Gaussian 16 GINC-O0023 RABBANI15 Checking optimization ES64L-G16RevA.03 14-Dec-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 36 36 142 143 1004 (5D, 7F) def2TZVP 102 102 C1[X(CH7Mo6O21Pt)] C1[X(CH7Mo6O21Pt)] UM06L def2TZVP FOpt #p opt freq m06l/Def2TZVP scf=(xqc,intrep,maxconventionalcycle=350) 1118.7161000000003 -2 2 AuxInfo=1/1/N:31,32;2;3;6;21;4;5;10;15;7;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1/CRV:;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;/rA:36nPtMoMoMoMoMoO3O1O1OOOO1OOO1O1O1HHMoOO1O1O1OOO1O1HC5O3HHHH/rB:;;s1;;;s1s6;s2;s3;s5;s3s5;s2s6;s5;s5;s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4s6;s2s3;s5;s3;s7;s1;s1s31;s31;s31;s32;s31;/rC:-.835,-.301,1.329;-3.776,.364,-.818;-1.281,2.686,-.136;1.425,-1.649,.602;2.235,1.957,.25;-1.639,-2.364,-.831;-1.201,-.123,-.755;-5.426,.514,-.416;-1.018,2.876,-1.8;1.533,.184,-.918;.194,1.879,.678;-3.349,-1.384,-.399;2.079,3.149,-.944;3.954,1.18,-.253;2.196,.017,1.543;-3.655,.621,-2.492;-1.972,-2.845,-2.429;-1.97,-3.686,.194;1.697,.124,-1.868;1.768,.189,2.39;4.153,-.509,-1.049;3.221,-1.873,-.206;1.468,-2.815,1.807;3.723,-.436,-2.71;5.811,-.907,-.972;.267,-2.345,-.782;-2.952,1.815,.147;2.667,2.78,1.674;-1.457,4.247,.521;-.308,.058,-1.12;-1.401,-1.676,2.717;-.751,-.696,3.318;-.681,-2.378,3.082;-2.273,-1.453,3.296;-.436,-.373,4.165;-1.928,-2.47,2.23;/R:/0/N:31,3,2,21,5,6,4,9,29,8,16,24,25,10,13,28,17,18,15,23,32,27,11,14,12,22,26,7,1/E:(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:1.5,8.1,9.1,10.1,11.1,12.1,13.1,15.1,16.1,17.1,18.1,20.1,21.3,28.3 g16 /usr/local/gaussian/g16a03/g16/l1.exe "/tmp/slurmtmp.34530970/Gau-17818.inp" -scrdir="/tmp/slurmtmp.34530970/" nprocshared=28 mem=110gb chk=01.chk #p opt freq m06l/Def2TZVP scf=(xqc,intrep,maxconventionalcycle=350) 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=44,7=101,11=2,25=1,30=1,71=1,74=-53/1,2,3 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=44,7=101,11=2,25=1,30=1,71=1,74=-53/1,2,3 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 36 195 98 98 98 98 98 16 16 16 16 16 16 16 16 16 16 16 16 1 1 98 16 16 16 16 16 16 16 16 1 12 16 1 1 1 1 194.9648000 97.9055000 97.9055000 97.9055000 97.9055000 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 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 -0.0000000 (Enter /usr/local/gaussian/g16a03/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 6 6 6 6 7 10 14 15 21 21 21 31 31 31 31 32 4 6 7 31 32 8 12 16 27 9 11 27 29 15 22 23 26 10 11 13 14 28 12 17 18 26 30 19 21 20 22 24 25 32 33 34 36 35 2.7301 3.0932 2.1234 2.0341 2.0296 1.7049 1.8475 1.6979 1.9276 1.6953 1.868 1.9055 1.7027 2.0629 1.9821 1.6773 1.9341 2.2362 2.0869 1.6944 1.9524 1.7005 2.0177 1.7017 1.7052 1.9067 0.9815 0.9659 1.8777 0.9645 1.8547 1.7173 1.7068 1.3206 1.0698 1.0702 1.0702 0.9597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 6 6 6 7 8 8 8 12 12 16 9 9 9 11 11 27 1 1 1 1 15 15 15 22 22 23 10 10 10 10 11 11 11 13 13 14 1 1 1 1 12 12 12 17 17 18 1 5 3 2 5 4 14 14 14 22 22 24 4 4 2 1 1 1 32 32 33 33 34 1 31 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 10 11 12 14 15 21 21 21 21 21 21 22 26 27 31 31 31 31 31 31 31 31 32 32 6 7 31 32 7 31 32 31 12 16 27 16 27 27 11 27 29 27 29 29 15 22 23 26 22 23 26 23 26 26 11 13 14 28 13 14 28 14 28 28 12 17 18 26 17 18 26 18 26 26 30 19 5 6 21 20 22 24 25 24 25 25 21 6 3 33 34 36 33 34 34 36 36 35 35 72.5367 85.568 94.49 97.5049 47.6042 87.3253 124.4228 132.7204 104.6816 106.7456 103.2643 110.5074 119.991 110.4365 110.7093 109.4533 106.9782 115.4831 108.0307 105.7296 77.8283 156.129 99.9713 82.6807 86.4777 102.9514 147.2251 101.0152 102.1306 106.2163 76.73 99.2542 79.9965 154.2716 94.6332 154.0391 95.4401 100.3403 105.8438 100.6424 75.3354 153.5236 98.4974 73.476 99.9331 94.7806 146.8073 107.8988 102.8594 100.7376 102.921 120.6411 131.8161 127.362 124.0906 112.2577 114.556 110.1965 107.0714 110.1856 107.2261 107.2639 123.8842 128.3503 130.1354 119.2831 117.0675 109.149 90.0241 90.0114 120.035 89.9903 89.9745 144.393 144.3867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A76 A77 A78 A79 7 32 7 32 1 31 1 31 32 36 32 36 4 33 4 33 -1 -1 -2 -2 183.0729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0145 189.402 179.9921 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 6 6 6 6 7 7 7 7 31 31 31 31 32 32 32 32 4 4 4 4 7 7 7 7 31 31 31 31 32 32 32 32 4 6 31 30 4 4 4 6 6 6 7 7 7 4 6 8 16 27 8 12 16 9 27 29 9 11 29 1 22 23 26 1 15 23 26 1 15 22 23 11 13 14 28 10 13 14 28 10 11 13 28 1 17 18 26 1 12 17 18 5 5 5 14 24 25 33 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 14 14 14 21 21 21 31 31 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 32 31 31 31 31 31 31 31 31 31 32 32 12 12 12 27 27 27 11 11 11 27 27 27 15 15 15 15 22 22 22 22 26 26 26 26 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 26 26 26 26 21 21 21 22 22 22 32 32 15 22 23 26 15 22 23 26 15 22 23 26 15 22 23 26 12 17 18 26 12 17 18 26 12 17 18 26 12 17 18 26 30 30 30 35 33 34 36 33 34 36 33 34 36 35 35 6 6 6 3 3 3 5 5 5 2 2 2 20 20 20 20 21 21 21 21 6 6 6 6 19 19 19 19 3 3 3 3 21 21 21 21 2 2 2 2 4 4 4 4 22 24 25 4 4 4 35 35 162.8572 112.8511 -95.9054 9.3602 116.0585 66.0523 -142.7042 -37.4385 -111.3736 -161.3797 -10.1362 95.1294 -73.3435 -123.3496 27.8939 133.1595 -178.3231 -95.5302 88.9252 -9.8275 -78.0973 4.6956 -170.849 90.3983 86.1188 168.9118 -6.6328 -105.3856 94.5201 177.313 1.7684 -96.9843 -40.0531 -110.3705 -132.0764 54.7536 17.6515 176.2446 -83.5653 89.8923 -111.5145 -11.3245 105.7607 -95.6462 4.5439 92.3138 166.2527 171.1121 56.53 -73.7329 -159.1954 84.911 -45.3831 31.7214 156.7931 -85.1097 39.6096 -86.1083 154.5208 47.6521 -150.4443 -49.9422 102.4991 -0.6967 -49.3138 -151.8338 98.7248 -18.7194 -72.4073 -174.9848 79.5863 125.1773 32.5603 -66.4104 -160.1914 -91.5868 6.8463 -118.4512 113.2778 -9.68 16.846 -107.3698 144.1688 70.3206 -82.9975 167.8703 49.8783 17.0406 37.6773 169.9105 -78.7342 -48.4308 76.4804 -167.1757 37.1074 -87.8096 155.7651 -58.8142 61.2208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 1156 A 1004 A 1661 1156 5067.4260303066 36 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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 60 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00079 0.00118 0.00234 0.00471 0.00483 0.00570 0.00616 0.00779 0.00878 0.00961 0.01320 0.01784 0.02010 0.02053 0.02314 0.02512 0.02842 0.03398 0.04373 0.04614 0.04852 0.05322 0.05764 0.06301 0.06506 0.07100 0.07595 0.07900 0.08550 0.08952 0.09194 0.09839 0.10025 0.10821 0.11274 0.11647 0.11883 0.12865 0.13020 0.13574 0.13926 0.14173 0.14183 0.14605 0.14975 0.15162 0.15262 0.15488 0.15701 0.16073 0.16543 0.16701 0.17277 0.17511 0.18004 0.18498 0.18581 0.18783 0.19263 0.19527 0.19930 0.20279 0.20693 0.20926 0.21154 0.21723 0.22340 0.22504 0.22888 0.23702 0.24608 0.25006 0.25309 0.26996 0.28069 0.29414 0.31037 0.34505 0.35658 0.37216 0.37553 0.38725 0.41600 0.44209 0.44907 0.45381 0.45462 0.45709 0.45902 0.46283 0.46609 0.47198 0.48619 0.50070 0.52592 0.53989 0.54457 0.54995 0.85414 0.97585 1.38515 -2.48079602e-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 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 4.96677 5.42695 3.88576 5.59447 4.03289 3.22407 3.52605 3.21370 3.66277 3.22523 3.44725 3.57655 3.24172 3.91844 3.76762 3.23638 3.64917 4.22810 3.83284 3.20473 3.71966 3.21355 3.83094 3.22217 3.23062 3.62799 1.85961 1.82671 3.51955 1.82659 3.49408 3.24739 3.23190 2.71595 2.06303 2.06350 2.05289 1.86721 1.34949 1.50031 1.74999 1.56403 0.91961 1.66899 2.05363 2.54583 1.78233 1.85180 1.75276 1.93499 2.17015 1.92831 1.89563 1.85526 1.87141 2.01525 1.91091 1.90956 1.50763 2.92380 1.58622 1.41382 1.54517 1.74769 2.57369 1.76683 1.70067 1.91773 