Gaussian 16 GINC-O0580 RABBANI15 Checking optimization ES64L-G16RevA.03 3-Aug-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 37 37 143 145 1010 (5D, 7F) def2TZVP 105 105 C1[X(H8Mo6O22Pt)] C1[X(H8Mo6O22Pt)] UM06L def2TZVP FOpt #p opt freq m06l/Def2TZVP scf=(xqc,intrep,maxconventionalcycle=350) 1122.7048000000002 -2 3 AuxInfo=1/0/N:2;3;4;5;6;24;7;8;11;14;17;9;10;12;13;15;16;18;19;20;25;26;27;28;29;30;31;32;1;36/CRV:;;;;;;;;3*1.1;;;;;;;;;;;;;;;;;;;/rA:37nPtMoMoMoMoMoOOO1O1O3OOO3O1OO3O1OO1HHHMoOO1O1O1O1OO1O1HHHHH/rB:;;;;s1;;;s2;s3;s1s5;s3s5;s2s6;s4s6;s5;s5;s1;s2;s4s6;s6;s11;s8;s17;s16s17;s4s24;s4;s24;s24;s4;s2s3;s5;s3;s7;s8;s14;s1;s7;/rC:-.563,-.251,-1.676;2.816,-2.175,.556;3.474,1.387,.924;-3.305,-.914,1.18;.605,2.694,-1.16;-.871,-2.435,-.383;1.095,-.467,2.038;1.811,-5.079,-1.971;3.667,-3.165,-.551;3.126,1.503,2.592;-.103,1.078,.09;2.245,2.322,-.061;1.071,-2.298,.112;-2.995,-2.263,-.427;1.143,4.276,-1.491;-1.142,3.119,-.816;-2.451,.548,-.782;3.125,-2.799,2.114;-1.344,-1.843,1.295;-.839,-4.019,-1.024;.422,.641,.783;2.445,-4.46,-1.583;-3.186,.696,-1.387;-2.033,2.223,.747;-2.522,.667,1.822;-4.742,-.451,.366;-1.196,3.066,1.969;-3.542,2.979,.547;-3.872,-1.746,2.545;3.539,-.403,.367;.701,1.817,-2.635;5.018,2.066,.676;.258,-.979,2.045;.949,-4.757,-1.67;-3.462,-1.956,-1.21;-.917,-1.155,-2.915;1.209,-.06,2.903;/R:/0/N:3,2,5,4,24,6,10,32,9,18,15,31,26,29,27,28,20,30,12,13,16,25,14,19,11,17,1;7;8/E:(7,8)(9,10)(11,12)(13,14)(15,16);;/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,23.3,25.3,26.3;; g16 /usr/local/gaussian/g16a03/g16/l1.exe "/tmp/slurmtmp.32327094/Gau-10336.inp" -scrdir="/tmp/slurmtmp.32327094/" 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 37 195 98 98 98 98 98 16 16 16 16 16 16 16 16 16 16 16 16 16 16 1 1 1 98 16 16 16 16 16 16 16 16 1 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 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 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 0 0 1 1 1 0 0 0 0 0 0 0 0 0 1 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 -0.0000000 (Enter /usr/local/gaussian/g16a03/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 8 8 9 11 14 16 17 20 24 24 24 6 17 36 9 13 18 30 10 12 30 32 14 19 25 26 29 11 12 15 16 31 13 14 19 20 21 33 37 22 34 22 21 35 24 23 34 25 27 28 2.5567 2.2366 1.5741 1.7117 1.8048 1.7065 1.9231 1.7079 1.8316 1.8758 1.7048 2.1209 2.173 1.8774 1.7152 1.6962 2.1622 2.0089 1.7034 1.8306 1.7187 2.0088 2.1314 1.8412 1.7091 1.8043 0.9812 0.9627 0.9673 0.9682 2.058 0.9731 0.962 2.0099 0.9634 2.0393 1.9534 1.7043 1.6996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 17 9 9 9 13 13 18 10 10 10 12 12 30 14 14 14 14 19 19 19 25 25 26 11 11 11 11 12 12 12 15 15 16 1 1 1 1 13 13 13 14 14 19 21 21 33 22 2 5 3 4 4 6 5 1 4 6 16 16 16 25 25 27 4 2 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 7 7 8 9 11 12 14 14 14 16 17 19 20 24 24 24 24 24 24 25 30 17 36 36 13 18 30 18 30 30 12 30 32 30 32 32 19 25 26 29 25 26 29 26 29 29 12 15 16 31 15 16 31 16 31 31 13 14 19 20 14 19 20 19 20 20 33 37 37 34 22 21 5 6 35 35 24 23 6 34 25 27 28 27 28 28 24 3 90.0759 83.1306 109.2663 106.3906 106.7945 106.4071 112.0089 113.7103 111.0125 110.7215 111.2162 107.4313 110.5296 109.0349 107.7873 68.6706 137.2014 86.2482 110.281 88.0258 153.7142 92.8302 106.5216 106.0987 103.5485 79.2021 155.4837 75.6637 97.6465 91.1713 135.9949 109.2324 97.0255 106.8273 109.4538 87.1282 92.3312 102.5446 126.8543 164.3621 90.1061 97.9049 74.7433 94.9167 130.1381 90.4136 114.1733 108.3726 104.2425 113.1445 124.7992 159.4687 100.4478 110.046 121.7572 117.756 116.608 108.7279 118.0745 153.3834 96.8558 95.9574 97.0283 101.3508 107.4817 125.9439 146.8314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A68 A69 A70 A71 A72 A73 A74 A75 2 7 8 8 2 7 8 8 13 21 22 34 13 21 22 34 6 11 9 20 6 11 9 20 5 4 1 2 5 4 1 2 -1 -1 -1 -1 -2 -2 -2 -2 179.9975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 167.5465 178.5317 178.3181 179.9757 185.2711 173.3107 179.1584 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 17 17 17 17 36 36 36 36 6 36 9 9 9 9 18 18 18 18 30 30 30 30 13 18 30 9 13 18 10 30 32 10 12 32 19 19 25 25 26 26 29 29 14 25 26 29 14 19 26 29 12 15 16 31 11 15 16 31 11 12 15 31 1 1 13 13 19 19 20 20 1 13 14 20 1 13 14 19 33 37 21 34 22 5 5 5 16 27 28 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 16 16 16 24 24 24 6 6 6 6 6 6 6 6 17 17 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 30 30 30 12 12 12 30 30 30 14 14 14 14 14 14 14 14 19 19 19 19 25 25 25 25 11 11 11 11 12 12 12 12 16 16 16 16 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 11 11 33 9 20 24 24 