.1643 167.1665 75.559 176.7527 -179.2344 -78.0407 -28.4332 72.7605 -77.8573 23.3364 -117.3768 73.7534 178.758 -26.8454 73.0974 33.9063 -80.9218 170.7443 -133.4203 -178.5323 -11.9441 85.5489 6.725 -164.9529 -29.1001 88.9058 -107.0288 80.6396 174.5569 -25.8517 173.958 136.8815 20.4824 -87.932 167.3012 66.5822 -88.7246 -9.8471 -107.6122 151.228 -1.2032 49.4223 80.4036 -179.8297 -177.8844 -78.1177 -25.7692 73.9975 -76.4004 23.3663 -108.2657 74.6123 172.9992 -26.8327 52.6901 -68.6152 -178.3629 54.4823 175.8246 -72.9863 -86.2342 173.5247 74.8023 -25.4388 -23.8467 -124.0878 179.0164 78.7753 62.7118 24.5001 174.4948 -72.5204 -88.8186 172.7245 73.345 -25.1118 -23.2032 -121.66 177.4907 79.0339 60.6115 24.5618 174.8277 -72.7822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00251 0.00304 0.00478 0.00540 0.00688 0.00727 0.00785 0.00796 0.00852 0.00988 0.01063 0.01129 0.01292 0.01441 0.01599 0.01677 0.01796 0.02039 0.02303 0.02598 0.02787 0.02952 0.03009 0.03426 0.03623 0.03820 0.03930 0.04180 0.04341 0.04392 0.04547 0.04808 0.05023 0.05224 0.05558 0.05651 0.05944 0.06162 0.06246 0.06480 0.06545 0.07102 0.07283 0.07458 0.07513 0.07800 0.07890 0.08021 0.08203 0.08555 0.08683 0.08774 0.09418 0.09709 0.09983 0.10407 0.11005 0.11158 0.11633 0.11747 0.11957 0.12379 0.12527 0.12786 0.13021 0.13568 0.13869 0.13984 0.14441 0.15266 0.15273 0.16232 0.16373 0.16915 0.19077 0.20500 0.21078 0.21386 0.22692 0.23075 0.23463 0.23955 0.24368 0.25414 0.26306 0.26418 0.26656 0.26797 0.26818 0.26894 0.27003 0.27116 0.27884 0.29913 0.32788 0.39712 0.42764 0.98861 1.05593 Angle between quadratic step and forces= 59.88 degrees. 1 2 0.00039032 0.00000019 0.00000013 0.00000005 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 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 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 4.05827 4.16443 4.25963 5.09265 4.91333 4.23524 4.00144 4.61949 4.54790 4.66636 4.81689 2.55375 5.42733 4.01335 4.62281 4.32828 4.33834 4.91743 2.55238 2.55232 4.34550 3.99932 4.60544 4.52496 4.70998 4.59301 2.54790 4.59416 4.06015 4.04302 4.93699 4.35909 4.07510 4.03680 4.95980 4.37240 4.06712 4.02765 1.86092 1.82372 1.56211 1.69575 1.80426 2.77490 1.55854 1.48193 2.62358 1.31084 1.80275 1.60247 1.69175 2.68125 1.87416 1.77866 1.79080 2.55765 1.32121 1.44031 2.15584 1.71348 2.93606 1.38007 1.43225 1.45215 1.61497 1.81392 1.84776 2.73826 1.64898 1.68293 1.65588 1.66738 1.75032 1.75272 1.62541 1.64421 2.73308 1.74444 1.79629 1.79689 2.69230 1.42714 1.42656 1.95525 1.70100 2.65919 1.69952 1.65516 1.69646 1.78844 1.89977 1.57345 1.31100 2.60906 1.57265 1.69079 1.41113 2.62447 1.72990 1.78401 1.83853 1.88817 1.74552 1.73704 1.57981 1.66998 1.30210 2.61590 1.60719 1.67549 1.41379 2.62951 1.73454 1.76348 1.83759 1.88615 1.71698 1.76510 1.56369 1.67069 -3.13654 -1.21945 0.72466 1.44909 1.77975 0.17005 -2.04542 2.62806 -0.04579 -1.65550 -2.80098 1.87250 0.01566 -1.57679 1.87734 0.28490 -2.37304 2.31770 -1.51266 -3.10511 -3.09721 1.29516 -1.28166 0.23918 0.18648 -1.63795 2.02745 2.91761 1.31875 3.08492 -3.12823 -1.36207 -0.49625 1.26991 -1.35887 0.40730 -2.04861 1.28724 3.11992 -0.46854 1.27579 0.59178 -1.41235 2.98005 -2.32862 -3.11598 -0.20846 1.49311 0.11737 -2.87897 -0.50789 1.55170 -1.86800 1.40743 3.04659 -0.45120 3.03614 2.38903 0.35749 -1.53470 2.91996 1.16208 -1.54854 -0.17186 -1.87819 2.63943 -0.02100 0.86258 1.40331 -3.13862 -3.10467 -1.36341 -0.44976 1.29150 -1.33344 0.40782 -1.88959 1.30223 3.01941 -0.46832 0.91962 -1.19756 -3.11302 0.95090 3.06872 -1.27385 -1.50507 3.02858 1.30555 -0.44399 -0.41620 -2.16574 3.12442 1.37489 1.09453 0.42761 3.04551 -1.26572 -1.55018 3.01461 1.28011 -0.43828 -0.40497 -2.12337 3.09780 1.37940 1.05787 0.42868 3.05132 -1.27029 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00002 -0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00003 0.00000 0.00002 0.00001 -0.00005 -0.00002 0.00003 0.00001 0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00012 -0.00002 -0.00015 0.00010 -0.00010 -0.00004 -0.00012 -0.00006 0.00001 0.00019 0.00019 -0.00010 -0.00026 0.00003 0.00031 0.00013 -0.00044 -0.00001 -0.00041 0.00027 -0.00011 0.00044 0.00010 -0.00001 -0.00025 0.00023 -0.00020 -0.00008 0.00015 -0.00013 -0.00007 0.00014 0.00017 -0.00003 0.00017 0.00026 0.00022 0.00018 0.00019 -0.00034 -0.00035 -0.00010 -0.00024 -0.00012 -0.00041 0.00009 0.00014 0.00017 -0.00082 0.00026 0.00025 0.00007 0.00017 -0.00008 0.00013 -0.00023 -0.00014 0.00010 -0.00007 -0.00008 0.00031 -0.00007 -0.00001 -0.00012 -0.00006 0.00020 -0.00001 0.00006 -0.00023 -0.00036 0.00045 -0.00006 -0.00071 0.00086 -0.00018 0.00026 -0.00012 0.00033 0.00066 0.00008 -0.00010 -0.00043 -0.00022 -0.00042 -0.00026 0.00036 0.00018 0.00038 0.00021 0.00023 0.00006 0.00020 0.00003 0.00029 0.00004 0.00038 0.00013 0.00047 0.00021 0.00027 0.00002 -0.00013 -0.00023 0.00021 -0.00093 0.00068 0.00042 0.00058 0.00028 -0.00043 0.00025 -0.00021 0.00048 -0.00040 0.00029 -0.00017 0.00051 0.00056 -0.00024 -0.00024 -0.00047 0.00029 0.00054 0.00019 0.00024 0.00018 0.00007 0.00020 0.00016 0.00075 0.00046 0.00089 0.00053 0.00011 -0.00018 0.00002 0.00008 -0.00007 -0.00072 0.00057 0.00071 0.00025 -0.00001 -0.00004 0.00009 -0.00068 -0.00092 0.00034 -0.00050 0.00002 -0.00002 0.00021 0.00017 -0.00101 -0.00104 -0.00014 -0.00018 0.00004 -0.00012 0.00006 0.00023 0.00115 -0.00007 -0.00002 -0.00121 -0.00001 0.00019 -0.00015 -0.00006 0.00004 0.00012 -0.00077 -0.00068 -0.00001 0.00007 -0.00046 -0.00019 -0.00023 -0.00014 0.00024 -0.00013 -0.00017 -0.00054 0.00032 -0.00005 -0.00001 -0.00038 0.00122 0.00057 -0.00016 -0.00028 4.05820 4.16422 4.25974 5.09300 4.91368 4.23488 4.00142 4.61922 4.54845 4.66644 4.81711 2.55373 5.42667 4.01333 4.62270 4.32828 4.33871 4.91733 2.55233 2.55229 4.34520 3.99935 4.60538 4.52487 4.71060 4.59400 2.54788 4.59338 4.05996 4.04312 4.93657 4.35887 4.07514 4.03681 4.95862 4.37244 4.06720 4.02760 1.86102 1.82384 1.56209 1.69560 1.80435 2.77480 1.55850 1.48181 2.62352 1.31085 1.80294 1.60265 1.69164 2.68099 1.87419 1.77897 1.79093 