1.37731 1.70491 1.41196 2.71759 1.68721 2.72553 1.65777 1.71872 1.85723 1.71473 1.29622 2.64253 1.74109 1.30626 1.72298 1.67425 2.56090 1.89546 1.78838 1.76603 1.85074 2.12498 2.86555 2.18966 2.19552 1.92948 1.93261 1.93608 1.88754 1.93105 1.89040 1.88438 2.17752 2.21061 2.59746 1.44050 2.63747 1.54883 1.93984 1.90476 1.93191 1.90420 1.91039 1.70824 1.86531 3.06434 3.84404 3.29607 4.22292 2.65780 1.50361 -1.87830 0.04137 1.73921 0.58502 -2.79689 -0.87721 -1.99319 3.13581 -0.24610 1.67357 -1.55686 -2.71105 0.19022 2.10990 -2.96571 -1.58373 1.68622 -0.04259 -1.31413 0.06784 -2.94539 1.60899 1.58456 2.96653 -0.04670 -1.77551 1.87279 -3.02842 0.24153 -1.48727 -0.69702 -2.04308 -2.48377 -0.72918 -1.12890 0.96569 -3.03920 0.23410 2.32868 -1.67621 0.58199 2.67657 -1.32831 -0.04415 1.27254 3.09314 1.12669 -1.23930 3.01020 1.04500 -1.32345 1.30643 -2.89574 -0.73181 2.38500 0.28188 -1.88277 0.48243 -2.85812 -1.09275 1.65220 0.24822 -0.90222 -2.64829 1.67912 -0.07532 -1.27044 -2.99856 1.45484 2.13799 0.47406 -1.22610 -2.79511 2.46821 -2.12966 1.89884 -0.25864 -0.03881 0.52663 -1.72289 2.67406 1.12746 -1.51850 2.84657 0.73622 0.07053 0.46062 2.70010 -1.62601 -0.97859 1.17252 -3.04729 0.73030 -1.42371 2.79726 -0.94893 1.18657 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 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0.00001 0.00005 -0.00015 0.00041 -0.00008 -0.00000 0.00000 -0.00003 -0.00000 0.00022 -0.00005 -0.00011 -0.00001 -0.00003 -0.00002 -0.00008 0.00012 0.00010 0.00017 0.00175 0.00046 0.00014 0.00020 0.00178 0.00049 0.00017 0.00011 0.00169 0.00040 0.00008 0.00008 0.00166 0.00037 0.00005 -0.00005 -0.00044 -0.00008 -0.00014 -0.00011 -0.00050 -0.00014 -0.00021 -0.00026 -0.00064 -0.00028 -0.00035 -0.00012 -0.00051 -0.00015 -0.00021 0.00005 0.00003 -0.00017 -0.00033 -0.00038 -0.00006 -0.00034 -0.00041 -0.00009 -0.00036 -0.00027 0.00006 -0.00022 -0.00038 -0.00038 0.00019 0.00017 0.00031 -0.00020 -0.00031 -0.00018 -0.00031 -0.00040 -0.00040 -0.00014 -0.00005 -0.00002 -0.00043 -0.00016 -0.00027 -0.00044 -0.00196 -0.00040 -0.00064 -0.00036 -0.00024 -0.00021 -0.00034 -0.00032 0.00004 -0.00000 0.00016 0.00006 0.00052 0.00069 0.00097 0.00070 -0.00015 -0.00060 -0.00035 -0.00033 0.00003 -0.00033 -0.00034 -0.00017 0.00023 0.00040 0.00055 0.00058 0.00015 0.00016 0.00020 0.00023 0.00026 0.00020 -0.00012 0.00014 4.96691 5.42676 3.88592 5.59448 4.03282 3.22409 3.52599 3.21371 3.66275 3.22523 3.44732 3.57648 3.24171 3.91839 3.76754 3.23638 3.64928 4.22827 3.83266 3.20474 3.71968 3.21355 3.83117 3.22219 3.23064 3.62794 1.85960 1.82671 3.51950 1.82661 3.49411 3.24741 3.23190 2.71606 2.06301 2.06347 2.05291 1.86723 1.34946 1.50023 1.75019 1.56409 0.91957 1.66898 2.05355 2.54573 1.78241 1.85177 1.75287 1.93502 2.16999 1.92832 1.89569 1.85536 1.87140 2.01484 1.91102 1.90972 1.50759 2.92395 1.58608 1.41386 1.54495 1.74798 2.57371 1.76676 1.70101 1.91739 1.37720 1.70509 1.41191 2.71741 1.68729 2.72547 1.65783 1.71859 1.85723 1.71480 1.29614 2.64286 1.74073 1.30640 1.72298 1.67420 2.56091 1.89547 1.78846 1.76599 1.85079 2.12487 2.86494 2.18975 2.19563 1.92928 1.93248 1.93608 1.88758 1.93113 1.89040 1.88439 2.17757 2.21046 2.59787 1.44042 2.63746 1.54883 1.93981 1.90476 1.93213 1.90415 1.91029 1.70823 1.86528 3.06431 3.84396 3.29619 4.22302 2.65797 1.50536 -1.87784 0.04151 1.73941 0.58680 -2.79640 -0.87705 -1.99307 3.13750 -0.24570 1.67365 -1.55678 -2.70939 0.19059 2.10995 -2.96575 -1.58417 1.68614 -0.04273 -1.31424 0.06734 -2.94553 1.60878 1.58430 2.96589 -0.04698 -1.77586 1.87267 -3.02893 0.24139 -1.48749 -0.69698 -2.04304 -2.48394 -0.72950 -1.12929 0.96563 -3.03954 0.23368 2.32860 -1.67657 0.58172 2.67663 -1.32853 -0.04452 1.27216 3.09333 1.12686 -1.23898 3.01000 1.04469 -1.32363 1.30612 -2.89614 -0.73220 2.38485 0.28183 -1.88279 0.48200 -2.85829 -1.09302 1.65176 0.24627 -0.90262 -2.64893 1.67876 -0.07556 -1.27065 -2.99889 1.45452 2.13803 0.47406 -1.22594 -2.79505 2.46874 -2.12897 1.89981 -0.25794 -0.03896 0.52603 -1.72324 2.67373 1.12749 -1.51883 2.84623 0.73606 0.07076 0.46102 2.70065 -1.62544 -0.97844 1.17268 -3.04709 0.73053 -1.42344 2.79746 -0.94905 1.18671 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000015 0.001736 0.000399 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.176290e-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 3 3 3 3 4 4 4 4 5 5 5 5 5 6 6 6 6 7 10 14 15 21 21 21 31 31 31 31 32 4 6 7 31 32 8 12 16 27 9 11 27 29 15 22 23 26 10 11 13 14 28 12 17 18 26 30 19 21 20 22 24 25 32 33 34 36 35 2.6283 2.8718 2.0563 2.9605 2.1341 1.7061 1.8659 1.7006 1.9383 1.7067 1.8242 1.8926 1.7154 2.0735 1.9937 1.7126 1.9311 2.2374 2.0283 1.6959 1.9684 1.7005 2.0272 1.7051 1.7096 1.9198 0.9841 0.9667 1.8625 0.9666 1.849 1.7184 1.7102 1.4372 1.0917 1.092 1.0863 0.9881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 4 6 6 6 7 8 8 8 12 12 16 9 9 9 11 11 27 1 1 1 1 15 15 15 22 22 23 10 10 10 10 11 11 11 13 13 14 1 1 1 1 12 12 12 17 17 18 1 5 3 2 5 4 14 14 14 22 22 24 4 4 2 1 1 1 32 32 33 33 34 1 31 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 10 11 12 14 15 21 21 21 21 21 21 22 26 27 31 31 31 31 31 31 31 31 32 32 6 7 31 32 7 31 32 31 12 16 27 16 27 27 11 27 29 27 29 29 15 22 23 26 22 23 26 23 26 26 11 13 14 28 13 14 28 14 28 28 12 17 18 26 17 18 26 18 26 26 30 19 5 6 21 20 22 24 25 24 25 25 21 6 3 33 34 36 33 34 34 36 36 35 35 77.3203 85.9613 100.2671 89.6123 52.6898 95.6259 117.6645 145.8651 102.1201 106.1002 100.426 110.8669 124.3403 110.4839 108.6114 106.2987 107.2239 115.4651 109.4873 109.4095 86.3808 167.5217 90.8835 81.006 88.5316 100.1354 147.4614 101.2319 97.4415 109.8778 78.914 97.6839 80.8995 155.7065 96.6699 156.1616 94.9835 98.4754 106.4116 98.2468 74.2678 151.406 99.7573 74.8434 98.7197 95.9277 146.7287 108.6019 102.4668 101.1859 106.0396 121.7523 164.1841 125.4581 125.7943 110.5513 110.7305 110.9291 108.1481 110.6409 108.3118 107.9671 124.7625 126.6588 148.8235 82.5348 151.1156 88.7412 111.1445 109.1347 110.6902 109.1028 109.4575 97.8752 106.8746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 A77 A78 7 32 7 1 31 1 32 36 32 4 33 4 -1 -1 -2 175.5735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 220.2473 188.8509 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 6 6 6 6 7 7 7 7 31 31 31 31 32 32 32 32 4 4 4 4 7 7 7 7 31 31 31 31 32 32 32 32 4 6 31 30 4 4 4 6 6 6 7 7 7 4 6 8 16 27 8 12 16 9 27 29 9 11 29 1 22 23 26 1 15 23 26 1 15 22 23 11 13 14 28 10 13 14 28 10 11 13 28 1 17 18 26 1 12 17 18 5 5 5 14 24 25 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 14 14 14 21 21 21 31 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 32 31 31 31 31 31 31 31 31 31 32 32 12 12 12 27 27 27 11 11 11 27 27 27 15 15 15 15 22 22 22 22 26 26 26 26 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 26 26 26 26 21 21 21 22 22 22 32 15 22 23 26 15 22 23 26 15 22 23 26 15 22 23 26 12 17 18 26 12 17 18 26 12 17 18 26 12 17 18 26 30 30 30 35 33 34 36 33 34 36 33 34 36 35 35 6 6 6 3 3 3 5 5 5 2 2 2 20 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 1118.7161000000003 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0.000000 3.432240 0.000000 3.239362 3.689991 0.000000 2.628303 5.482740 4.901201 0.000000 4.488530 6.078059 3.815922 3.752190 0.000000 2.871817 3.461216 5.406777 3.441183 5.910017 0.000000 2.056257 2.415274 3.287360 3.221008 4.133875 2.305839 0.000000 4.683944 1.706104 4.688627 6.994595 7.628467 4.751061 4.082538 0.000000 4.941799 4.724520 1.706718 6.490921 4.595656 6.966011 4.762818 5.408394 0.000000 3.462816 5.013532 4.244840 2.346644 2.237414 3.933173 2.682779 6.700516 5.514238 0.000000 3.308997 4.397654 1.824204 3.901304 2.028251 5.135059 2.975192 5.802631 2.868427 2.715633 0.000000 3.033145 1.865904 4.803279 