24 25 25 25 13 14 19 20 13 14 19 20 23 23 1 14 19 20 1 14 19 20 1 14 19 20 22 22 22 3 3 3 5 5 5 2 2 2 6 35 6 35 6 35 6 35 6 6 6 6 24 24 24 24 21 21 21 21 3 3 3 3 24 24 24 24 4 35 4 35 4 35 4 35 4 4 4 4 34 34 34 34 5 5 37 2 6 25 27 28 4 4 4 -133.9612 30.3939 -44.4919 128.3096 116.6373 -79.0076 -153.8934 18.9081 -113.4861 -30.7385 -97.27 174.3604 160.1753 29.5512 146.3876 58.018 43.8329 -86.7912 19.5142 -68.8554 -83.0405 146.3354 -15.2037 104.585 -136.7743 179.1904 62.4083 -64.9756 -94.1991 29.4991 147.8107 35.9405 -87.4718 153.4578 -18.4549 -148.0226 43.1123 -86.4555 153.5163 23.9485 -103.4187 127.0135 22.3667 -120.9191 4.0229 133.0537 46.6454 101.693 -56.0568 -165.9301 1.5966 -66.8089 -141.9675 109.8211 30.3643 -172.3358 86.2872 -64.0477 18.6025 -38.5134 -137.5601 111.7772 -81.2246 40.3807 6.4493 128.0546 21.145 142.7503 151.4747 -86.92 67.5521 154.6337 -21.4452 -104.9116 70.2167 -22.1252 166.8493 -118.99 -174.1603 77.3677 -115.7154 7.8129 14.8746 -49.2173 71.7801 -179.7532 -50.5602 -171.5227 78.9983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1162 A 1010 A 1669 1162 5028.4582187946 37 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 78 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00165 0.00212 0.00231 0.00350 0.00408 0.00550 0.00638 0.00801 0.00886 0.00964 0.01113 0.01286 0.01338 0.01431 0.01828 0.01987 0.02194 0.02225 0.02751 0.03280 0.03698 0.03885 0.04461 0.04848 0.04927 0.05368 0.05625 0.05730 0.06360 0.06690 0.07051 0.07366 0.07847 0.08369 0.08549 0.08975 0.09863 0.09946 0.10367 0.10912 0.11215 0.11425 0.11820 0.12327 0.12628 0.13226 0.13475 0.13758 0.13944 0.14469 0.15035 0.15176 0.15437 0.16139 0.16536 0.16911 0.17079 0.17174 0.17381 0.17759 0.18172 0.18618 0.18711 0.19726 0.20377 0.21168 0.21581 0.22234 0.22778 0.23794 0.25051 0.25167 0.26062 0.26138 0.27173 0.28917 0.31825 0.33442 0.34964 0.37245 0.42300 0.43579 0.43761 0.44118 0.44822 0.44972 0.45220 0.46154 0.46527 0.47964 0.49720 0.51960 0.52229 0.52790 0.53356 0.54364 0.55089 0.55596 0.56487 0.77501 1.15051 1.67277 2.77754 5.82299 -1.59391627e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 4.86461 4.20041 2.97634 3.23313 3.45754 3.21733 3.62974 3.23622 3.43918 3.56140 3.22084 4.00202 4.13462 3.54491 3.24229 3.20368 4.19584 3.79107 3.21675 3.58915 3.21475 3.78178 4.04599 3.47800 3.22019 3.44870 1.86456 1.82417 1.82723 1.82810 3.94681 1.83732 1.81782 3.72697 1.82036 3.91476 3.71281 3.24000 3.21146 1.58442 1.54130 1.86860 1.81447 1.84582 1.81647 1.98176 2.01269 1.96816 1.94126 1.92649 1.87985 1.92624 1.91101 1.87723 1.18804 2.38050 1.51544 1.93123 1.53316 2.68574 1.61240 1.86650 1.84935 1.80804 1.33729 2.59214 1.25607 1.82325 1.66032 2.49184 1.79106 1.76701 1.86731 1.81738 1.50432 1.57100 1.80059 2.25743 2.88497 1.62213 1.71408 1.29311 1.66127 2.21185 1.53915 2.08947 1.90731 1.81812 1.88781 2.03936 2.98905 1.76488 1.93130 2.12702 1.89659 2.03044 1.90525 2.00724 2.62173 1.64847 1.74519 1.71613 1.76518 1.89894 2.19661 2.48186 3.32136 2.90833 3.12331 3.14116 3.53531 3.10849 3.00889 3.14501 -2.32919 0.56430 -0.72115 2.25235 2.08566 -1.30403 -2.58949 0.38401 -2.04100 -0.49687 -1.70305 2.77654 2.78782 0.58347 2.63053 0.82694 0.83822 -1.36613 0.44124 -1.36235 -1.35107 2.72776 -0.45901 1.63295 -2.57274 2.97059 0.99503 -1.32059 -1.31257 0.83185 2.89503 0.93839 -1.21463 2.98478 -0.32484 -2.60210 0.74360 -1.53366 2.68802 0.41076 -1.79162 2.21431 0.39594 -2.09598 0.10048 2.33904 0.77264 1.72296 -1.03636 -2.95690 0.12942 -1.22731 -2.65863 1.87163 0.05723 2.66090 0.63264 -1.72500 0.77925 0.18877 -1.80696 2.54013 -1.43518 0.71261 -0.12841 2.01938 0.37468 2.52247 2.58718 -1.54822 1.12745 2.64192 -0.37683 -1.85200 1.36796 -0.23432 3.01344 -1.97832 2.85498 0.95821 -2.11107 0.10997 0.31443 -1.30984 0.70366 2.62345 -0.82280 -2.81998 1.52329 0.00000 0.00001 0.00002 -0.00000 0.00001 0.00000 0.00003 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 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-0.00010 0.00006 0.00014 0.00006 0.00002 0.00005 0.00013 0.00005 0.00001 0.00003 0.00010 0.00002 -0.00001 -0.00008 -0.00002 -0.00012 0.00016 0.00023 0.00007 0.00003 0.00000 -0.00005 -0.00012 -0.00011 -0.00005 0.00003 0.00007 -0.00018 -0.00013 -0.00010 -0.00006 -0.00005 -0.00001 -0.00002 -0.00010 -0.00036 -0.00012 0.00030 0.00016 0.00019 0.00016 -0.00026 0.00002 -0.00022 -0.00024 -0.00012 0.00003 -0.00006 -0.00004 0.00007 0.00001 -0.00001 -0.00001 -0.00004 -0.00014 0.00012 0.00003 -0.00002 -0.00012 0.00002 -0.00007 -0.00001 0.00005 0.00003 0.00003 0.00028 0.00020 0.00023 0.00023 -0.00017 -0.00013 0.00024 0.00016 -0.00032 0.00009 0.00005 0.00005 -0.00029 -0.00023 -0.00028 0.00005 0.00011 0.00002 -0.00001 -0.00002 0.00001 0.00007 0.00002 0.00001 -0.00003 -0.00001 -0.00024 0.00061 0.00006 -0.00006 -0.00001 0.00014 -0.00001 -0.00000 -0.00007 -0.00000 -0.00006 0.00038 -0.00019 0.00004 -0.00026 -0.00005 0.00002 0.00001 0.00001 -0.00050 0.00002 0.00000 0.00009 -0.00000 -0.00017 -0.00011 -0.00001 0.00001 -0.00001 0.00005 0.00001 -0.00008 -0.00001 0.00005 0.00017 -0.00009 -0.00005 0.00003 0.00006 0.00001 -0.00008 -0.00004 0.00002 0.00003 -0.00001 0.00029 -0.00015 -0.00017 0.00033 -0.00024 0.00002 -0.00003 0.00001 0.00004 -0.00006 -0.00002 0.00002 -0.00013 0.00008 0.00001 0.00013 0.00004 -0.00011 0.00015 -0.00007 0.00006 -0.00014 0.00021 0.00013 -0.00007 0.00006 -0.00012 0.00004 0.00002 -0.00075 0.00008 0.00001 0.00007 0.00022 -0.00011 -0.00000 -0.00002 -0.00033 0.00025 -0.00022 -0.00012 -0.00009 -0.00008 0.00015 -0.00009 0.00001 0.00007 -0.00006 -0.00006 -0.00005 -0.00029 0.00023 0.00005 0.00018 -0.00014 -0.00008 -0.00010 0.00004 -0.00023 -0.00003 -0.00006 -0.00026 -0.00024 -0.00004 -0.00008 -0.00027 -0.00053 -0.00048 -0.00010 -0.00002 -0.00018 -0.00023 -0.00021 -0.00013 -0.00029 -0.00034 -0.00028 -0.00019 -0.00035 -0.00040 0.00023 0.00038 0.00034 0.00034 0.00045 0.00033 0.00177 0.00181 0.00176 -0.00055 -0.00058 -0.00050 -0.00002 0.00039 -0.00027 0.00014 0.00007 0.00048 0.00018 0.00059 0.00007 -0.00002 0.00007 0.00001 0.00052 0.00036 0.00006 0.00006 -0.00009 0.00007 -0.00020 -0.00008 -0.00140 -0.00144 -0.00154 -0.00143 -0.00042 -0.00029 -0.00031 -0.00037 0.00002 -0.00022 0.00013 -0.00011 0.00010 -0.00013 0.00017 -0.00006 -0.00009 0.00010 -0.00001 0.00012 0.00030 0.00019 0.00009 0.00006 0.00037 0.00028 0.00079 0.00013 -0.00041 0.00036 0.00061 0.00056 -0.00033 -0.00061 -0.00057 4.86467 4.20052 2.97636 3.23312 3.45752 3.21734 3.62981 3.23624 3.43920 3.56136 3.22083 4.00178 4.13523 3.54497 3.24223 3.20366 4.19599 3.79107 3.21675 3.58908 3.21475 3.78172 4.04637 3.47780 3.22024 3.44844 1.86451 1.82418 1.82724 1.82811 3.94631 1.83734 1.81783 3.72705 1.82035 3.91459 3.71269 3.23999 3.21147 1.58441 1.54135 1.86861 1.81439 1.84581 1.81653 1.98193 2.01260 1.96810 1.94130 1.92655 1.87986 1.92616 1.91097 1.87725 1.18807 2.38049 1.51573 1.93108 1.53299 2.68607 1.61216 1.86652 1.84932 1.80805 1.33733 2.59207 1.25606 1.82327 1.66019 2.49192 1.79106 1.76714 1.86735 1.81727 1.50447 1.57093 1.80066 2.25730 2.88518 1.62225 1.71402 1.29317 1.66114 2.21189 1.53917 2.08871 1.90738 1.81813 1.88788 2.03958 2.98894 1.76488 1.93128 2.12669 1.89684 2.03022 1.90513 2.00715 2.62166 1.64861 1.74509 1.71614 1.76525 1.89888 2.19655 2.48181 3.32108 2.90856 3.12336 3.14133 3.53517 3.10842 3.00879 3.14505 -2.32942 0.56428 -0.72121 2.25210 2.08542 -1.30407 -2.58956 0.38375 -2.04153 -0.49735 -1.70315 2.77653 2.78764 0.58324 2.63032 0.82682 0.83793 -1.36647 0.44096 -1.36254 -1.35143 2.72736 -0.45878 1.63332 -2.57240 2.97093 0.99548 -1.32025 -1.31080 0.83365 2.89679 0.93784 -1.21521 2.98428 -0.32486 -2.60171 0.74333 -1.53351 2.68809 0.41124 -1.79144 2.21490 0.39601 -2.09600 0.10056 2.33905 0.77316 1.72332 -1.03630 -2.95684 0.12933 -1.22724 -2.65883 1.87155 0.05582 2.65946 0.63110 -1.72643 0.77883 0.18848 -1.80728 2.53976 -1.43516 0.71239 -0.12828 2.01927 0.37478 2.52234 2.58735 -1.54828 1.12736 2.64202 -0.37684 -1.85188 1.36826 -0.23413 3.01353 -1.97825 2.85535 0.95849 -2.11028 0.11010 0.31402 -1.30948 0.70427 2.62402 -0.82313 -2.82059 1.52273 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000016 0.001469 0.000376 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.038222e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 8 8 9 11 14 16 17 20 24 24 24 6 17 36 9 13 18 30 10 12 30 32 14 19 25 26 29 11 12 15 16 31 13 14 19 20 21 33 37 22 34 22 21 35 24 23 34 25 27 28 2.5742 2.2228 1.575 1.7109 1.8297 1.7025 1.9208 1.7125 1.8199 1.8846 1.7044 2.1178 2.1879 1.8759 1.7157 1.6953 2.2203 2.0061 1.7022 1.8993 1.7012 2.0012 2.141 1.8405 1.7041 1.825 0.9867 0.9653 0.9669 0.9674 2.0886 0.9723 0.9619 1.9722 0.9633 2.0716 1.9647 1.7145 1.6994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 17 9 9 9 13 13 18 10 10 10 12 12 30 14 14 14 14 19 19 19 25 25 26 11 11 11 11 12 12 12 15 15 16 1 1 1 1 13 13 13 14 14 19 21 21 33 22 2 5 3 4 4 6 5 1 4 6 16 16 16 25 25 27 4 2 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 7 7 8 9 11 12 14 14 14 16 17 19 20 24 24 24 24 24 24 25 30 17 36 36 13 18 30 18 30 30 12 30 32 30 32 32 19 25 26 29 25 26 29 26 29 29 12 15 16 31 15 16 31 16 31 31 13 14 19 20 14 19 20 19 20 20 33 37 37 34 22 21 5 6 35 35 24 23 6 34 25 27 28 27 28 28 24 3 90.7805 88.31 107.0627 103.9618 105.7577 104.0762 113.5467 115.3185 