2.55721 1.32120 1.43990 2.15611 1.71337 2.93650 1.38018 1.43224 1.45190 1.61520 1.81372 1.84768 2.73841 1.64885 1.68286 1.65603 1.66756 1.75028 1.75289 1.62567 1.64442 2.73326 1.74463 1.79595 1.79655 2.69220 1.42689 1.42644 1.95484 1.70109 2.65933 1.69969 1.65434 1.69672 1.78869 1.89984 1.57362 1.31092 2.60919 1.57242 1.69065 1.41123 2.62441 1.72982 1.78432 1.83846 1.88816 1.74541 1.73698 1.58001 1.66997 1.30216 2.61567 1.60683 1.67594 1.41373 2.62880 1.73539 1.76331 1.83786 1.88602 1.71731 1.76576 1.56377 1.67058 -3.13697 -1.21966 0.72424 1.44884 1.78011 0.17023 -2.04504 2.62826 -0.04557 -1.65544 -2.80078 1.87253 0.01595 -1.57675 1.87772 0.28502 -2.37258 2.31791 -1.51239 -3.10509 -3.09734 1.29493 -1.28146 0.23826 0.18716 -1.63753 2.02803 2.91789 1.31832 3.08517 -3.12844 -1.36159 -0.49665 1.27020 -1.35904 0.40781 -2.04805 1.28700 3.11968 -0.46901 1.27608 0.59232 -1.41216 2.98029 -2.32844 -3.11591 -0.20827 1.49327 0.11813 -2.87851 -0.50700 1.55223 -1.86789 1.40725 3.04661 -0.45112 3.03607 2.38831 0.35806 -1.53400 2.92020 1.16207 -1.54858 -0.17177 -1.87886 2.63851 -0.02066 0.86208 1.40333 -3.13864 -3.10446 -1.36324 -0.45076 1.29046 -1.33358 0.40764 -1.88955 1.30211 3.01947 -0.46809 0.92077 -1.19764 -3.11305 0.94968 3.06871 -1.27366 -1.50522 3.02852 1.30558 -0.44387 -0.41697 -2.16642 3.12441 1.37496 1.09407 0.42742 3.04528 -1.26586 -1.54994 3.01448 1.27994 -0.43882 -0.40465 -2.12342 3.09778 1.37902 1.05909 0.42925 3.05116 -1.27057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000011 0.001785 0.000390 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.233980e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 1 2 2 2 2 2 4 6 7 7 7 7 7 9 9 11 12 12 12 12 12 14 16 17 17 17 22 22 22 22 27 27 27 27 3 8 13 23 28 4 5 6 28 29 22 34 8 10 11 18 19 27 32 33 14 15 16 23 24 17 35 19 20 21 23 24 25 26 28 29 30 31 2.1475 2.2037 2.2541 2.6949 2.6 2.2412 2.1175 2.4445 2.4066 2.4693 2.549 1.3514 2.872 2.1238 2.4463 2.2904 2.2958 2.6022 1.3507 1.3506 2.2995 2.1163 2.4371 2.3945 2.4924 2.4305 1.3483 2.4311 2.1485 2.1395 2.6125 2.3067 2.1564 2.1362 2.6246 2.3138 2.1522 2.1313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 3 8 8 8 13 13 23 4 4 4 4 5 5 5 6 6 28 2 2 8 8 8 8 10 10 10 11 11 18 1 27 7 14 14 14 14 15 15 15 16 16 23 12 12 14 14 14 19 19 20 7 4 4 4 4 23 23 23 24 24 25 1 1 12 12 9 9 9 9 28 28 28 29 29 30 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 4 6 7 7 7 7 7 7 7 7 7 7 8 9 11 12 12 12 12 12 12 12 12 12 12 14 16 17 17 17 17 17 17 19 22 22 22 22 22 22 22 22 22 22 23 23 23 24 27 27 27 27 27 27 27 27 27 27 28 28 28 29 8 13 23 28 13 23 28 23 28 28 5 6 28 29 6 28 29 28 29 29 22 34 10 11 18 19 11 18 19 18 19 19 7 32 33 15 16 23 24 16 23 24 23 24 24 17 35 19 20 21 20 21 21 17 23 24 25 26 24 25 26 25 26 26 12 22 22 22 28 29 30 31 29 30 31 30 31 31 2 27 27 27 106.623 104.4912 89.5024 97.1591 103.3763 158.9898 89.2976 84.9081 150.32 75.1059 103.29 91.8147 96.9299 153.6244 107.3814 101.9095 102.605 146.5426 75.6997 82.5238 123.5204 98.1753 168.2236 79.0724 