4.825071 6.562143 2.027249 2.453450 2.780141 6.174711 5.006121 5.194539 0.000000 5.637103 6.364547 4.451491 5.074227 1.695870 6.594339 4.703346 7.894556 4.802893 2.982728 2.790843 7.114762 0.000000 5.567997 7.550394 5.684548 3.840866 1.968359 6.538805 5.311395 9.188177 6.556019 2.736295 3.910462 7.672682 2.781075 0.000000 3.243380 6.049774 4.076516 2.073547 2.370360 5.087590 3.930309 7.527341 5.401632 2.513933 2.857084 5.976941 4.026491 2.797210 0.000000 4.634476 1.700617 4.469696 6.136980 6.188823 4.037652 2.943966 2.722522 5.199307 5.076430 4.768406 2.938411 6.033607 7.588066 6.692194 0.000000 4.444510 4.028304 6.485991 4.655619 6.668209 1.705097 3.229265 5.241735 7.876052 4.554223 6.066401 2.839922 6.985652 7.162263 6.291981 3.931549 0.000000 3.582465 4.576698 6.556914 4.133917 7.238951 1.709568 3.819253 5.475001 8.180610 5.320840 6.472519 2.783558 8.122149 7.715721 5.959181 5.432284 2.773028 0.000000 4.167676 5.259285 4.965132 2.969477 2.866493 4.004620 3.022545 6.965329 6.143880 0.966654 3.456392 5.203753 3.143233 3.049859 3.424002 5.042500 4.254332 5.470145 0.000000 2.922700 5.803125 3.513008 2.577028 2.780403 5.240729 3.950215 7.151678 4.848484 3.144256 2.676340 5.838363 4.423871 3.613159 0.966591 6.630898 6.587809 6.031922 4.103108 0.000000 5.698832 7.759614 6.697398 3.405513 3.410503 5.946215 5.371208 9.445757 7.833079 2.793470 4.994946 7.476856 4.099248 1.862466 3.416093 7.755325 6.381372 6.964808 2.748064 4.379075 0.000000 4.595180 7.141010 6.407266 1.993736 3.989100 4.840784 4.748202 8.748330 7.822643 2.788824 5.001120 6.507916 5.118565 3.053763 2.839490 7.468918 5.589351 5.530826 3.023488 3.719316 1.848987 0.000000 3.159089 6.423464 5.810251 1.712617 5.109420 4.217199 4.477804 7.719281 7.438279 4.041468 5.146032 5.506857 6.601659 5.069179 2.912474 7.371085 5.637471 4.232388 4.672505 3.102350 4.588997 2.870227 0.000000 6.157454 7.509066 7.078073 4.170836 4.036928 5.722542 5.263341 9.210624 8.147261 2.917617 5.391734 7.261253 4.114426 2.950997 4.582876 7.160342 5.693121 6.928715 2.299249 5.489984 1.718445 2.934607 5.599956 0.000000 7.229095 9.456651 8.261705 4.768410 4.788909 7.451380 7.057497 11.137556 9.334719 4.500314 6.548264 9.091003 5.400356 2.894476 4.686778 9.449655 7.836029 8.294403 4.419430 5.630088 1.710248 2.886307 5.576459 2.773295 0.000000 3.008336 4.824568 5.573288 1.931060 4.873092 1.919848 2.757234 6.329327 7.173113 2.785836 4.744120 3.782014 5.749939 5.024341 3.844451 5.251964 2.829578 2.807464 2.882011 4.287067 4.180910 2.949786 2.985134 4.190425 5.595545 0.000000 3.123432 1.938252 1.892628 5.315300 5.110834 4.546272 2.712655 2.804366 2.882359 4.760683 3.143036 3.364329 5.531475 6.854864 5.205951 2.992643 5.468837 5.665128 5.275752 4.751035 7.495569 7.009996 6.219633 7.563124 9.164866 5.351343 0.000000 5.351128 7.145086 4.116108 4.829500 1.700536 7.285868 5.440497 8.536173 4.522249 3.851444 2.757691 7.759212 2.719817 2.779660 2.912924 7.434243 8.218770 8.477243 4.550065 2.978253 4.533668 5.074959 5.817102 5.475628 5.556191 6.272644 5.807206 0.000000 3.179557 4.648006 1.715444 4.937906 4.527168 5.894820 4.180501 5.415007 2.754906 5.030986 2.891079 5.359491 5.591984 6.172170 3.980119 5.806099 7.273167 6.674377 5.900297 3.124145 7.162503 6.572961 5.347266 7.874346 8.590807 5.953538 2.946635 4.424477 0.000000 2.512920 3.235698 3.302874 2.925466 3.269400 2.902129 0.984066 4.927321 4.692426 1.778529 2.450493 3.411226 3.791139 4.401130 3.391269 3.433592 3.632464 4.463726 2.141354 3.580764 4.541398 4.170261 4.428003 4.426634 6.246766 2.734609 3.213775 4.706767 4.308985 0.000000 2.960465 5.447512 5.661378 4.294887 7.089874 4.321878 4.803123 6.044318 7.237772 6.089783 6.079023 4.412535 8.450660 7.827103 5.182853 6.948485 5.982394 3.676492 6.757704 4.740686 7.684067 6.100645 3.445238 8.382276 8.911051 4.627058 5.391383 7.642954 4.814422 5.382903 0.000000 2.134114 5.218541 4.617391 3.374389 5.797521 4.300336 4.174779 6.080459 6.207875 5.076559 4.873370 4.533234 7.237294 6.585807 3.857294 6.630592 6.002609 4.179650 5.859015 3.334062 6.659138 5.216209 2.698266 7.495420 7.908359 4.209097 4.765808 6.238831 3.703715 4.563008 1.437216 0.000000 3.019331 5.324441 6.061760 4.033703 7.186081 3.596144 4.566445 6.018302 7.705696 5.870052 6.290679 3.983604 8.469112 7.782502 5.330061 6.698985 5.184000 2.691310 6.415096 5.068819 7.401420 5.754712 3.267253 7.951405 8.626692 3.973599 5.613617 7.952719 5.477362 5.170238 1.091709 2.095085 0.000000 3.951935 6.521630 6.521403 4.964203 7.825290 5.304984 5.853717 7.038767 8.049335 6.933645 6.929854 5.475317 9.275041 8.438464 5.756841 8.038233 6.942285 4.483394 7.625860 5.296640 8.272729 6.617245 3.794171 9.103771 9.360797 5.451376 6.384714 8.239287 5.480343 6.378973 1.091955 2.070461 1.796264 0.000000 2.471559 5.797064 5.093209 2.792130 5.580633 4.352582 4.381111 6.820835 6.710077 4.793199 5.004803 4.999329 7.097897 6.085155 3.422828 7.069235 6.012273 4.211316 5.559976 3.078381 6.008866 4.463663 1.782533 6.956413 7.142794 3.850668 5.401410 6.056145 4.266209 4.611070 1.966302 0.988085 2.300939 2.358306 0.000000 3.131006 4.988518 5.455469 5.005078 7.454456 4.511896 4.840019 5.318152 6.932825 6.517515 6.177814 4.100010 8.711725 8.413181 5.765591 6.597937 6.118654 3.943001 7.177774 5.227362 8.393543 6.910738 4.397795 8.987805 9.719872 5.183564 4.950569 7.987628 4.627687 5.546481 1.086344 2.042299 1.774323 1.778426 2.847110 0.000000 CH7Mo6O21Pt(2-,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 0 1118.7161000000003 AuxInfo=1/1/N:31,32;2;3;6;21;4;5;10;15;7;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1/CRV:;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;/rA:36nPtMoMoMoMoMoO3O1O1OOOO1OOO1O1O1HHMoOO1O1O1OOO1O1HCO3HHHH/rB:;;s1;;s1;s1s6;s2;s3;s5;s3s5;s2s6;s5;s5;s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4s6;s2s3;s5;s3;s7;;s1s31;s31;s31;s32;s31;/rC:-1.1579,-.3673,1.1023;-3.4081,.3806,-1.379;-1.3132,2.8027,.4542;1.277,-1.3348,.8941;2.343,2.0466,-.3343;-1.4686,-2.4391,-.862;-1.096,-.165,-.943;-5.0934,.6086,-1.2425;-1.5436,4.4584,.1098;1.5782,.0454,-.9796;.3421,2.3107,-.1338;-3.2121,-1.4048,-.8735;2.4805,2.7441,-1.8739;4.0376,1.0453,-.317;1.9328,.5499,1.4575;-3.0359,.5884,-3.0253;-1.4781,-2.9797,-2.4791;-2.0228,-3.7081,.1406;1.7828,-.3206,-1.8506;1.268,.9915,2.0028;4.2354,-.7677,-.6945;3.1569,-1.7874,.4081;1.1414,-2.0785,2.4308;3.8913,-1.0919,-2.3466;5.8643,-1.1984,-.4006;.4045,-2.4231,-.4413;-2.7653,1.8873,-.3429;2.7645,3.2586,.7817;-1.392,2.6226,2.1583;-.1884,.1485,-1.1579;-2.1696,-1.9697,3.3768;-1.1932,-.938,3.1584;-2.0378,-2.7923,2.6712;-2.0889,-2.327,4.4054;-.3057,-1.3708,3.1941;-3.1485,-1.524,3.2243;/R:/0/N:31,3,2,21,5,4,6,9,29,8,16,24,25,10,13,28,15,23,17,18,32,27,11,14,22,12,26,7,1/E:(8,9)(10,11)(12,13)(15,16)(19,20)/CRV:8.1,9.1,10.1,11.1,12.1,13.1,15.1,16.1,18.1,19.1,20.1,21.3,28.3 0.0945713 0.0586511 0.0477244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. 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= 1126 1125 1125 1126 1126 MxSgAt= 36 MxSgA2= 36. 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 78. 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= 1126 1114 1114 1116 1126 MxSgAt= 36 MxSgA2= 36. 