112.767 111.2263 110.3798 107.7076 110.3655 109.4928 107.5571 68.0695 136.3927 86.8283 110.6513 87.8436 153.8818 92.3837 106.9426 105.9598 103.5928 76.6209 148.5186 71.9678 104.4647 95.1293 142.7717 102.6201 101.242 106.9891 104.1283 86.191 90.0115 103.1664 129.3414 165.2966 92.941 98.2097 74.0897 95.1835 126.7296 88.1866 119.7175 109.2806 104.1706 108.1636 116.8468 171.26 101.1202 110.6553 121.8692 108.6664 116.3356 109.1627 115.0066 150.2143 94.4502 99.9918 98.327 101.1372 108.8015 125.8564 142.2002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 A69 A70 A71 A72 A73 A74 2 7 8 8 2 7 8 13 21 22 34 13 21 22 6 11 9 20 6 11 9 5 4 1 2 5 4 1 -1 -1 -1 -1 -2 -2 -2 190.3001 -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 = 0.0 166.6349 178.9526 179.975 202.5585 178.1036 172.3968 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 17 17 17 17 36 36 36 36 6 36 9 9 9 9 18 18 18 18 30 30 30 30 13 18 30 9 13 18 10 30 32 10 12 32 19 19 25 25 26 26 29 29 14 25 26 29 14 19 26 29 12 15 16 31 11 15 16 31 11 12 15 31 1 1 13 13 19 19 20 20 1 13 14 20 1 13 14 19 33 37 21 34 22 5 5 5 16 27 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 16 16 16 24 24 6 6 6 6 6 6 6 6 17 17 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 30 30 30 12 12 12 30 30 30 14 14 14 14 14 14 14 14 19 19 19 19 25 25 25 25 11 11 11 11 12 12 12 12 16 16 16 16 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 11 11 33 9 20 24 24 24 25 25 13 14 19 20 13 14 19 20 23 23 1 14 19 20 1 14 19 20 1 14 19 20 22 22 22 3 3 3 5 5 5 2 2 2 6 35 6 35 6 35 6 35 6 6 6 6 24 24 24 24 21 21 21 21 3 3 3 3 24 24 24 24 4 35 4 35 4 35 4 35 4 4 4 4 34 34 34 34 5 5 37 2 6 25 27 28 4 4 -133.4527 32.3323 -41.3188 129.0503 119.4994 -74.7157 -148.3667 22.0024 -116.9404 -28.4688 -97.5777 159.0843 159.7303 33.4303 150.7184 47.3804 48.0264 -78.2736 25.2812 -78.0568 -77.4108 156.2892 -26.2993 93.561 -147.4071 170.2023 57.0112 -75.664 -75.2047 47.6612 165.8731 53.7661 -69.593 171.0153 -18.6119 -149.0893 42.6052 -87.8721 154.0121 23.5347 -102.6521 126.8706 22.6858 -120.0906 5.7573 134.0171 44.269 98.7186 -59.3791 -169.4178 7.415 -70.3195 -152.328 107.2364 3.2788 152.4581 36.2475 -98.8351 44.6477 10.8158 -103.5313 145.5385 -82.2299 40.8294 -7.3572 115.7022 21.4676 144.5269 148.2342 -88.7065 64.5979 151.3707 -21.5909 -106.1117 78.3782 -13.4255 172.6577 -113.3492 163.5785 54.9012 -120.9553 6.301 18.0156 -75.0486 40.3169 150.3129 -47.1431 -161.5729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 1122.7048000000002 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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 0 1122.7048000000002 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0.000000 4.736854 0.000000 5.502644 3.600241 0.000000 4.000129 6.084527 6.971431 0.000000 3.601565 5.632819 3.814991 5.855739 0.000000 2.574243 3.742124 5.919504 3.289089 5.518437 0.000000 4.253880 2.671162 3.027049 4.342655 4.424677 3.615591 0.000000 5.541522 3.895262 7.260272 7.280009 8.085641 4.064548 5.970397 0.000000 5.598448 1.710897 4.743900 7.459350 6.743130 4.640274 4.376367 3.049601 0.000000 6.298755 4.209330 1.712533 6.740391 4.685516 6.325141 2.812977 8.063725 5.616809 0.000000 2.222911 4.251861 3.792307 3.890426 2.220345 3.449834 2.779668 6.554177 5.584335 4.323180 0.000000 4.403416 4.379828 1.819938 6.309597 2.006150 5.546803 3.368714 7.533761 5.544609 2.915778 2.625484 0.000000 3.153919 1.829651 4.423257 4.753895 5.071486 2.001232 2.739807 3.408924 2.790222 5.072795 3.315078 4.473973 0.000000 3.348585 5.780736 7.505470 2.117778 6.362152 2.141048 4.967061 5.823228 6.767701 7.664950 4.337350 6.858042 4.108267 0.000000 5.264413 6.990729 4.409228 7.145862 1.702231 7.176993 5.629025 9.697937 8.102240 5.107208 3.778092 2.744601 6.665079 7.906947 0.000000 3.284527 6.619768 5.399748 4.903857 1.899298 5.360837 5.067084 8.597675 7.823141 5.933360 2.434429 3.701309 5.613775 5.542555 2.786665 0.000000 2.222761 6.107178 6.380377 2.570945 4.037414 3.423928 4.658249 7.256811 7.311409 6.685696 2.606722 5.157296 4.597854 2.875404 5.392666 2.773666 0.000000 5.946226 1.702537 4.410856 6.249531 6.847405 4.392312 2.911538 4.555875 2.721745 4.388723 5.269779 5.482061 2.955531 6.175288 8.112301 7.693589 6.916691 0.000000 3.488905 3.983270 5.561498 2.187946 5.477564 1.840477 2.709303 5.449792 5.350127 5.469155 3.261724 5.327211 2.787515 2.410596 6.952523 5.233542 3.363259 4.115054 0.000000 3.884877 4.321626 7.185697 4.528085 7.068651 1.704054 4.953979 3.038986 4.690256 7.646975 5.097002 7.007600 2.807607 2.854319 8.753943 6.951780 4.893352 4.792620 3.168972 0.000000 2.809626 3.483701 3.164269 3.977975 2.797333 