82.062 83.2021 92.5308 103.9302 105.869 156.8909 94.4793 96.4249 94.8752 95.5339 100.2858 100.4234 93.1289 94.2061 156.5938 99.9492 102.92 102.9544 154.2577 81.769 81.736 112.0275 97.4603 152.3603 97.3756 94.8337 97.1998 102.47 108.8489 90.1519 75.1146 149.4879 90.1059 96.8753 80.852 150.3713 99.1158 102.216 105.3401 108.184 100.0112 99.5251 90.5165 95.6831 74.6047 149.8802 92.0851 95.9986 81.0042 150.6599 99.3817 101.0401 105.2863 108.0682 98.3758 101.133 89.5926 95.7232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 13 23 28 3 3 8 8 13 13 28 28 3 3 8 8 13 13 23 23 5 6 28 29 4 5 28 29 4 4 5 5 6 6 29 29 4 5 6 28 2 2 2 2 10 11 18 19 8 10 18 19 8 10 11 18 32 32 32 32 15 16 23 24 14 15 23 24 14 14 15 15 16 16 24 24 14 15 16 23 12 12 12 14 20 21 4 4 24 24 25 25 26 26 4 23 25 26 9 9 29 29 30 30 31 31 9 28 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 17 17 17 22 22 22 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 27 27 8 8 8 8 23 23 23 23 23 23 23 23 28 28 28 28 28 28 28 28 4 4 4 4 6 6 6 6 28 28 28 28 28 28 28 28 29 29 29 29 22 22 22 22 8 8 8 8 11 11 11 11 19 19 19 19 27 27 27 27 14 14 14 14 16 16 16 16 23 23 23 23 23 23 23 23 24 24 24 24 17 17 17 19 19 19 23 23 23 23 23 23 23 23 24 24 24 24 28 28 28 28 28 28 28 28 29 29 29 7 7 7 7 12 22 12 22 12 22 12 22 2 27 2 27 2 27 2 27 22 22 22 22 34 34 34 34 1 27 1 27 1 27 1 27 27 27 27 27 23 24 25 26 1 1 1 1 33 33 33 33 17 17 17 17 28 29 30 31 17 17 17 17 35 35 35 35 1 22 1 22 1 22 1 22 22 22 22 22 19 20 21 7 7 7 1 12 1 12 1 12 1 12 12 12 12 12 1 2 1 2 1 2 1 2 2 2 2 -179.7108 -69.8692 41.5202 83.027 101.9724 9.743 -117.194 150.5765 -2.6238 -94.8533 -160.4844 107.2861 0.8972 -90.3433 107.5639 16.3234 -135.9653 132.7942 -86.669 -177.9095 -177.457 74.2069 -73.4338 13.7042 10.6843 -93.8476 116.1643 167.1665 75.559 176.7527 -179.2344 -78.0407 -28.4332 72.7605 -77.8573 23.3364 -117.3768 73.7534 178.758 -26.8454 73.0974 33.9063 -80.9218 170.7443 -133.4203 -178.5323 -11.9441 85.5489 6.725 -164.9529 -29.1001 88.9058 -107.0288 80.6396 174.5569 -25.8517 173.958 136.8815 20.4824 -87.932 167.3012 66.5822 -88.7246 -9.8471 -107.6122 151.228 -1.2032 49.4223 80.4036 -179.8297 -177.8844 -78.1177 -25.7692 73.9975 -76.4004 23.3663 -108.2657 74.6123 172.9992 -26.8327 52.6901 -68.6152 -178.3629 54.4823 175.8246 -72.9863 -86.2342 173.5247 74.8023 -25.4388 -23.8467 -124.0878 179.0164 78.7753 62.7118 24.5001 174.4948 -72.5204 -88.8186 172.7245 73.345 -25.1118 -23.2032 -121.66 177.4907 79.0339 60.6115 24.5618 174.8277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 3.791441 0.000000 2.147544 3.228131 0.000000 4.248526 2.241192 3.533056 0.000000 5.652527 2.117470 5.345087 3.418843 0.000000 5.061131 2.444528 3.437472 3.368330 3.681303 0.000000 3.765723 6.537229 5.794601 7.452478 7.715850 8.236487 0.000000 2.203723 4.715775 3.489424 5.954567 6.305368 5.808846 2.872020 0.000000 4.297857 5.266650 5.948595 6.644536 5.789977 7.272098 2.725179 3.463514 0.000000 5.720180 8.224914 7.818369 9.043125 9.088156 10.143303 2.123773 