1 0.7578 -0.0154 -1.797 -0.641 -0.600 -0.0084 -0.5372 0.8434 0.0208 2.423 0.864 0.808 0.8757 -0.4112 -0.2532 -0.3798 -0.1845 0.9065 0.3664 0.8697 0.3306 0.8494 -0.4577 0.2628 -0.0014 -6.0E-4 0.002 0.047 0.022 -0.07 0.017 0.008 -0.025 0.016 0.007 -0.023 2 Mo 95 0.7992 0.456 -0.3917 0.2983 0.2649 0.917 -0.5219 0.8497 -0.0757 -0.0011 -8.0E-4 0.0019 0.037 0.029 -0.066 0.013 0.01 -0.024 0.012 0.01 -0.022 3 Mo 95 -0.1853 0.7401 -0.6465 0.882 0.4154 0.2227 -0.4334 0.5289 0.7297 -0.2433 0.1112 0.1321 8.5 -3.886 -4.614 3.033 -1.387 -1.646 2.835 -1.296 -1.539 4 Mo 95 0.2929 0.0679 0.9537 0.9414 -0.1949 -0.2753 0.1672 0.9785 -0.121 -0.0033 -0.002 0.0054 0.117 0.07 -0.187 0.042 0.025 -0.067 0.039 0.023 -0.062 5 Mo 95 -0.1177 -0.6746 0.7287 -0.4101 0.7013 0.5831 0.9044 0.2302 0.3592 -0.0167 0.0017 0.015 0.584 -0.059 -0.525 0.208 -0.021 -0.187 0.195 -0.02 -0.175 6 Mo 95 -0.3636 0.0758 0.9285 0.4713 0.8747 0.1131 0.8035 -0.4788 0.3537 -0.0086 -0.0029 0.0114 0.619 0.209 -0.828 0.221 0.075 -0.295 0.206 0.07 -0.276 7 O 17 0.0298 0.6115 0.7907 0.9035 -0.3549 0.2404 0.4276 0.7072 -0.563 -0.0018 -4.0E-4 0.0021 0.127 0.026 -0.153 0.045 0.009 -0.055 0.042 0.009 -0.051 8 O 17 0.5141 0.4116 0.7526 0.7324 0.2461 -0.6349 -0.4465 0.8775 -0.1749 -0.0012 -9.0E-4 0.002 0.084 0.064 -0.148 0.03 0.023 -0.053 0.028 0.021 -0.049 9 O 17 0.0053 0.6914 0.7225 0.9969 -0.0604 0.0505 0.0785 0.7199 -0.6896 -0.0067 -0.0056 0.0123 0.483 0.406 -0.889 0.172 0.145 -0.317 0.161 0.136 -0.297 10 O 17 0.0018 -0.0574 0.9983 0.8772 0.4794 0.026 -0.4801 0.8757 0.0512 -0.0033 -0.0017 0.005 0.237 0.126 -0.363 0.085 0.045 -0.13 0.079 0.042 -0.121 11 O 17 -0.6285 0.6581 0.4147 -0.1477 -0.6244 0.767 0.7637 0.4209 0.4896 -0.0069 -0.0061 0.0131 0.502 0.444 -0.946 0.179 0.158 -0.338 0.168 0.148 -0.316 12 O 17 0.9405 -0.0246 0.3389 -0.208 0.7468 0.6316 -0.2686 -0.6646 0.6973 -0.0028 -0.001 0.0038 0.202 0.07 -0.272 0.072 0.025 -0.097 0.067 0.023 -0.091 13 O 17 -0.595 0.6129 -0.52 0.5358 0.7847 0.3117 -0.599 0.0931 0.7953 -0.0132 -0.0049 0.0181 0.956 0.357 -1.313 0.341 0.127 -0.468 0.319 0.119 -0.438 14 O 17 -0.1194 0.8814 -0.4571 -0.2031 0.429 0.8802 0.9718 0.1979 0.1278 -0.0701 -0.0609 0.131 5.073 4.409 -9.482 1.81 1.573 -3.383 1.692 1.471 -3.163 15 O 17 0.7752 0.5594 -0.2936 -0.0281 0.4948 0.8685 -0.6311 0.665 -0.3993 -0.0017 2.0E-4 0.0014 0.12 -0.016 -0.104 0.043 -0.006 -0.037 0.04 -0.005 -0.035 16 O 17 -0.0156 -0.5573 0.8302 0.2065 0.8106 0.548 0.9783 -0.18 -0.1024 -0.0616 -0.0593 0.121 4.46 4.293 -8.752 1.591 1.532 -3.123 1.488 1.432 -2.919 17 O 17 0.7309 -0.4964 0.4683 0.0357 0.7131 0.7002 0.6815 0.4951 -0.5389 -0.009 -0.0037 0.0127 0.651 0.27 -0.921 0.232 0.096 -0.329 0.217 0.09 -0.307 18 O 17 0.1088 0.7758 0.6215 0.9918 -0.1265 -0.0157 -0.0665 -0.6182 0.7832 -0.0042 -0.0032 0.0074 -2.245 -1.705 3.951 -0.801 -0.609 1.41 -0.749 -0.569 1.318 19 H 1 -0.6106 0.6711 -0.4205 0.7889 0.4695 -0.3964 0.0686 0.5738 0.8161 -0.0101 -0.0078 0.018 -5.396 -4.186 9.582 -1.925 -1.494 3.419 -1.8 -1.396 3.196 20 H 1 0.708 -0.6612 0.2479 0.2958 0.5965 0.7461 0.6412 0.4549 -0.618 -0.013 0.0015 0.0115 0.453 -0.053 -0.4 0.162 -0.019 -0.143 0.151 -0.018 -0.133 21 Mo 95 -0.6392 0.6704 -0.3769 0.7388 0.3993 -0.5428 0.2134 0.6254 0.7505 -0.0855 -0.0727 0.1582 6.186 5.259 -11.445 2.207 1.877 -4.084 2.064 1.754 -3.818 22 O 17 0.7973 -0.3615 -0.4833 0.5447 0.7759 0.3184 0.2599 -0.5171 0.8155 -0.0823 0.0059 0.0764 5.954 -0.424 -5.53 2.124 -0.151 -1.973 1.986 -0.141 -1.845 23 O 17 -0.6182 0.6876 -0.381 -0.408 0.1336 0.9032 0.6719 0.7137 0.1979 -0.0494 -0.0433 0.0927 3.576 3.134 -6.71 1.276 1.118 -2.394 1.193 1.045 -2.238 24 O 17 -0.1469 0.9612 -0.2336 0.2781 0.2668 0.9228 0.9492 0.0706 -0.3065 -0.0061 -7.0E-4 0.0067 0.438 0.048 -0.486 0.156 0.017 -0.173 0.146 0.016 -0.162 25 O 17 -0.1412 0.9276 -0.346 0.9353 0.2395 0.2604 -0.3244 0.2868 0.9014 -0.1074 -0.0826 0.19 7.772 5.974 -13.745 2.773 2.132 -4.905 2.592 1.993 -4.585 26 O 17 0.4479 -0.0135 0.894 0.8912 0.0876 -0.4452 -0.0723 0.9961 0.0513 -0.0028 7.0E-4 0.0021 0.202 -0.048 -0.155 0.072 -0.017 -0.055 0.067 -0.016 -0.052 27 O 17 0.5147 -0.5156 0.685 0.8188 0.0587 -0.571 0.2542 0.8548 0.4524 -0.0027 -0.0015 0.0042 0.192 0.11 -0.302 0.069 0.039 -0.108 0.064 0.037 -0.101 28 O 17 0.0655 0.1296 0.9894 0.7795 0.6123 -0.1318 -0.6229 0.7799 -0.061 -0.0014 -3.0E-4 0.0017 0.1 0.023 -0.123 0.036 0.008 -0.044 0.033 0.008 -0.041 29 O 17 -0.6214 0.1742 0.7639 0.58 0.7577 0.299 -0.5268 0.6289 -0.5719 -0.0044 -0.0037 0.0081 -2.373 -1.967 4.34 -0.847 -0.702 1.549 -0.792 -0.656 1.448 30 H 1 0.6391 -0.3431 0.6884 0.2089 0.9388 0.2739 0.7402 0.0312 -0.6716 -0.004 -0.0026 0.0066 -0.531 -0.349 0.88 -0.19 -0.125 0.314 -0.177 -0.116 0.294 31 C 13 0.6403 0.7609 -0.1052 0.6553 -0.4697 0.5916 -0.4007 0.4478 0.7994 -0.01 0.0019 0.0081 0.724 -0.141 -0.583 0.258 -0.05 -0.208 0.242 -0.047 -0.195 32 O 17 -0.5936 0.7972 -0.1101 0.5795 0.5183 0.6288 -0.5584 -0.3095 0.7697 -0.0039 -0.0027 0.0066 -2.103 -1.426 3.529 -0.75 -0.509 1.259 -0.701 -0.476 1.177 33 H 1 -0.1594 0.9774 -0.1387 0.6386 0.2092 0.7405 0.7529 0.0294 -0.6575 -0.0015 -0.0012 0.0028 -0.817 -0.657 1.473 -0.291 -0.234 0.526 -0.272 -0.219 0.491 34 H 1 0.6485 0.7472 0.1454 -0.6062 0.6225 -0.495 -0.4604 0.2328 0.8566 -0.0019 -0.0017 0.0036 -1.037 -0.893 1.93 -0.37 -0.319 0.689 -0.346 -0.298 0.644 35 H 1 -5.41334325e-01 -3.29225346e-01 3.29851490e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 78 42 42 42 42 42 8 8 8 8 8 8 8 8 8 8 8 8 1 1 42 8 8 8 8 8 8 8 8 1 6 8 1 1 1 1 0.012573585 0.027308424 -0.025916485 -0.000217291 -0.000092207 0.002465111 0.008392889 -0.000162892 0.001073820 -0.001490973 0.001966557 -0.002111062 -0.006852136 0.000239774 -0.000320500 -0.001014225 -0.004037435 0.003803501 -0.001170811 -0.002923560 0.006957533 -0.000678719 0.000103234 -0.000023063 0.000017462 -0.000400532 -0.001988319 -0.000183490 -0.000078354 -0.000106947 0.002623756 0.013319202 -0.006853654 0.000098860 0.000663378 -0.000402148 0.001522846 0.000800478 -0.001479134 0.001305478 -0.000974547 -0.000623703 0.003478961 -0.000142981 0.001594973 0.000261081 0.000240133 -0.001556435 0.000105918 0.000318203 -0.000587031 0.000198797 -0.001888823 -0.005085114 0.000337506 0.000058952 -0.000229291 -0.000102815 0.000924776 -0.001808179 -0.001342163 0.000774373 0.000063389 0.001386739 0.000337579 -0.000389708 -0.000250790 -0.002072130 0.003338897 -0.000054627 -0.000025984 -0.000464645 0.001460750 -0.000444041 0.000236703 -0.000472605 0.000099551 0.000172087 -0.002176539 -0.002748770 0.000668180 0.000723791 0.000769792 0.002345265 -0.000994053 0.002475823 0.001840410 0.001763787 0.000656908 0.001459840 -0.081684020 -0.143220008 0.038505432 0.128744865 0.215443453 0.018594872 0.006057765 -0.058593024 0.019568406 -0.049151532 -0.025373039 0.030917207 -0.006931506 -0.012596165 -0.004582888 -0.016286540 -0.010726097 -0.079077322 0.215443453 0.031752665 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) 0.7558 0.7555 0.7553 0.7554 0.7555 0.7555 0.7556 0.7557 0.7555 0.7555 0.7556 0.7556 0.7556 0.7558 0.7556 0.7557 0.7557 0.7557 0.7557 0.7557 0.7556 0.7556 0.7556 0.7555 0.7555 0.7555 0.7556 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 open 1 1 1 -2152.77762769272 -2152.77763153965 -0.000003846935 -2152.77762937301 0.000002166646 -2152.77763162141 -0.000002248405 -2152.77763168797 -0.000000066557 -2152.77763171242 -0.000000024449 -2152.77763171602 -0.000000003607 -2152.77763171678 -0.000000000753 -2152.77763171703 -0.000000000251 -2152.77763171706 -0.000000000028 -2152.77763171718 -0.000000000123 -2152.77763172 11 0.7555 1.797934715327e+03 -1.501098428312e+04 6.045897047412e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761235372 LenY= 14759897880 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. 