3.320821 1.824973 6.204392 4.957558 3.561116 0.972269 2.454151 2.823369 4.487813 4.233737 3.328698 3.297216 4.378273 2.903069 4.927511 0.000000 5.386966 3.084978 6.428551 7.255743 7.557986 4.059821 5.380273 0.966927 2.088562 7.272758 6.124439 6.828229 2.938066 6.021384 9.114809 8.251415 7.164323 3.873474 5.292262 3.407199 5.694872 0.000000 2.787178 6.995329 7.286929 3.014948 4.651666 4.073636 5.618225 7.830467 8.123078 7.616393 3.497886 5.975992 5.412598 3.138494 5.897604 3.137786 0.963290 7.819974 4.147397 5.366472 4.242210 7.822863 0.000000 3.685231 6.407440 5.487480 3.420066 3.145596 4.876390 4.280498 8.604246 7.869904 5.475534 2.394380 4.189120 5.412966 4.704621 3.991454 1.972225 2.265984 7.082523 4.128085 6.547267 2.972750 8.290524 2.826610 0.000000 4.107254 5.975702 5.857140 1.875884 4.652720 4.148580 3.674173 8.060152 7.539649 5.479891 3.028286 5.080325 4.974639 3.709052 5.681107 3.804708 2.578286 6.230111 2.827928 5.712289 3.125726 7.821547 3.237927 1.964732 0.000000 4.623676 7.623678 8.360488 1.715747 6.565902 4.444278 5.948468 8.403440 8.903561 8.213773 4.914006 7.436980 6.132471 2.650791 7.746503 5.184105 2.738360 7.912825 3.804231 5.487451 5.267664 8.496492 2.592780 3.873612 2.887661 0.000000 4.780436 6.343245 4.573599 4.588233 2.971602 5.804192 4.000048 9.199732 7.894665 4.298490 2.820930 3.447353 5.821948 6.032649 3.303017 2.711837 3.865717 6.906946 4.831985 7.505438 3.035569 8.725603 4.519883 1.714535 2.788457 5.344567 0.000000 4.925090 8.075790 7.085764 4.044185 4.420062 6.166568 5.892017 10.052142 9.529403 6.962769 4.046037 5.719629 6.988354 5.470621 4.869750 2.817945 3.038600 8.681697 5.393014 7.748580 4.668193 9.820797 3.087761 1.699431 2.835158 3.816322 2.775938 0.000000 5.558419 6.672551 7.771567 1.695313 7.259830 4.263611 4.896759 7.884104 8.075250 7.225315 5.253041 7.420799 5.603921 3.145079 8.461724 6.434599 4.261362 6.395351 2.823072 5.170892 5.104676 7.887107 4.659999 4.742948 2.853403 2.680502 5.580967 5.222799 0.000000 5.153202 1.920776 1.884610 6.866505 4.729547 5.021950 2.828321 5.533807 2.866194 2.955062 4.066418 3.041574 3.169042 6.933213 5.769008 6.147808 6.465364 3.019776 5.036704 5.951923 3.324253 4.652245 7.381356 6.205142 6.231953 8.353590 5.724525 7.898392 7.607098 0.000000 3.497557 5.813301 4.518587 6.747465 1.701172 5.713325 5.352737 7.648681 6.533473 5.791729 3.116227 2.899986 5.162759 6.743461 2.735657 2.842300 4.633482 7.296107 6.193788 7.025028 3.718333 7.160082 5.110768 4.469157 5.902119 7.354849 4.632648 5.646189 8.265892 4.994551 0.000000 6.902973 4.810862 1.704397 8.657824 4.768086 7.493980 4.700623 8.322646 5.556080 2.759225 5.301662 2.878763 5.860357 9.152040 4.910137 6.555988 7.905251 5.607044 7.251754 8.663577 4.793801 7.424207 8.772297 6.910894 7.474404 10.004482 5.843488 8.423378 9.464245 2.897350 5.211926 0.000000 4.020378 3.081268 3.988983 3.469837 4.811418 3.005337 0.986680 5.829702 4.735055 3.715092 2.847002 4.103833 2.672002 4.126299 6.113265 5.098345 4.167945 3.148624 1.783199 4.365766 2.046974 5.379411 5.099406 4.071265 3.091031 5.129667 4.113705 5.588262 3.955345 3.674996 5.734180 5.674813 0.000000 4.870376 3.779737 7.096525 6.375796 7.645320 3.190587 5.487222 0.967389 3.367395 7.806248 5.961512 7.232402 2.902619 4.868540 9.299546 7.984449 6.442450 4.412065 4.630479 2.071600 5.653354 1.526033 6.996262 7.880240 7.257209 7.464324 8.579839 9.272348 6.991946 5.490551 7.318710 8.312634 5.218609 0.000000 3.336348 6.475884 8.049178 2.616784 6.472073 2.772052 5.698975 6.275142 7.380133 8.313621 4.637249 7.220846 4.722735 0.961949 7.992853 5.461163 2.740519 7.016739 3.279301 3.367657 4.965489 6.531911 2.714394 4.822372 4.117640 2.548994 6.313729 5.390136 3.791225 7.539447 6.729447 9.659088 4.914343 5.333180 0.000000 1.575014 5.629660 6.906469 4.733499 4.968713 2.977960 5.609773 5.312752 6.140793 7.787175 3.797742 5.860004 3.911140 3.417221 6.576700 4.488042 3.078276 6.846659 4.379422 3.658698 4.338478 5.405791 3.226929 4.998289 5.304352 5.012596 6.267967 5.965661 6.243882 6.313038 4.483624 8.230278 5.277649 4.634882 3.099848 0.000000 5.086859 3.343739 2.987079 4.751170 4.753150 4.506574 0.965307 6.826831 5.037789 2.231381 3.364632 3.544417 3.682391 5.675401 5.719358 5.430071 5.241770 3.262704 3.356857 5.833826 2.451314 6.205961 6.192425 4.484757 3.833727 6.355289 3.878270 6.013436 5.105130 3.189890 5.873188 4.575435 1.591962 6.372155 6.421934 6.496562 0.000000 H8Mo6O22Pt(2-,3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1122.7048000000002 