4.970028 3.581903 0.000000 5.279410 7.531216 6.886214 8.950952 8.565251 8.889283 2.446285 3.401337 3.411009 3.309613 0.000000 3.903817 6.350260 4.672961 5.238439 7.996967 7.508821 6.091317 5.882158 7.214383 7.326546 8.272105 0.000000 2.254102 5.902012 3.480740 5.807669 7.806364 6.867004 4.182706 3.497963 5.812385 5.893759 5.907578 2.915206 0.000000 4.411823 7.256124 5.981786 6.575909 8.661864 8.876850 4.960402 5.863905 6.411414 5.629206 7.342616 2.299541 3.369530 0.000000 5.776629 7.431770 6.297887 5.809789 8.783751 8.601951 7.879313 7.848875 8.728144 8.841477 10.175315 2.116348 5.031475 3.395256 0.000000 5.356262 8.344140 5.953768 7.358875 10.175333 9.113422 7.091209 6.934340 8.841898 8.257168 9.056395 2.437092 3.438772 3.440799 3.492937 0.000000 4.130872 7.664120 6.004566 7.636468 9.201501 9.166717 3.348199 4.685554 5.623452 4.096245 5.466172 3.922714 2.802633 2.430519 5.610304 4.221765 0.000000 2.782980 5.454300 4.886768 5.780326 6.682290 7.385151 2.290427 3.417257 3.252350 3.478297 4.640825 4.209135 3.293827 3.176563 5.783977 5.758751 2.770822 0.000000 4.124505 7.676559 5.921457 8.285342 9.241509 8.950405 2.295752 3.458047 4.942163 3.528069 3.483105 5.706806 3.338400 4.720904 7.665412 5.890508 2.431122 3.419552 0.000000 5.363012 9.057098 6.778761 8.803484 10.807866 10.172134 5.186563 5.982680 7.617468 5.948922 6.908949 4.302095 3.306362 3.444470 5.876188 3.295521 2.148538 4.803074 3.440327 0.000000 5.890863 9.081715 7.917971 9.102420 10.314665 10.867218 3.902966 6.169297 6.035099 3.425288 5.915696 5.498871 4.915367 3.370628 6.728090 5.845291 2.139476 3.667881 3.568465 3.487657 0.000000 4.051922 4.222543 3.163383 2.548991 5.883510 4.641580 7.602925 6.139018 7.705021 9.278917 9.321741 3.559748 4.607237 5.545966 4.149700 5.263359 6.763370 5.832504 7.728005 7.361573 8.502157 0.000000 2.694913 4.102356 3.431322 3.146637 5.619801 5.652960 5.442331 4.817361 5.664823 6.868587 7.485636 2.394505 3.356374 3.439368 3.532523 4.710205 4.691451 3.391666 5.893049 5.859097 6.159160 2.612541 0.000000 4.040085 5.879538 3.556065 4.685038 7.781179 6.203425 7.272002 6.021944 8.174407 8.937891 9.033642 2.492415 3.384884 4.692503 3.613314 3.226811 5.647440 5.715627 6.720900 5.638876 7.572557 2.306731 3.198459 0.000000 5.229863 4.608564 3.484698 3.341849 6.239184 3.826548 8.988305 6.955036 8.943303 10.858165 10.332272 5.482583 5.925605 7.545630 6.096326 6.700732 8.450261 7.536039 9.012969 8.850748 10.341155 2.156449 4.611940 3.475112 0.000000 5.853324 5.670267 5.278385 3.516287 6.843244 6.246290 9.055690 8.020332 9.073342 10.461861 11.010096 4.129393 6.168273 6.044944 3.545639 5.856982 7.839089 6.999352 9.251707 8.382834 9.304122 2.136182 3.627258 3.534326 3.476879 0.000000 4.035341 3.548336 4.756541 5.528528 4.111903 5.119592 4.489363 3.175013 2.602192 5.979250 4.603337 7.646223 6.118733 7.615938 9.200571 9.343445 7.037046 4.681298 6.171587 8.745834 8.039976 6.957772 5.713772 7.816406 7.623664 8.584377 0.000000 2.600025 2.406644 3.572647 3.480867 3.518367 4.645876 4.356417 