0.7555 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) -0.0215 -2.500 -0.892 -0.834 -0.0596 -0.3121 0.9482 0.0202 2.354 0.840 0.785 0.9967 -0.0710 0.0392 -0.5159 -0.0417 0.8556 0.3761 0.8863 0.27 0.7697 -0.4611 0.4416 -0.0015 -6.0E-4 0.0022 0.054 0.022 -0.075 0.019 0.008 -0.027 0.018 0.007 -0.025 2 Mo 95 -0.1435 -0.0057 0.9896 0.8528 0.5067 0.1265 -0.5022 0.8621 -0.0678 -0.0014 -0.001 0.0024 0.048 0.036 -0.084 0.017 0.013 -0.03 0.016 0.012 -0.028 3 Mo 95 0.1023 -0.4191 0.9022 -0.175 0.8852 0.431 0.9792 0.202 -0.0172 -0.2499 0.121 0.1289 8.729 -4.227 -4.502 3.115 -1.508 -1.606 2.912 -1.41 -1.502 4 Mo 95 0.0271 0.3764 0.9261 0.9705 -0.2321 0.0659 0.2397 0.8969 -0.3716 -0.0029 -0.0021 0.005 0.101 0.073 -0.174 0.036 0.026 -0.062 0.034 0.024 -0.058 5 Mo 95 -0.2559 -0.5248 0.8119 -0.5078 0.7876 0.3491 0.8226 0.323 0.468 -0.0163 0.0023 0.014 0.568 -0.079 -0.488 0.203 -0.028 -0.174 0.189 -0.026 -0.163 6 Mo 95 -0.6817 0.0897 0.7261 0.2252 0.97 0.0916 0.6961 -0.226 0.6815 -0.0069 -0.0042 0.0111 0.498 0.307 -0.805 0.178 0.109 -0.287 0.166 0.102 -0.269 7 O 17 -0.2872 0.2482 0.9251 0.8785 -0.3168 0.3577 0.3819 0.9154 -0.1271 -0.0027 -0.0012 0.0039 0.197 0.088 -0.285 0.07 0.031 -0.102 0.066 0.029 -0.095 8 O 17 0.9216 0.3506 -0.1664 0.0014 0.4259 0.9048 -0.3881 0.8341 -0.392 -0.0015 -0.001 0.0025 0.106 0.071 -0.177 0.038 0.025 -0.063 0.035 0.024 -0.059 9 O 17 0.7486 0.5952 0.2922 -0.6631 0.6704 0.333 0.0023 -0.443 0.8965 -0.006 -0.0057 0.0117 0.432 0.412 -0.843 0.154 0.147 -0.301 0.144 0.137 -0.281 10 O 17 -0.5107 0.0721 0.8567 0.6206 0.7206 0.3093 -0.5951 0.6896 -0.4128 -0.0035 8.0E-4 0.0027 0.251 -0.055 -0.197 0.09 -0.02 -0.07 0.084 -0.018 -0.066 11 O 17 0.7434 -0.4758 -0.4701 0.2042 0.8307 -0.5179 0.6369 0.2891 0.7147 -0.0151 -0.0131 0.0282 1.096 0.945 -2.04 0.391 0.337 -0.728 0.365 0.315 -0.681 12 O 17 0.928 -0.3514 -0.1242 0.354 0.7267 0.5887 -0.1166 -0.5903 0.7988 -0.0032 -3.0E-4 0.0035 0.233 0.02 -0.253 0.083 0.007 -0.09 0.078 0.007 -0.084 13 O 17 0.5512 -0.4224 0.7195 0.5234 0.8466 0.096 -0.6497 0.3237 0.6878 -0.0134 -0.0054 0.0188 0.97 0.389 -1.359 0.346 0.139 -0.485 0.324 0.13 -0.453 14 O 17 -0.0231 0.7928 -0.609 -0.3295 0.5691 0.7534 0.9439 0.2181 0.2481 -0.0704 -0.0655 0.1359 5.096 4.737 -9.832 1.818 1.69 -3.508 1.7 1.58 -3.28 15 O 17 0.8248 0.1201 -0.5525 0.5505 0.0524 0.8332 -0.129 0.9914 0.0229 -0.0019 4.0E-4 0.0015 0.137 -0.03 -0.108 0.049 -0.011 -0.038 0.046 -0.01 -0.036 16 O 17 -0.2765 -0.4586 0.8446 0.0894 0.8627 0.4977 0.9569 -0.2131 0.1975 -0.0503 -0.0473 0.0976 3.637 3.422 -7.059 1.298 1.221 -2.519 1.213 1.142 -2.355 17 O 17 -0.3947 0.8918 0.2212 0.1503 -0.1748 0.9731 0.9064 0.4173 -0.065 -0.0071 -0.0051 0.0122 0.511 0.369 -0.88 0.182 0.132 -0.314 0.17 0.123 -0.293 18 O 17 0.0558 0.9225 0.3818 0.9878 -0.1068 0.1137 -0.1457 -0.3708 0.9172 -0.0045 -0.0034 0.0079 -2.394 -1.819 4.214 -0.854 -0.649 1.504 -0.799 -0.607 1.406 19 H 1 0.493 -0.4307 0.7559 0.8594 0.3765 -0.346 -0.1356 0.8202 0.5558 -0.0107 -0.0081 0.0188 -5.733 -4.295 10.028 -2.046 -1.533 3.578 -1.912 -1.433 3.345 20 H 1 0.6389 -0.5695 0.5172 0.2756 0.7971 0.5373 0.7182 0.2007 -0.6662 -0.0109 -4.0E-4 0.0113 0.382 0.013 -0.395 0.136 0.005 -0.141 0.127 0.004 -0.132 21 Mo 95 0.5371 -0.4564 0.7094 0.8309 0.1411 -0.5383 0.1456 0.8785 0.455 -0.1003 -0.073 0.1734 7.261 5.284 -12.545 2.591 1.886 -4.476 2.422 1.763 -4.184 22 O 17 -0.6913 0.6918 0.2086 0.7117 0.7019 0.0307 0.1252 -0.1697 0.9775 -0.0706 0.0082 0.0624 5.11 -0.593 -4.517 1.823 -0.212 -1.612 1.705 -0.198 -1.507 23 O 17 -0.5692 0.6206 -0.5393 -0.3927 0.3712 0.8415 0.7224 0.6907 0.0324 -0.0406 -0.0347 0.0753 2.939 2.507 -5.447 1.049 0.895 -1.943 0.98 0.836 -1.817 24 O 17 -0.0199 0.9932 -0.1145 0.5529 0.1063 0.8264 0.833 -0.0469 -0.5513 -0.0074 4.0E-4 0.007 0.534 -0.03 -0.504 0.191 -0.011 -0.18 0.178 -0.01 -0.168 25 O 17 -0.0043 0.848 -0.5299 0.864 0.2699 0.425 -0.5035 0.456 0.7339 -0.1005 -0.0711 0.1716 7.272 5.147 -12.42 2.595 1.837 -4.432 2.426 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -2152.7776317 0.755453 0. 0.750026 5.391E-9 1.778E-5 -36.8773747,-0.5462461,37.4236207,3.1472322,-4.8833854,-10.433216 C01 [X(C1H7Mo6O21Pt1)] -1.2686046 -1.0022579 3.067695 -0.000010801 -0.000031804 0.000030762 -0.000024425 0.000033005 0.000000939 -0.000005252 0.000014465 0.000068615 0.000020979 -0.000033229 -0.000049365 -0.000054183 0.000004900 0.000020118 -0.000004177 0.000017530 -0.000029593 0.000027094 0.000010030 -0.000003309 -0.000012161 0.000003136 0.000002178 0.000002345 0.000005782 0.000018049 -0.000008505 0.000005939 0.000030822 0.000001244 -0.000037894 -0.000041777 0.000010552 0.000008513 0.000006493 0.000010729 0.000019545 0.000016452 0.000025982 -0.000010380 -0.000008819 0.000029528 0.000014869 -0.000008947 -0.000006475 0.000020895 0.000000470 -0.000007151 0.000003455 -0.000015472 0.000006888 0.000001758 -0.000007034 0.000003302 0.000011946 -0.000003286 -0.000006494 -0.000011282 -0.000002144 -0.000000326 0.000016064 0.000002171 -0.000004475 0.000011430 0.000019084 -0.000005893 -0.000011690 -0.000012685 -0.000003093 0.000011540 -0.000011877 0.000003846 0.000001429 -0.000004194 -0.000012841 0.000014972 0.000012840 0.000025917 -0.000020357 -0.000021440 0.000003202 -0.000010875 0.000022468 0.000000892 -0.000000526 0.000014504 -0.000010930 -0.000004064 -0.000000418 0.000009648 -0.000032641 -0.000013879 0.000003441 0.000009405 -0.000017837 -0.000005144 0.000001811 -0.000002633 -0.000009154 -0.000010439 -0.000009611 0.000000670 -0.000013230 -0.000004554 0.000005218 -0.000014010 0.000002913 1118.7161000000003 AuxInfo=1/1/N:31,32;2;3;6;21;4;5;10;15;7;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1/CRV:;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;/rA:36nPtMoMoMoMoMoO3O1O1OOOO1OOO1O1O1HHMoOO1O1O1OOO1O1HCO3HHHH/rB:;;s1;;s1;s1s6;s2;s3;s5;s3s5;s2s6;s5;s5;s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4s6;s2s3;s5;s3;s7;;s1s31;s31;s31;s32;s31;/rC:-1.0624,-.3661,1.1246;-3.4541,.3354,-1.235;-1.316,2.8,.4883;1.3775,-1.2837,.7884;2.3087,2.1186,-.4909;-1.4331,-2.4441,-.8227;-1.1117,-.1629,-.921;-5.1342,.5289,-1.0104;-1.5978,4.4506,.158;1.5521,.1021,-1.0972;.3159,2.3418,-.1859;-3.1955,-1.4456,-.7421;2.3512,2.8185,-2.035;4.0219,1.1521,-.5632;2.0233,.6141,1.3185;-3.1728,.5505,-2.8984;-1.5161,-2.985,-2.4376;-1.9081,-3.724,.2063;1.7183,-.2598,-1.978;1.3791,1.0421,1.8982;4.2366,-.6566,-.9522;3.2383,-1.6979,.2044;1.3377,-2.0298,2.3295;3.8132,-.988,-2.5844;5.8871,-1.0539,-.7442;.4588,-2.3898,-.5006;-2.7888,1.855,-.2326;2.7631,3.3391,.6026;-1.3019,2.6186,2.1941;-.2231,.1691,-1.1828;-1.9209,-1.9885,3.4473;-.9785,-.937,3.1792;-1.8095,-2.8083,2.7351;-1.7792,-2.3439,4.47;-.0817,-1.3517,3.168;-2.9153,-1.5628,3.3466;/R:/0/N:31,3,2,21,5,4,6,9,29,8,16,24,25,10,13,28,15,23,17,18,32,27,11,14,22,12,26,7,1/E:(8,9)(10,11)(12,13)(15,16)(19,20)/CRV:8.1,9.1,10.1,11.1,12.1,13.1,15.1,16.1,18.1,19.1,20.1,21.3,28.3 Gaussian 16 GINC-O0023 RABBANI15 Checking optimization ES64L-G16RevA.03 102 C1[X(CH7Mo6O21Pt)] UM06L def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM06L/def2TZVP 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 0 1118.7161000000003 AuxInfo=1/1/N:31,32;2;3;6;21;4;5;10;15;7;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1/CRV:;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;/rA:36nPtMoMoMoMoMoO3O1O1OOOO1OOO1O1O1HHMoOO1O1O1OOO1O1HCO3HHHH/rB:;;s1;;s1;s1s6;s2;s3;s5;s3s5;s2s6;s5;s5;s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4s6;s2s3;s5;s3;s7;;s1s31;s31;s31;s32;s31;/rC:-1.0624,-.3661,1.1246;-3.4541,.3354,-1.235;-1.316,2.8,.4883;1.3775,-1.2837,.7884;2.3087,2.1186,-.4909;-1.4331,-2.4441,-.8227;-1.1117,-.1629,-.921;-5.1342,.5289,-1.0104;-1.5978,4.4506,.158;1.5521,.1021,-1.0972;.3159,2.3418,-.1859;-3.1955,-1.4455,-.7421;2.3512,2.8185,-2.035;4.0219,1.1521,-.5632;2.0233,.6141,1.3185;-3.1728,.5505,-2.8984;-1.5161,-2.985,-2.4376;-1.9081,-3.724,.2063;1.7183,-.2598,-1.978;1.3791,1.0421,1.8982;4.2366,-.6566,-.9522;3.2383,-1.6979,.2044;1.3377,-2.0298,2.3295;3.8132,-.988,-2.5844;5.8871,-1.0539,-.7442;.4588,-2.3898,-.5006;-2.7888,1.855,-.2326;2.7631,3.3391,.6026;-1.3019,2.6186,2.1941;-.2231,.1691,-1.1828;-1.9209,-1.9885,3.4473;-.9785,-.937,3.1792;-1.8095,-2.8083,2.7351;-1.7792,-2.3439,4.47;-.0817,-1.3517,3.168;-2.9153,-1.5628,3.3466;/R:/0/N:31,3,2,21,5,4,6,9,29,8,16,24,25,10,13,28,15,23,17,18,32,27,11,14,22,12,26,7,1/E:(8,9)(10,11)(12,13)(15,16)(19,20)/CRV:8.1,9.1,10.1,11.1,12.1,13.1,15.1,16.1,18.1,19.1,20.1,21.3,28.3 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 36 195 98 98 98 98 98 16 16 16 16 16 16 16 16 16 16 16 16 1 1 98 16 16 16 16 16 16 16 16 1 12 16 1 1 1 1 194.9648000 97.9055000 97.9055000 97.9055000 97.9055000 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1176.2400000 206.6400000 206.6400000 206.6400000 206.6400000 206.6400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 1.0000000 1.0000000 206.6400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 1.0000000 3.6000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/g16a03/g16/l101.exe) Structure from the checkpoint file: "01.