AuxInfo=1/0/N:2;3;4;5;6;24;7;8;11;14;17;9;10;12;13;15;16;18;19;20;25;26;27;28;29;30;31;32;1;36/CRV:;;;;;;;;3*1.1;;;;;;;;;;;;;;;;;;;/rA:37nPtMoMoMoMoMoOOO1O1O3OOO3O1OO3O1OO1HHHMoOO1O1O1O1OO1O1HHHHH/rB:;;;;s1;;;s2;s3;s1s5;s3s5;s2s6;s4s6;s5;s5;s1;s2;s4s6;s6;s11;s8;s17;s16s17;s4s24;s4;s24;s24;s4;s2s3;s5;s3;s7;s8;s14;s1;s7;/rC:-.9567,.2686,1.8418;2.708,2.2399,-.4212;3.5597,-1.2216,-.9259;-3.0966,.7694,-1.5005;.7402,-2.8175,1.0885;-.9432,2.3905,.3844;1.227,.4974,-1.8016;1.604,5.1829,1.8794;3.608,3.2666,.6098;3.2148,-1.3258,-2.6001;-.0472,-.9363,.2103;2.3043,-2.0945,.0611;1.0475,2.1898,.3455;-3.0515,2.1888,.0705;1.1621,-4.453,.8772;-1.1563,-2.9205,1.0817;-2.5991,-.5971,.6196;2.7287,2.9873,-1.9508;-1.1382,1.7285,-1.3218;-1.0137,4.0262,.857;.5256,-.4754,-.426;2.2766,4.5679,1.5565;-3.4315,-.7597,1.0762;-1.8164,-2.2905,-.6667;-2.1992,-.8243,-1.9173;-4.6552,.3316,-.9323;-.5772,-3.0647,-1.5636;-3.2401,-3.2099,-.7931;-3.4118,1.5284,-2.9833;3.6771,.5817,-.391;1.1281,-2.4075,2.6933;5.0854,-1.9354,-.6654;.346,.9296,-1.9038;.7705,4.8135,1.5559;-3.648,1.9297,.7792;-1.6297,1.1156,2.9866;1.4637,.0569,-2.6273;/R:/0/N:3,2,5,4,24,6,10,32,9,18,15,31,26,29,27,28,20,30,12,13,16,25,14,19,11,17,1;7;8/E:(7,8)(9,10)(11,12)(13,14)(15,16);;/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,23.3,25.3,26.3;; 0.0738161 0.0636301 0.0462805 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= 1129 1129 1129 1129 1129 MxSgAt= 37 MxSgA2= 37. 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= 1133 1133 1133 1133 1133 MxSgAt= 37 MxSgA2= 37. 1 2.0086 -0.1139 -13.261 -4.732 -4.424 -0.0664 -0.5509 0.8320 0.1380 16.065 5.732 5.359 0.9552 0.2059 0.2125 0.0599 0.6936 0.7179 -0.2375 0.7084 -0.6646 0.9695 0.1307 -0.2072 -0.0158 0.004 0.0118 0.55 -0.139 -0.411 0.196 -0.05 -0.147 0.184 -0.046 -0.137 2 Mo 95 0.2988 -0.295 0.9076 0.6425 0.7654 0.0373 0.7057 -0.5719 -0.4182 -0.0021 -0.0016 0.0037 0.075 0.055 -0.13 0.027 0.019 -0.046 0.025 0.018 -0.043 3 Mo 95 -0.585 0.7199 0.3735 -0.2978 -0.6191 0.7267 0.7544 0.3139 0.5765 -0.0065 -0.0027 0.0091 0.226 0.094 -0.319 0.08 0.033 -0.114 0.075 0.031 -0.107 4 Mo 95 0.8143 0.2536 -0.5222 0.5262 0.0574 0.8484 -0.2451 0.9656 0.0867 -0.0044 -0.0038 0.0082 0.154 0.132 -0.285 0.055 0.047 -0.102 0.051 0.044 -0.095 5 Mo 95 0.1555 0.8419 0.5167 0.9257 0.0583 -0.3737 0.3448 -0.5364 0.7703 -0.2539 0.1172 0.1366 8.868 -4.095 -4.773 3.164 -1.461 -1.703 2.958 -1.366 -1.592 6 Mo 95 0.4432 0.8828 -0.1556 0.5441 -0.127 0.8293 0.7123 -0.4523 -0.5367 -0.0058 -0.0014 0.0072 0.422 0.099 -0.521 0.151 0.035 -0.186 0.141 0.033 -0.174 7 O 17 0.9186 -0.3951 0.0037 -0.0331 -0.0676 0.9972 0.3937 0.9162 0.0751 -0.0054 -0.0026 0.008 0.388 0.188 -0.576 0.139 0.067 -0.206 0.13 0.063 -0.192 8 O 17 -0.2751 0.3052 0.9117 0.7169 0.6969 -0.017 -0.6406 0.649 -0.4105 -0.0116 -0.0039 0.0155 0.839 0.284 -1.123 0.299 0.101 -0.401 0.28 0.095 -0.375 9 O 17 0.8481 0.2516 0.4663 0.1082 0.7792 -0.6174 -0.5187 0.5741 0.6336 -0.0014 -9.0E-4 0.0023 0.104 0.065 -0.169 0.037 0.023 -0.06 0.035 0.022 -0.056 10 O 17 0.6468 0.6539 -0.3925 0.7316 -0.3867 0.5614 -0.2153 0.6503 0.7286 -0.0333 -0.0297 0.063 2.409 2.15 -4.56 0.86 0.767 -1.627 0.804 0.717 -1.521 11 O 17 0.4052 -0.1144 0.907 0.6691 0.7132 -0.209 -0.6229 0.6916 0.3655 -0.0033 -0.0015 0.0047 0.237 0.105 -0.342 0.084 0.038 -0.122 0.079 0.035 -0.114 12 O 17 0.1411 0.9111 0.3872 0.9578 -0.0267 -0.2862 0.2504 -0.4112 0.8765 -0.0741 -0.041 0.1151 5.364 2.966 -8.33 1.914 1.058 -2.972 1.789 0.989 -2.779 13 O 17 0.6695 0.4881 0.5599 -0.6934 0.1403 0.7068 -0.2664 0.8614 -0.4324 -0.0405 -0.0238 0.0643 2.93 1.724 -4.654 1.046 0.615 -1.661 0.977 0.575 -1.552 14 O 17 0.9469 0.3181 -0.0466 -0.1424 0.5449 0.8263 -0.2882 0.7758 -0.5613 -0.004 3.0E-4 0.0037 0.288 -0.02 -0.268 0.103 -0.007 -0.096 0.096 -0.007 -0.089 15 O 17 0.6995 -0.1958 -0.6873 0.6701 -0.1546 0.726 0.2484 0.9684 -0.0231 -0.0038 -0.0031 0.0069 0.277 0.226 -0.503 0.099 0.081 -0.179 0.092 0.075 -0.168 16 O 17 -0.6506 0.0435 0.7581 -0.2752 0.917 -0.2888 0.7078 0.3965 0.5847 -0.3787 -0.3627 0.7414 27.404 26.245 -53.649 9.778 9.365 -19.143 9.141 8.755 -17.895 17 O 17 -0.1524 0.8228 0.5476 0.6453 0.5025 -0.5754 0.7486 -0.2657 0.6075 -0.0512 -0.0456 0.0968 3.705 3.298 -7.002 1.322 1.177 -2.499 1.236 1.1 -2.336 18 O 17 0.2812 0.9503 0.1334 0.3913 -0.2405 0.8883 0.8763 -0.1976 -0.4395 -0.0828 -0.0544 0.1372 5.988 3.94 -9.928 2.137 1.406 -3.542 1.997 1.314 -3.312 19 O 17 0.7548 -0.0118 -0.6559 0.6559 0.0027 0.7548 0.0072 0.9999 -0.0098 -0.0804 0.0289 0.0515 5.816 -2.09 -3.726 2.075 -0.746 -1.329 1.94 -0.697 -1.243 20 O 17 0.8631 -0.1597 0.4791 0.3726 0.8417 -0.3907 -0.3409 0.5157 0.786 -0.008 -0.0032 0.0112 -4.257 -1.708 5.964 -1.519 -0.609 2.128 -1.42 -0.57 1.989 21 H 1 -0.5555 0.7064 -0.4386 -0.4407 0.1972 0.8758 0.7051 