3.387632 3.167604 5.879746 5.711640 5.386164 4.693052 5.568172 6.704843 7.416348 5.733795 3.215925 5.806326 7.448943 6.882178 4.779723 3.228109 5.811287 5.965160 6.163229 2.624611 0.000000 4.004160 2.469331 3.557584 4.586590 3.586558 3.015180 6.007668 3.680619 4.747719 7.835461 6.192357 7.584271 6.134924 8.221427 9.103368 9.185754 7.878638 5.828044 7.111111 9.228702 9.320357 5.961727 5.637213 7.015369 6.015929 7.771559 2.313777 3.216061 0.000000 5.263340 5.447119 5.962443 7.487523 6.040264 6.456107 4.786320 3.526934 3.436716 6.158764 3.744030 9.075745 6.996177 8.886591 10.841736 10.411301 7.753424 5.861906 6.233916 9.300643 8.674050 8.644572 7.450965 9.157458 9.113234 10.443416 2.152228 4.622663 3.448602 0.000000 5.806714 4.125504 6.387793 6.068540 3.510035 5.834115 6.067168 5.271389 3.531743 7.096278 6.174847 9.016202 7.953723 8.914269 10.266446 10.974812 8.654019 6.028999 8.028840 10.521866 9.369009 8.043206 6.839448 9.304698 8.694349 9.353255 2.131339 3.640732 3.535031 3.466997 0.000000 5.295767 6.257914 6.861226 7.836086 6.679401 8.067128 3.126238 3.955251 1.350660 3.660875 2.792315 8.386235 6.697233 7.496264 9.985445 9.837790 6.380148 4.348706 5.258925 8.291175 6.637506 8.903306 6.941416 9.277025 10.011456 10.363268 3.045251 4.372667 5.276655 2.986007 3.850678 0.000000 4.753047 6.723402 6.040354 8.299583 7.844023 7.831978 2.998073 2.620534 3.479401 4.410070 1.350631 8.165747 5.668909 7.607927 10.126422 9.009332 5.885538 4.844564 3.886704 7.228892 6.730302 8.738111 7.199051 8.567132 9.513423 10.564179 3.830481 5.233755 5.110597 2.751247 5.607130 2.983704 0.000000 5.467320 2.956601 3.728223 2.872235 4.113837 1.351385 8.912303 6.627221 8.081016 10.787332 9.836083 7.201138 7.050651 8.806703 8.019513 8.826136 9.415859 7.760328 9.514136 10.305282 11.148915 3.938359 5.463610 5.731310 2.857757 5.283795 6.157464 5.165932 4.226613 7.659968 6.794534 9.008000 8.854548 0.000000 4.783958 7.933469 5.200979 7.205791 9.894253 8.479213 6.708262 6.165918 8.515056 8.115565 8.425146 2.934380 2.756571 4.051146 4.459283 1.348291 4.196111 5.671228 5.331706 3.200337 6.102496 5.132705 4.778315 2.944204 6.280375 6.171673 8.789571 7.123325 8.480481 9.679474 10.569412 9.420222 8.246025 8.308997 0.000000 H4Mo7S24(2-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1441.140000000001 AuxInfo=1/1/N:1;17;22;2;7;12;27;6;9;11;16;3;4;5;8;10;13;14;15;18;19;20;21;23;24;25;26;28;29;30;31/rA:35nMoMoS1SS1SMoS1SS1SMoS1SS1SMoS1SS1S1MoSSS1S1MoS3SS1S1HHHH/rB:;s1;s2;s2;s2;;s1;;s7;s7;;s1;s12;s12;s12;s14;s7;s7s17;s17;s17;s4;s12s22;s12s22;s22;s22;s9;s1s2s27;s2s27;s27;s27;s9;s11;s6;s16;/rC:-.1244,-.0151,.7822;-3.499,1.2485,-.3968;-1.2083,1.4899,1.8648;-2.382,3.0718,-1.0682;-5.0059,1.0314,-1.8685;-4.4867,2.4522,1.4877;.972,-3.5108,-.0888;-.7077,-1.9565,1.6466;-1.4338,-3.4978,-1.3689;1.8586,-4.9076,-1.4204;-.1029,-5.2763,1.2197;2.7634,2.2993,-.4606;2.0123,.2346,1.4555;3.6274,.436,-1.4949;3.3299,3.8005,-1.8406;4.619,2.451,1.112;3.6465,-1.4976,-.0223;1.1365,-1.5125,-1.1959;2.5672,-3.0571,1.4987;5.1527,