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 6 6 6 6 7 10 14 15 21 21 21 31 31 31 31 32 4 6 7 31 32 8 12 16 27 9 11 27 29 15 22 23 26 10 11 13 14 28 12 17 18 26 30 19 21 20 22 24 25 32 33 34 36 35 2.6283 2.8718 2.0563 2.9605 2.1341 1.7061 1.8659 1.7006 1.9383 1.7067 1.8242 1.8926 1.7154 2.0735 1.9937 1.7126 1.9311 2.2374 2.0283 1.6959 1.9684 1.7005 2.0272 1.7051 1.7096 1.9198 0.9841 0.9667 1.8625 0.9666 1.849 1.7184 1.7102 1.4372 1.0917 1.092 1.0863 0.9881 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 4 6 6 6 7 8 8 8 12 12 16 9 9 9 11 11 27 1 1 1 1 15 15 15 22 22 23 10 10 10 10 11 11 11 13 13 14 1 1 1 1 12 12 12 17 17 18 1 5 3 2 5 4 14 14 14 22 22 24 4 4 2 1 1 1 32 32 33 33 34 1 31 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 10 11 12 14 15 21 21 21 21 21 21 22 26 27 31 31 31 31 31 31 31 31 32 32 6 7 31 32 7 31 32 31 12 16 27 16 27 27 11 27 29 27 29 29 15 22 23 26 22 23 26 23 26 26 11 13 14 28 13 14 28 14 28 28 12 17 18 26 17 18 26 18 26 26 30 19 5 6 21 20 22 24 25 24 25 25 21 6 3 33 34 36 33 34 34 36 36 35 35 77.3203 85.9613 100.2671 89.6123 52.6898 95.6259 117.6645 145.8651 102.1201 106.1002 100.426 110.8669 124.3403 110.4839 108.6114 106.2987 107.2239 115.4651 109.4873 109.4095 86.3808 167.5217 90.8835 81.006 88.5316 100.1354 147.4614 101.2319 97.4415 109.8778 78.914 97.6839 80.8995 155.7065 96.6699 156.1616 94.9835 98.4754 106.4116 98.2468 74.2678 151.406 99.7573 74.8434 98.7197 95.9277 146.7287 108.6019 102.4668 101.1859 106.0396 121.7523 164.1841 125.4581 125.7943 110.5513 110.7305 110.9291 108.1481 110.6409 108.3118 107.9671 124.7625 126.6588 148.8235 82.5348 151.1156 88.7412 111.1445 109.1347 110.6902 109.1028 109.4575 97.8752 106.8746 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A76 A77 A78 A79 7 32 7 32 1 31 1 31 32 36 32 36 4 33 4 33 -1 -1 -2 -2 175.5735 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 220.2473 188.8509 241.9555 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 6 6 6 6 7 7 7 7 31 31 31 31 32 32 32 32 4 4 4 4 7 7 7 7 31 31 31 31 32 32 32 32 4 6 31 30 4 4 4 6 6 6 7 7 7 4 6 8 16 27 8 12 16 9 27 29 9 11 29 1 22 23 26 1 15 23 26 1 15 22 23 11 13 14 28 10 13 14 28 10 11 13 28 1 17 18 26 1 12 17 18 5 5 5 14 24 25 33 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 14 14 14 21 21 21 31 31 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 32 31 31 31 31 31 31 31 31 31 32 32 12 12 12 27 27 27 11 11 11 27 27 27 15 15 15 15 22 22 22 22 26 26 26 26 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 26 26 26 26 21 21 21 22 22 22 32 32 15 22 23 26 15 22 23 26 15 22 23 26 15 22 23 26 12 17 18 26 12 17 18 26 12 17 18 26 12 17 18 26 30 30 30 35 33 34 36 33 34 36 33 34 36 35 35 6 6 6 3 3 3 5 5 5 2 2 2 20 20 20 20 21 21 21 21 6 6 6 6 19 19 19 19 3 3 3 3 21 21 21 21 2 2 2 2 4 4 4 4 22 24 25 4 4 4 35 35 152.2807 86.1503 -107.6189 2.3706 99.6495 33.5191 -160.2502 -50.2606 -114.2011 179.6685 -14.1007 95.8888 -89.2014 -155.3318 10.8989 120.8885 -169.9224 -90.7412 96.6133 -2.44 -75.294 3.8872 -168.7583 92.1884 90.7886 169.9698 -2.6757 -101.729 107.3031 -173.5157 13.8388 -85.2145 -39.9364 -117.0597 -142.3094 -41.7789 -64.6812 55.3297 -174.1334 13.4127 133.4236 -96.0395 33.3454 153.3563 -76.1068 -2.5295 72.911 177.2239 64.5545 -71.0064 172.4719 59.874 -75.8283 74.8528 -165.9137 -41.9294 136.6503 16.1503 -107.8747 27.6415 -163.7583 -62.6099 94.6642 14.2222 -51.6933 -151.7359 96.2066 -4.3154 -72.7909 -171.8047 83.3563 122.4977 27.1618 -70.2502 -160.1481 141.4182 -122.0205 108.7953 -14.8187 -2.2239 30.1738 -98.7143 153.2121 64.5987 -87.0035 163.0964 42.1825 4.041 26.3917 154.7043 -93.1638 -56.069 67.1803 -174.5966 41.8432 -81.5724 160.2714 -54.3697 67.9853 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00061 0.00084 0.00103 0.00258 0.00361 0.00373 0.00441 0.00496 0.00569 0.00759 0.00978 0.01261 0.01338 0.01516 0.01715 0.01943 0.02138 0.02196 0.02339 0.02409 0.02939 0.03191 0.03421 0.03759 0.04005 0.04058 0.04351 0.04831 0.05268 0.05483 0.05598 0.05948 0.06194 0.06575 0.06753 0.06894 0.07099 0.07185 0.07492 0.07859 0.08386 0.08990 0.09218 0.09924 0.10095 0.10714 0.11599 0.12086 0.12385 0.12494 0.12900 0.13055 0.13121 0.13314 0.13591 0.13923 0.14139 0.14377 0.14977 0.15610 0.16379 0.16466 0.16616 0.16935 0.17082 0.17350 0.17998 0.18309 0.18603 0.19030 0.20277 0.21347 0.23787 0.27395 0.28162 0.28354 0.31671 0.33646 0.34036 0.34420 0.35247 0.35326 0.37824 0.40292 0.42595 0.42942 0.43006 0.43965 0.44500 0.44771 0.47374 0.50423 0.50606 0.50933 0.51263 0.51624 0.52973 0.53097 0.79011 0.96301 1.27095 Angle between quadratic step and forces= 78.56 degrees. 1 2 3 0.00120040 0.00000113 0.00000000 0.00000162 0.00000016 0.00000016 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 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 4.96677 5.42695 3.88576 5.59447 4.03289 3.22407 3.52605 3.21370 3.66277 3.22523 3.44725 3.57655 3.24172 3.91844 3.76762 3.23638 3.64917 4.22810 3.83284 3.20473 3.71966 3.21355 3.83094 3.22217 3.23062 3.62799 1.85961 1.82671 3.51955 1.82659 3.49408 3.24739 3.23190 2.71595 2.06303 2.06350 2.05289 1.86721 1.34949 1.50031 1.74999 1.56403 0.91961 1.66899 2.05363 2.54583 1.78233 1.85180 1.75276 1.93499 2.17015 1.92831 1.89563 1.85526 1.87141 2.01525 1.91091 1.90956 1.50763 2.92380 1.58622 1.41382 1.54517 1.74769 2.57369 1.76683 1.70067 1.91773 1.37731 1.70491 1.41196 2.71759 1.68721 2.72553 1.65777 1.71872 1.85723 1.71473 1.29622 2.64253 1.74109 1.30626 1.72298 1.67425 2.56090 1.89546 1.78838 1.76603 1.85074 2.12498 2.86555 2.18966 2.19552 1.92948 1.93261 1.93608 1.88754 1.93105 1.89040 1.88438 2.17752 2.21061 2.59746 1.44050 2.63747 1.54883 1.93984 1.90476 1.93191 1.90420 1.91039 1.70824 1.86531 3.06434 3.84404 3.29607 4.22292 2.65780 1.50361 -1.87830 0.04137 1.73921 0.58502 -2.79689 -0.87721 -1.99319 3.13581 -0.24610 1.67357 -1.55686 -2.71105 0.19022 2.10990 -2.96571 -1.58373 1.68622 -0.04259 -1.31413 0.06784 -2.94539 1.60899 1.58456 2.96653 -0.04670 -1.77551 1.87279 -3.02842 0.24153 -1.48727 -0.69702 -2.04308 -2.48377 -0.72918 -1.12890 0.96569 -3.03920 0.23410 2.32868 -1.67621 0.58199 2.67657 -1.32831 -0.04415 1.27254 3.09314 1.12669 -1.23930 3.01020 1.04500 -1.32345 1.30643 -2.89574 -0.73181 2.38500 0.28188 -1.88277 0.48243 -2.85812 -1.09275 1.65220 0.24822 -0.90222 -2.64829 1.67912 -0.07532 -1.27044 -2.99856 1.45484 2.13799 0.47406 -1.22610 -2.79511 2.46821 -2.12966 1.89884 -0.25864 -0.03881 0.52663 -1.72289 2.67406 1.12746 -1.51850 2.84657 0.73622 0.07053 0.46062 2.70010 -1.62601 -0.97859 1.17252 -3.04729 0.73030 -1.42371 2.79726 -0.94893 1.18657 0.00001 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2.18987 2.19550 1.92936 1.93259 1.93595 1.88762 1.93100 1.89045 1.88445 2.17769 2.21052 2.59794 1.44045 2.63730 1.54912 1.93983 1.90480 1.93198 1.90427 1.91025 1.70824 1.86539 3.06425 3.84411 3.29572 4.22292 2.65814 1.50807 -1.87774 0.04174 1.73977 0.58970 -2.79611 -0.87663 -1.99196 3.14116 -0.24465 1.67482 -1.55595 -2.70601 0.19136 2.11084 -2.96578 -1.58420 1.68594 -0.04296 -1.31416 0.06742 -2.94562 1.60867 1.58415 2.96573 -0.04731 -1.77621 1.87296 -3.02865 0.24149 -1.48740 -0.69710 -2.04312 -2.48489 -0.73054 -1.13053 0.96395 -3.04087 0.23262 2.32710 -1.67771 0.58132 2.67580 -1.32901 -0.04542 1.27112 3.09330 1.12678 -1.23879 3.01049 1.04502 -1.32305 1.30784 -2.89469 -0.73061 2.38446 0.28168 -1.88310 0.48219 -2.85797 -1.09279 1.65145 0.24365 -0.90268 -2.64889 1.67854 -0.07597 -1.27049 -2.99911 1.45410 2.13779 0.47411 -1.22558 -2.79514 2.46726 -2.12975 1.89962 -0.25875 -0.03922 0.52445 -1.72423 2.67279 1.12736 -1.51948 2.84557 0.73552 0.07114 0.46183 2.70156 -1.62453 -0.97813 1.17282 -3.04693 0.73058 -1.42322 2.79766 -0.94940 1.18621 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000015 0.006076 0.001200 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.023813e-07 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 1156 A 1004 A 1004 1661 1156 143 142 5014.3748886641 36 36 36 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 0.000000 3.432240 0.000000 3.239362 3.689991 0.000000 2.628303 5.482740 4.901201 0.000000 4.488530 6.078059 3.815922 3.752190 0.000000 2.871817 3.461216 5.406777 3.441183 5.910017 0.000000 2.056257 2.415274 3.287360 3.221008 4.133875 2.305839 0.000000 4.683944 1.706104 4.688627 6.994595 7.628467 4.751061 4.082538 0.000000 4.941799 4.724520 1.706718 6.490921 4.595656 6.966011 4.762818 5.408394 0.000000 3.462816 5.013532 4.244840 2.346644 2.237414 3.933173 2.682779 6.700516 5.514238 0.000000 3.308997 4.397654 1.824204 3.901304 2.028251 5.135059 2.975192 5.802631 2.868427 2.715633 0.000000 3.033145 1.865904 4.803279 4.825071 6.562143 2.027249 2.453450 2.780141 6.174711 5.006121 5.194539 0.000000 5.637103 6.364547 4.451491 5.074227 1.695870 6.594339 4.703346 7.894556 4.802893 2.982728 2.790843 7.114762 0.000000 5.567997 7.550394 5.684548 3.840866 1.968359 6.538805 5.311395 9.188177 6.556019 2.736295 3.910462 7.672682 2.781075 0.000000 3.243380 6.049774 4.076516 2.073547 2.370360 5.087590 3.930309 7.527341 5.401632 2.513933 2.857084 5.976941 4.026491 2.797210 0.000000 4.634476 1.700617 4.469696 6.136980 6.188823 4.037652 2.943966 2.722522 5.199307 5.076430 4.768406 2.938411 6.033607 7.588066 6.692194 0.000000 4.444510 4.028304 6.485991 4.655619 6.668209 1.705097 3.229265 5.241735 7.876052 4.554223 6.066401 2.839922 6.985652 7.162263 6.291981 3.931549 0.000000 3.582465 4.576698 6.556914 4.133917 7.238951 1.709568 3.819253 5.475001 8.180610 5.320840 6.472519 2.783558 8.122149 7.715721 5.959181 5.432284 2.773028 0.000000 4.167676 5.259285 4.965132 2.969477 2.866493 4.004620 3.022545 6.965329 6.143880 0.966654 3.456392 5.203753 3.143233 3.049859 3.424002 5.042500 4.254332 5.470145 0.000000 2.922700 5.803125 3.513008 2.577028 2.780403 5.240729 3.950215 7.151678 4.848484 3.144256 2.676340 5.838363 4.423871 3.613159 0.966591 6.630898 6.587809 6.031922 4.103108 0.000000 5.698832 7.759614 6.697398 3.405513 3.410503 5.946215 5.371208 9.445757 7.833079 2.793470 4.994946 7.476856 4.099248 1.862466 3.416093 7.755325 6.381372 6.964808 2.748064 4.379075 0.000000 4.595180 7.141010 6.407266 1.993736 3.989100 4.840784 4.748202 8.748330 7.822643 2.788824 5.001120 6.507916 5.118565 3.053763 2.839490 7.468918 5.589351 5.530826 3.023488 3.719316 1.848987 0.000000 3.159089 6.423464 5.810251 1.712617 5.109420 4.217199 4.477804 7.719281 7.438279 4.041468 5.146032 5.506857 6.601659 5.069179 2.912474 7.371085 5.637471 4.232388 4.672505 3.102350 4.588997 2.870227 0.000000 6.157454 7.509066 7.078073 4.170836 4.036928 5.722542 5.263341 9.210624 8.147261 2.917617 5.391734 7.261253 4.114426 2.950997 4.582876 7.160342 5.693121 6.928715 2.299249 5.489984 1.718445 2.934607 5.599956 0.000000 7.229095 9.456651 8.261705 4.768410 4.788909 7.451380 7.057497 11.137556 9.334719 4.500314 6.548264 9.091003 5.400356 2.894476 4.686778 9.449655 7.836029 8.294403 4.419430 5.630088 1.710248 2.886307 5.576459 2.773295 0.000000 3.008336 4.824568 5.573288 1.931060 4.873092 1.919848 2.757234 6.329327 7.173113 2.785836 4.744120 3.782014 5.749939 5.024341 3.844451 5.251964 2.829578 2.807464 2.882011 4.287067 4.180910 2.949786 2.985134 4.190425 5.595545 0.000000 3.123432 1.938252 1.892628 5.315300 5.110834 4.546272 2.712655 2.804366 2.882359 4.760683 3.143036 3.364329 5.531475 6.854864 5.205951 2.992643 5.468837 5.665128 5.275752 4.751035 7.495569 7.009996 6.219633 7.563124 9.164866 5.351343 0.000000 5.351128 7.145086 4.116108 4.829500 1.700536 7.285868 5.440497 8.536173 4.522249 3.851444 2.757691 7.759212 2.719817 2.779660 2.912924 7.434243 8.218770 8.477243 4.550065 2.978253 4.533668 5.074959 5.817102 5.475628 5.556191 6.272644 5.807206 0.000000 3.179557 4.648006 1.715444 4.937906 4.527168 5.894820 4.180501 5.415007 2.754906 5.030986 2.891079 5.359491 5.591984 6.172170 3.980119 5.806099 7.273167 6.674377 5.900297 3.124145 7.162503 6.572961 5.347266 7.874346 8.590807 5.953538 2.946635 4.424477 0.000000 2.512920 3.235698 3.302874 2.925466 3.269400 2.902129 0.984066 4.927321 4.692426 1.778529 2.450493 3.411226 3.791139 4.401130 3.391269 3.433592 3.632464 4.463726 2.141354 3.580764 4.541398 4.170261 4.428003 4.426634 6.246766 2.734609 3.213775 4.706767 4.308985 0.000000 2.960465 5.447512 5.661378 4.294887 7.089874 4.321878 4.803123 6.044318 7.237772 6.089783 6.079023 4.412535 8.450660 7.827103 5.182853 6.948485 5.982394 3.676492 6.757704 4.740686 7.684067 6.100645 3.445238 8.382276 8.911051 4.627058 5.391383 7.642954 4.814422 5.382903 0.000000 2.134114 5.218541 4.617391 3.374389 5.797521 4.300336 4.174779 6.080459 6.207875 5.076559 4.873370 4.533234 7.237294 6.585807 3.857294 6.630592 6.002609 4.179650 5.859015 3.334062 6.659138 5.216209 2.698266 7.495420 7.908359 4.209097 4.765808 6.238831 3.703715 4.563008 1.437216 0.000000 3.019331 5.324441 6.061760 4.033703 7.186081 3.596144 4.566445 6.018302 7.705696 5.870052 6.290679 3.983604 8.469112 7.782502 5.330061 6.698985 5.184000 2.691310 6.415096 5.068819 7.401420 5.754712 3.267253 7.951405 8.626692 3.973599 5.613617 7.952719 5.477362 5.170238 1.091709 2.095085 0.000000 3.951935 6.521630 6.521403 4.964203 7.825290 5.304984 5.853717 7.038767 8.049335 6.933645 6.929854 5.475317 9.275041 8.438464 5.756841 8.038233 6.942285 4.483394 7.625860 5.296640 8.272729 6.617245 3.794171 9.103771 9.360797 5.451376 6.384714 8.239287 5.480343 6.378973 1.091955 2.070461 1.796264 0.000000 2.471559 5.797064 5.093209 2.792130 5.580633 4.352582 4.381111 6.820835 6.710077 4.793199 5.004803 4.999329 7.097897 6.085155 3.422828 7.069235 6.012273 4.211316 5.559976 3.078381 6.008866 4.463663 1.782533 6.956413 7.142794 3.850668 5.401410 6.056145 4.266209 4.611070 1.966302 0.988085 2.300939 2.358306 0.000000 3.131006 4.988518 5.455469 5.005078 7.454456 4.511896 4.840019 5.318152 6.932825 6.517515 6.177814 4.100010 8.711725 8.413181 5.765591 6.597937 6.118654 3.943001 7.177774 5.227362 8.393543 6.910738 4.397795 8.987805 9.719872 5.183564 4.950569 7.987628 4.627687 5.546481 1.086344 2.042299 1.774323 1.778426 2.847110 0.000000 CH7Mo6O21Pt(2-,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 0 1118.7161000000003 AuxInfo=1/1/N:31,32;2;3;6;21;4;5;10;15;7;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1/CRV:;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;/rA:36nPtMoMoMoMoMoO3O1O1OOOO1OOO1O1O1HHMoOO1O1O1OOO1O1HCO3HHHH/rB:;;s1;;s1;s1s6;s2;s3;s5;s3s5;s2s6;s5;s5;s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4s6;s2s3;s5;s3;s7;;s1s31;s31;s31;s32;s31;/rC:-1.1579,-.3673,1.1023;-3.4081,.3806,-1.379;-1.3132,2.8027,.4542;1.277,-1.3348,.8941;2.343,2.0466,-.3343;-1.4686,-2.4391,-.862;-1.096,-.165,-.943;-5.0934,.6086,-1.2425;-1.5436,4.4584,.1098;1.5782,.0454,-.9796;.3421,2.3107,-.1338;-3.2121,-1.4048,-.8735;2.4805,2.7441,-1.8739;4.0376,1.0453,-.317;1.9328,.5499,1.4575;-3.0359,.5884,-3.0253;-1.4781,-2.9797,-2.4791;-2.0228,-3.7081,.1406;1.7828,-.3206,-1.8506;1.268,.9915,2.0028;4.2354,-.7677,-.6945;3.1569,-1.7874,.4081;1.1414,-2.0785,2.4308;3.8913,-1.0919,-2.3466;5.8643,-1.1984,-.4006;.4045,-2.4231,-.4413;-2.7653,1.8873,-.3429;2.7645,3.2586,.7817;-1.392,2.6226,2.1583;-.1884,.1485,-1.1579;-2.1696,-1.9697,3.3768;-1.1932,-.938,3.1584;-2.0378,-2.7923,2.6712;-2.0889,-2.327,4.4054;-.3057,-1.3708,3.1941;-3.1485,-1.524,3.2243;/R:/0/N:31,3,2,21,5,4,6,9,29,8,16,24,25,10,13,28,15,23,17,18,32,27,11,14,22,12,26,7,1/E:(8,9)(10,11)(12,13)(15,16)(19,20)/CRV:8.1,9.1,10.1,11.1,12.1,13.1,15.1,16.1,18.1,19.1,20.1,21.3,28.3 0.0945713 0.0586511 0.0477244 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 78. 