-.7932,1.3383;4.5606,-2.8026,-1.4502;-.3203,3.9784,.1253;.5039,1.818,-1.0906;1.6089,3.593,1.3298;-1.5833,4.9429,1.583;.2158,5.4243,-1.353;-3.3463,-2.2832,-.0889;-1.8688,-.3707,-1.1127;-4.0714,-.5227,1.2258;-3.5996,-3.9387,1.2628;-4.8005,-2.4649,-1.6364;-1.7688,-4.7394,-.956;-.998,-4.5465,1.92;-4.1179,3.7026,1.1315;3.9518,2.0423,2.21;/R:/0/N:7,1,17,27,12,22,2,11,10,18,3,8,13,20,21,9,30,31,16,15,25,26,6,5,19,14,29,23,24,4,28/E:(9,10)(11,12,13)(14,15)(17,18)(21,22)(28,29)/CRV:9.1,10.1,11.1,12.1,13.1,14.1,15.1,17.1,18.1,20.1,21.1,22.1,24.1,31.3 0.0391039 0.0378438 0.0220614 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 942 942 942 942 942 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -10035.5172421119 -10035.5172421115 0.000000000444 -10035.5172421118 -0.000000000371 -10035.5172421 3 -0.0000 9.701249292090e+03 -4.823645282932e+04 1.627570671417e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762020473 LenY= 14761072771 Requested convergence on RMS density matrix=1.00D-08 within 350 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -0.0000 Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10424 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 670000000 NMat= 108 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 2.93D-13 1.00D-09 XBig12= 2.25D+04 3.44D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.93D-13 1.00D-09 XBig12= 2.05D+04 1.42D+01. 105 vectors produced by pass 2 Test12= 2.93D-13 1.00D-09 XBig12= 1.28D+03 1.51D+00. 105 vectors produced by pass 3 Test12= 2.93D-13 1.00D-09 XBig12= 4.35D+01 2.67D-01. 105 vectors produced by pass 4 Test12= 2.93D-13 1.00D-09 XBig12= 9.71D-01 3.68D-02. 105 vectors produced by pass 5 Test12= 2.93D-13 1.00D-09 XBig12= 6.73D-03 2.87D-03. 104 vectors produced by pass 6 Test12= 2.93D-13 1.00D-09 XBig12= 4.82D-05 1.99D-04. 73 vectors produced by pass 7 Test12= 2.93D-13 1.00D-09 XBig12= 1.32D-07 8.26D-06. 9 vectors produced by pass 8 Test12= 2.93D-13 1.00D-09 XBig12= 4.21D-10 5.50D-07. 3 vectors produced by pass 9 Test12= 2.93D-13 1.00D-09 XBig12= 1.18D-12 2.25D-08. 1 vectors produced by pass 10 Test12= 2.93D-13 1.00D-09 XBig12= 3.70D-15 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.14D-13 Solved reduced A of dimension 820 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 839.90 Bohr**3. 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0.620973e+01 0.793073 1.826118 3 0.528111e+01 0.722725 1.664136 4 0.450132e+01 0.653340 1.504372 5 0.433878e+01 0.637367 1.467593 6 0.400515e+01 0.602619 1.387582 7 0.387533e+01 0.588308 1.354630 8 0.379874e+01 0.579640 1.334670 9 0.350668e+01 0.544896 1.254669 10 0.326115e+01 0.513370 1.182079 11 0.315819e+01 0.499439 1.150000 12 0.309026e+01 0.489995 1.128256 13 0.302617e+01 0.480893 1.107298 14 0.295241e+01 0.470177 1.082622 15 0.285562e+01 0.455701 1.049290 16 0.280488e+01 0.447914 1.031360 17 0.264071e+01 0.421721 0.971048 18 0.260827e+01 0.416353 0.958687 19 0.253853e+01 0.404582 0.931584 20 0.247597e+01 0.393745 0.906631 21 0.245818e+01 0.390614 0.899422 22 0.243242e+01 0.386039 0.888888 23 0.242332e+01 0.384411 0.885139 24 0.236622e+01 0.374055 0.861293 25 0.231062e+01 0.363729 0.837518 26 0.229865e+01 0.361472 0.832321 27 0.226394e+01 0.354864 0.817105 28 0.221377e+01 0.345132 0.794697 29 0.216968e+01 0.336396 0.774581 30 0.215133e+01 0.332706 0.766085 31 0.212094e+01 0.326528 0.751858 32 0.209271e+01 0.320708 0.738458 33 0.205351e+01 0.312497 0.719550 34 0.202382e+01 0.306171 0.704985 35 0.202018e+01 0.305390 0.703186 36 0.199168e+01 0.299219 0.688976 37 0.190667e+01 0.280276 0.645359 38 0.189176e+01 0.276865 0.637506 39 0.186098e+01 0.269743 0.621105 40 0.181792e+01 0.259575 0.597693 41 0.177406e+01 0.248968 0.573270 42 0.175621e+01 0.244577 0.563160 43 0.174257e+01 0.241191 0.555362 44 0.172946e+01 0.237912 0.547812 45 0.170311e+01 0.231243 0.532456 46 0.166200e+01 0.220632 0.508023 47 0.164339e+01 0.215740 0.496759 48 0.164047e+01 0.214969 0.494984 49 0.163006e+01 0.212202 0.488614 50 0.162029e+01 0.209593 0.482606 51 0.156319e+01 0.194011 0.446726 52 0.155206e+01 0.190908 0.439581 53 0.153610e+01 0.186418 0.429244 54 0.150739e+01 0.178226 0.410381 55 0.148218e+01 0.170901 0.393514 56 0.147813e+01 0.169712 0.390777 57 0.145477e+01 0.162793 0.374846 58 0.141188e+01 0.149798 0.344922 59 0.138184e+01 0.140457 0.323415 60 0.137761e+01 0.139127 0.320352 61 0.135568e+01 0.132157 0.304302 62 0.134784e+01 0.129639 0.298505 63 0.132804e+01 0.123210 0.283701 64 0.131429e+01 0.118691 0.273297 65 0.129675e+01 0.112858 0.259865 66 0.128710e+01 0.109612 0.252390 67 0.126436e+01 0.101871 0.234567 68 0.125527e+01 0.098737 0.227350 69 0.125204e+01 0.097619 0.224776 70 0.124720e+01 0.095936 0.220900 71 0.123759e+01 0.092575 0.213162 72 0.123545e+01 0.091824 0.211433 73 0.119490e+01 0.077333 0.178065 74 0.118639e+01 0.074228 0.170916 75 0.118517e+01 0.073779 0.169883 76 0.117856e+01 0.071350 0.164289 77 0.116807e+01 0.067469 0.155353 78 0.115911e+01 0.064126 0.147656 79 0.114743e+01 0.059728 0.137528 80 0.112201e+01 0.049995 0.115118 81 0.110002e+01 0.041402 0.095332 82 0.109772e+01 0.040490 0.093232 83 0.109756e+01 0.040429 0.093091 84 0.109340e+01 0.038778 0.089290 85 0.109285e+01 0.038562 0.088793 86 0.108966e+01 0.037290 0.085864 87 0.108439e+01 0.035187 0.081022 88 0.108364e+01 0.034885 0.080326 89 0.108123e+01 0.033917 0.078097 90 0.107817e+01 0.032687 0.075264 91 0.107591e+01 0.031775 0.073164 0.100000e+01 0.000000 0.000000 0.218529e+10 9.339509 21.505014 0.151895e+09 8.181544 18.838702 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4727 -0.3414 -0.1576 1.5200 -611.6348 -605.6336 -512.1314 -0.2944 3.5040 -0.1293 -35.1682 -29.1671 64.3352 -0.2944 3.5040 -0.1293 48.4202 -26.4780 2.8094 -12.9904 47.3345 0.4068 24.1822 1.1457 -15.2489 7.4168 -27902.2998 -27134.3097 -4809.2589 -107.0711 -49.9575 -58.2936 136.3051 42.7402 -40.0030 -9023.2703 -5256.4888 -5128.6389 -98.7732 104.0334 40.4440 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 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