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= 1126 1114 1114 1116 1126 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -2152.77763171712 -2152.77763171708 0.000000000036 -2152.77763172 2 0.7555 1.797934715133e+03 -1.501098430517e+04 6.045897069661e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761235372 LenY= 14759897880 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. 0.7555 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 10995 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.46D-13 1.00D-09 XBig12= 2.41D+03 1.17D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.46D-13 1.00D-09 XBig12= 2.68D+03 4.31D+00. 108 vectors produced by pass 2 Test12= 2.46D-13 1.00D-09 XBig12= 5.30D+01 4.16D-01. 108 vectors produced by pass 3 Test12= 2.46D-13 1.00D-09 XBig12= 1.71D+00 4.58D-02. 108 vectors produced by pass 4 Test12= 2.46D-13 1.00D-09 XBig12= 3.08D-02 7.37D-03. 108 vectors produced by pass 5 Test12= 2.46D-13 1.00D-09 XBig12= 3.26D-04 7.09D-04. 108 vectors produced by pass 6 Test12= 2.46D-13 1.00D-09 XBig12= 3.16D-06 7.46D-05. 90 vectors produced by pass 7 Test12= 2.46D-13 1.00D-09 XBig12= 2.58D-08 5.40D-06. 35 vectors produced by pass 8 Test12= 2.46D-13 1.00D-09 XBig12= 2.41D-10 6.83D-07. 9 vectors produced by pass 9 Test12= 2.46D-13 1.00D-09 XBig12= 2.71D-12 5.93D-08. 3 vectors produced by pass 10 Test12= 2.46D-13 1.00D-09 XBig12= 5.03D-14 7.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 893 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 378.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 453.167 -7.528 361.554 -0.271 2.400 319.375 979.372 -28.585 832.906 -4.509 11.422 939.798 -0.0215 -2.500 -0.892 -0.834 -0.0596 -0.3121 0.9482 0.0202 2.354 0.840 0.785 0.9967 -0.0710 0.0392 -0.5159 -0.0417 0.8556 0.3761 0.8863 0.27 0.7697 -0.4611 0.4416 -0.0015 -6.0E-4 0.0022 0.054 0.022 -0.075 0.019 0.008 -0.027 0.018 0.007 -0.025 2 Mo 95 -0.1435 -0.0057 0.9896 0.8528 0.5067 0.1265 -0.5022 0.8621 -0.0678 -0.0014 -0.001 0.0024 0.048 0.036 -0.084 0.017 0.013 -0.03 0.016 0.012 -0.028 3 Mo 95 0.1023 -0.4191 0.9022 -0.175 0.8852 0.431 0.9792 0.2019 -0.0172 -0.2499 0.121 0.1289 8.729 -4.227 -4.502 3.115 -1.508 -1.606 2.912 -1.41 -1.502 4 Mo 95 0.0271 0.3764 0.9261 0.9705 -0.2321 0.0659 0.2397 0.8969 -0.3716 -0.0029 -0.0021 0.005 0.101 0.073 -0.174 0.036 0.026 -0.062 0.034 0.024 -0.058 5 Mo 95 -0.2559 -0.5248 0.8119 -0.5078 0.7876 0.3491 0.8226 0.323 0.468 -0.0163 0.0023 0.014 0.568 -0.079 -0.488 0.203 -0.028 -0.174 0.189 -0.026 -0.163 6 Mo 95 -0.6817 0.0897 0.7261 0.2252 0.97 0.0916 0.6961 -0.226 0.6815 -0.0069 -0.0042 0.0111 0.498 0.307 -0.805 0.178 0.109 -0.287 0.166 0.102 -0.269 7 O 17 -0.2872 0.2482 0.9251 0.8785 -0.3168 0.3577 0.3819 0.9154 -0.1271 -0.0027 -0.0012 0.0039 0.197 0.088 -0.285 0.07 0.031 -0.102 0.066 0.029 -0.095 8 O 17 0.9216 0.3506 -0.1664 0.0014 0.4259 0.9048 -0.3881 0.8341 -0.392 -0.0015 -0.001 0.0025 0.106 0.071 -0.177 0.038 0.025 -0.063 0.035 0.024 -0.059 9 O 17 0.7486 0.5952 0.2922 -0.663 0.6705 0.333 0.0023 -0.443 0.8965 -0.006 -0.0057 0.0117 0.432 0.412 -0.843 0.154 0.147 -0.301 0.144 0.137 -0.281 10 O 17 -0.5107 0.0721 0.8567 0.6206 0.7206 0.3093 -0.5951 0.6896 -0.4128 -0.0035 8.0E-4 0.0027 0.251 -0.055 -0.197 0.09 -0.02 -0.07 0.084 -0.018 -0.066 11 O 17 0.7434 -0.4758 -0.4701 0.2042 0.8307 -0.5179 0.6369 0.2891 0.7147 -0.0151 -0.0131 0.0282 1.096 0.945 -2.04 0.391 0.337 -0.728 0.365 0.315 -0.681 12 O 17 0.928 -0.3514 -0.1242 0.354 0.7267 0.5887 -0.1166 -0.5903 0.7988 -0.0032 -3.0E-4 0.0035 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-0.507229 -1.167939 65 0.305332e+00 -0.515227 -1.186354 66 0.239022e+00 -0.621562 -1.431199 0.291623e+17 16.464822 37.911653 1 0.844794e+01 0.926751 2.133922 2 0.644305e+01 0.809092 1.863002 3 0.542389e+01 0.734311 1.690813 4 0.531985e+01 0.725899 1.671445 5 0.457305e+01 0.660206 1.520181 6 0.406846e+01 0.609430 1.403264 7 0.372177e+01 0.570749 1.314198 8 0.352884e+01 0.547632 1.260970 9 0.338579e+01 0.529660 1.219586 10 0.308379e+01 0.489085 1.126160 11 0.292158e+01 0.465617 1.072124 12 0.282800e+01 0.451480 1.039571 13 0.269570e+01 0.430672 0.991660 14 0.254928e+01 0.406418 0.935812 15 0.244679e+01 0.388597 0.894777 16 0.235823e+01 0.372586 0.857911 17 0.223280e+01 0.348850 0.803258 18 0.215470e+01 0.333388 0.767653 19 0.198691e+01 0.298179 0.686583 20 0.191112e+01 0.281287 0.647688 21 0.188557e+01 0.275443 0.634230 22 0.182193e+01 0.260533 0.599898 23 0.177520e+01 0.249248 0.573916 24 0.174790e+01 0.242516 0.558415 25 0.170452e+01 0.231602 0.533282 26 0.167389e+01 0.223727 0.515151 27 0.164712e+01 0.216726 0.499031 28 0.163547e+01 0.213643 0.491931 29 0.161327e+01 0.207706 0.478261 30 0.160219e+01 0.204714 0.471372 31 0.158106e+01 0.198949 0.458098 32 0.155755e+01 0.192441 0.443111 33 0.152711e+01 0.183871 0.423380 34 0.148580e+01 0.171960 0.395954 35 0.148543e+01 0.171853 0.395706 36 0.146612e+01 0.166169 0.382618 37 0.142003e+01 0.152297 0.350678 38 0.138895e+01 0.142687 0.328550 39 0.135414e+01 0.131664 0.303169 40 0.133677e+01 0.126056 0.290254 41 0.132666e+01 0.122759 0.282663 42 0.131411e+01 0.118630 0.273156 43 0.130411e+01 0.115315 0.265522 44 0.129689e+01 0.112904 0.259972 45 0.127824e+01 0.106614 0.245487 46 0.126524e+01 0.102173 0.235261 47 0.125088e+01 0.097216 0.223849 48 0.124736e+01 0.095991 0.221027 49 0.123124e+01 0.090343 0.208022 50 0.122636e+01 0.088619 0.204052 51 0.122403e+01 0.087793 0.202152 52 0.121333e+01 0.083977 0.193365 53 0.120704e+01 0.081723 0.188174 54 0.120184e+01 0.079848 0.183857 55 0.118262e+01 0.072844 0.167729 56 0.116890e+01 0.067777 0.156062 57 0.116336e+01 0.065715 0.151315 58 0.113210e+01 0.053885 0.124075 59 0.112141e+01 0.049765 0.114588 60 0.111123e+01 0.045805 0.105471 61 0.110570e+01 0.043636 0.100476 62 0.109783e+01 0.040534 0.093332 63 0.109189e+01 0.038180 0.087912 64 0.108883e+01 0.036962 0.085107 65 0.108586e+01 0.035772 0.082369 66 0.105419e+01 0.022921 0.052777 0.200000e+01 0.301030 0.693147 0.150762e+10 9.178293 21.133800 0.533433e+08 7.727080 17.792259 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6791 -2.4741 7.6176 8.8139 -413.8101 -366.3438 -316.0180 5.9366 -12.0297 -13.5572 -48.4194 -0.9531 49.3726 5.9366 -12.0297 -13.5572 -232.3992 -94.6467 139.5045 -4.8634 12.6373 141.4372 -27.3407 -17.6891 32.8610 18.1298 -14947.7387 -7744.9026 -3636.0869 409.7332 -170.0633 -101.9643 -91.7037 -127.4978 -123.9735 -3492.7921 -2793.0316 -1824.9945 -56.9702 -33.8159 67.9555 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -2152.7776317 0.755453 0. 0.750026 5.059E-9 1.778E-5 0.1563527 0.1951283 -36.8773236,-0.5462762,37.4235998,3.1472433,-4.8833794,-10.4332057 C01 [X(C1H7Mo6O21Pt1)] -1.2686026 -1.0022666 3.0676912 -0.539574 0.1324071 0.1047868 0.1062369 -0.0450514 -0.3506493 0.0248582 -0.3648098 0.711049 2.9880159 -0.1795117 0.3122609 -0.5339655 2.7227458 -0.036181 0.766674 0.0223516 2.0408814 2.7960465 -0.0043237 0.112197 -0.3848081 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