0.6798 0.2017 -0.0028 -0.0026 0.0054 -1.515 -1.365 2.881 -0.541 -0.487 1.028 -0.505 -0.455 0.961 22 H 1 -0.3749 0.8953 -0.2407 0.3826 0.3859 0.8394 0.8444 0.2226 -0.4873 -0.0315 -0.0086 0.0402 -16.827 -4.599 21.425 -6.004 -1.641 7.645 -5.613 -1.534 7.147 23 H 1 0.3684 -0.5869 0.721 0.9253 0.1565 -0.3454 0.0899 0.7944 0.6007 -0.0049 -0.0033 0.0082 0.17 0.115 -0.285 0.061 0.041 -0.102 0.057 0.038 -0.095 24 Mo 95 0.7073 -0.6988 0.1072 0.7016 0.6752 -0.2279 0.0868 0.2364 0.9678 -0.0158 -0.008 0.0238 1.142 0.58 -1.721 0.407 0.207 -0.614 0.381 0.193 -0.574 25 O 17 0.6422 0.594 -0.4845 0.7664 -0.509 0.3918 0.0139 0.6229 0.7822 -0.0252 0.0037 0.0215 1.825 -0.271 -1.554 0.651 -0.097 -0.554 0.609 -0.09 -0.518 26 O 17 0.5988 -0.5109 0.6168 0.3147 0.8583 0.4054 0.7365 0.0486 -0.6747 -0.0133 -0.0069 0.0202 0.96 0.498 -1.458 0.343 0.178 -0.52 0.32 0.166 -0.486 27 O 17 -0.0609 -0.3926 0.9177 0.9184 0.338 0.2056 -0.3909 0.8553 0.34 -0.0062 -0.0028 0.009 0.449 0.199 -0.648 0.16 0.071 -0.231 0.15 0.066 -0.216 28 O 17 -0.3132 0.5679 0.7612 0.9418 0.2889 0.172 -0.1222 0.7708 -0.6253 -0.0028 -3.0E-4 0.0031 0.203 0.022 -0.225 0.072 0.008 -0.08 0.068 0.007 -0.075 29 O 17 0.5164 -0.2811 0.8089 -0.1899 0.8835 0.4282 0.835 0.3748 -0.4029 -0.0075 -7.0E-4 0.0082 0.54 0.05 -0.59 0.193 0.018 -0.211 0.18 0.017 -0.197 30 O 17 0.7089 -0.4188 -0.5676 0.5756 -0.1217 0.8087 0.4077 0.8999 -0.1548 -0.0156 -0.0097 0.0253 1.13 0.701 -1.831 0.403 0.25 -0.653 0.377 0.234 -0.611 31 O 17 -0.0145 -0.4704 0.8823 0.9909 -0.1252 -0.0504 0.1342 0.8735 0.4679 -0.0032 -8.0E-4 0.004 0.228 0.061 -0.289 0.082 0.022 -0.103 0.076 0.02 -0.096 32 O 17 0.6906 0.7231 -0.012 0.6215 -0.585 0.521 -0.3697 0.3673 0.8534 -0.0058 -0.0045 0.0103 -3.09 -2.382 5.472 -1.103 -0.85 1.953 -1.031 -0.795 1.825 33 H 1 0.9151 -0.3901 -0.1025 -0.0175 -0.2923 0.9562 0.4029 0.8732 0.2743 -0.0049 -0.0037 0.0087 -2.624 -1.996 4.62 -0.936 -0.712 1.649 -0.875 -0.666 1.541 34 H 1 0.2783 0.2789 0.9191 0.005 0.9565 -0.2917 0.9605 -0.0858 -0.2648 -0.0092 -0.0062 0.0153 -4.883 -3.29 8.174 -1.743 -1.174 2.917 -1.629 -1.098 2.727 35 H 1 0.4604 0.8521 -0.2487 0.8157 -0.2956 0.4973 -0.3502 0.4318 0.8312 -0.0211 -0.0174 0.0385 -11.266 -9.284 20.55 -4.02 -3.313 7.333 -3.758 -3.097 6.855 36 H 1 -8.75675929e-01 -7.06835846e-01 8.89769399e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 78 42 42 42 42 42 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 1 42 8 8 8 8 8 8 8 8 1 1 1 1 1 -0.001443458 -0.004612477 -0.004052477 0.000749686 0.002209149 0.003468777 -0.001273014 0.003079237 -0.000925499 0.000116682 -0.001650666 -0.000413939 0.021376391 0.023644252 0.001945219 -0.001446139 -0.000814395 0.002978229 -0.000578009 0.000429751 -0.000537311 0.000004618 0.000086786 0.000026342 0.000326742 -0.000091340 -0.000079471 -0.000283692 -0.000152281 0.000404062 -0.001858314 -0.005168133 0.005470410 -0.000833394 -0.005749286 0.000123381 0.000822582 -0.002089262 -0.006775864 -0.000250858 0.000478161 0.000178062 0.002829689 0.000057167 -0.002577135 -0.014175792 -0.005329161 0.001998107 0.000398900 0.000486432 0.000354810 -0.000181179 0.000092450 -0.000239843 -0.000278247 0.000712696 0.000223256 -0.000029716 0.000041182 0.000021759 0.001522549 -0.000738507 0.002000724 -0.000333576 -0.000073654 0.000107904 0.000168412 0.000031522 0.000263696 -0.004841631 0.001880194 0.001631125 0.000712303 0.000740267 -0.000019086 -0.000136685 0.000053191 0.000028803 -0.000236634 -0.000587673 -0.000685250 0.000861561 -0.000358281 0.000458027 0.000111165 0.000279968 -0.000123991 -0.000859619 -0.002738000 -0.000367996 -0.001412152 -0.004234614 -0.005760754 0.000201590 0.000142337 -0.000185270 -0.000256214 -0.000346783 0.000371578 0.000248212 0.000106702 0.000004686 0.000043865 -0.000099799 0.000066172 0.000174231 -0.000110912 0.000749350 0.000039143 0.000393782 -0.000130594 0.023644252 0.003798719 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) 2.0084 2.0083 2.0085 2.0084 2.0085 2.0085 2.0086 2.0085 2.0086 2.0086 2.0087 2.0087 2.0086 2.0086 2.0086 2.0086 2.0086 2.0086 2.0085 2.0085 2.0084 2.0085 2.0085 2.0084 2.0084 2.0084 2.0084 2.0084 2.0084 2.0084 2.0084 2.0084 2.0084 2.0084 2.0084 2.0083 2.0083 2.0083 2.0083 2.0083 2.0082 2.0083 2.0081 2.0082 2.0082 2.0082 2.0082 2.0082 2.0081 2.0081 2.0081 2.0081 2.0081 2.0081 2.0081 2.0081 2.0081 2.0081 2.0081 2.0081 2.0081 2.0081 2.0081 2.0081 2.0081 2.0081 2.0081 2.0081 2.0081 2.0081 2.0081 2.0081 2.0081 2.0081 2.0081 2.0081 open 1 1 1 -2190.50251017696 -2190.50251569603 -0.000005519068 -2190.50251136908 0.000004326951 -2190.50251588173 -0.000004512649 -2190.50251596516 -0.000000083437 -2190.50251599643 -0.000000031263 -2190.50251600084 -0.000000004413 -2190.50251600209 -0.000000001255 -2190.50251600221 -0.000000000120 -2190.50251600 9 2.0081 1.835582423230e+03 -1.515609836612e+04 6.088033850358e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761207309 LenY= 14759855903 Requested convergence on RMS density matrix=1.00D-08 within 350 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.0081 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) -0.1070 -12.464 -4.448 -4.158 -0.2046 -0.5503 0.8095 0.1407 16.382 5.845 5.464 0.8688 0.2789 0.4092 0.0988 0.3796 0.9199 -0.0896 0.924 -0.3716 0.9911 0.0457 -0.1253 -0.0121 -1.0E-4 0.0123 0.424 0.005 -0.428 0.151 0.002 -0.153 0.141 0.002 -0.143 2 Mo 95 0.4764 -0.077 0.8758 0.5117 0.8344 -0.2049 0.715 -0.5458 -0.4369 -0.002 -0.0013 0.0033 0.068 0.047 -0.115 0.024 0.017 -0.041 0.023 0.016 -0.038 3 Mo 95 -0.644 0.7373 0.2042 -0.3991 -0.5515 0.7325 0.6527 0.3902 0.6494 -0.0066 -0.0026 0.0092 0.231 0.091 -0.322 0.082 0.033 -0.115 0.077 0.03 -0.108 4 Mo 95 -0.6206 -0.3753 0.6885 0.6694 0.2036 0.7144 -0.4083 0.9043 0.1249 -0.0034 -0.003 0.0064 0.119 0.104 -0.223 0.042 0.037 -0.079 0.04 0.035 -0.074 5 Mo 95 0.0426 0.8948 0.4444 0.9969 -0.0086 -0.0783 0.0662 -0.4464 0.8924 -0.2549 0.1187 0.1361 8.902 -4.148 -4.754 3.176 -1.48 -1.696 2.969 -1.384 -1.586 6 Mo 95 0.296 0.9356 -0.1926 0.3156 0.0946 0.9442 0.9015 -0.3403 -0.2672 -0.0072 -0.0019 0.0091 0.522 0.138 -0.66 0.186 0.049 -0.236 0.174 0.046 -0.22 7 O 17 0.9152 -0.3343 0.225 -0.2486 -0.0292 0.9682 0.3171 0.942 0.1099 -0.0049 -0.0023 0.0072 0.352 0.166 -0.518 0.126 0.059 -0.185 0.117 0.055 -0.173 8 O 17 -0.0763 -0.2498 0.9653 0.295 0.9191 0.2612 0.9524 -0.3047 -0.0035 -0.0231 -0.018 0.0411 1.674 1.301 -2.975 0.597 0.464 -1.062 0.558 0.434 -0.992 9 O 17 0.7311 -0.197 0.6532 0.5751 0.693 -0.4348 -0.367 0.6935 0.6199 -0.0017 5.0E-4 0.0012 0.126 -0.036 -0.09 0.045 -0.013 -0.032 0.042 -0.012 -0.03 10 O 17 0.4416 0.7939 -0.418 0.7826 -0.1129 0.6122 -0.4388 0.5975 0.6711 -0.0267 -0.0233 0.0499 1.929 1.683 -3.611 0.688 0.6 -1.289 0.643 0.561 -1.205 11 O 17 0.5179 0.102 0.8494 0.5285 0.7426 -0.4114 0.6726 -0.662 -0.3307 -0.0024 -0.0022 0.0045 0.173 0.156 -0.328 0.062 0.056 -0.117 0.058 0.052 -0.11 12 O 17 0.1192 0.9202 0.3729 0.9874 -0.0704 -0.1419 0.1043 -0.3851 0.917 -0.0787 -0.0538 0.1325 5.696 3.894 -9.59 2.032 1.39 -3.422 1.9 1.299 -3.199 13 O 17 0.4951 0.5976 0.6307 0.8268 -0.1009 -0.5534 -0.2671 0.7955 -0.544 -0.038 -0.0208 0.0588 2.746 1.509 -4.255 0.98 0.538 -1.518 0.916 0.503 -1.419 14 O 17 -0.3633 -0.2166 0.9061 0.8301 0.3664 0.4204 -0.4231 0.9049 0.0467 -0.0024 -4.0E-4 0.0029 0.176 0.032 -0.208 0.063 0.011 -0.074 0.059 0.011 -0.069 15 O 17 -0.5293 0.1047 0.842 0.8484 0.0537 0.5267 0.0099 0.9931 -0.1172 -0.0052 -0.0034 0.0086 0.374 0.246 -0.62 0.133 0.088 -0.221 0.125 0.082 -0.207 16 O 17 0.7766 0.0022 -0.6299 -0.2628 0.9099 -0.3208 0.5725 0.4147 0.7073 -0.3617 -0.3484 0.7101 26.169 25.212 -51.381 9.338 8.996 -18.334 8.729 8.41 -17.139 17 O 17 -0.5604 0.6898 0.4584 0.6796 0.6993 -0.2215 0.4734 -0.1874 0.8607 -0.028 -0.019 0.047 2.024 1.377 -3.4 0.722 0.491 -1.213 0.675 0.459 -1.134 18 O 17 0.1932 0.9808 0.0282 0.2843 -0.0835 0.9551 0.9391 -0.1765 -0.295 -0.0966 -0.0732 0.1698 6.987 5.299 -12.286 2.493 1.891 -4.384 2.331 1.768 -4.098 19 O 17 0.8558 -0.0416 -0.5156 0.496 -0.2168 0.8408 0.1467 0.9753 0.1649 -0.0793 0.0266 0.0527 5.739 -1.925 -3.814 2.048 -0.687 -1.361 1.914 -0.642 -1.272 20 O 17 0.8214 0.0465 0.5684 0.2608 0.8557 -0.447 -0.5071 0.5154 0.6908 -0.0081 -0.003 0.0111 -4.33 -1.58 5.91 -1.545 -0.564 2.109 -1.444 -0.527 1.971 21 H 1 0.4082 -0.5867 0.6994 -0.607 0.3978 0.688 0.6819 0.7053 0.1938 -0.0029 -0.0023 0.0052 -1.536 -1.235 2.771 -0.548 -0.441 0.989 -0.512 -0.412 0.924 22 H 1 -0.3619 0.8816 -0.3029 0.1923 0.3885 0.9011 0.9121 0.2679 -0.3102 -0.0306 -0.0084 0.039 -16.328 -4.473 20.801 -5.826 -1.596 7.422 -5.446 -1.492 6.938 23 H 1 0.2753 -0.5275 0.8037 0.9591 0.2074 -0.1924 -0.0652 0.8238 0.5631 -0.0049 -0.0033 0.0082 0.17 0.116 -0.285 0.06 0.041 -0.102 0.057 0.039 -0.095 24 Mo 95 -0.5934 0.7551 -0.2788 0.7985 0.5958 -0.0856 -0.1015 0.2735 0.9565 -0.0163 -0.0083 0.0246 1.177 0.604 -1.781 0.42 0.215 -0.636 0.393 0.201 -0.594 25 O 17 0.6903 0.6173 -0.3774 0.7082 -0.4697 0.5271 -0.1481 0.6312 0.7614 -0.0274 0.0035 0.0239 1.981 -0.252 -1.73 0.707 -0.09 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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: 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 3-A -2190.502516 2.008074 0. 2.000043 8.754E-9 1.096E-5 -9.6245289,-26.2156174,35.8401463,6.366635,11.0964672,-4.2854963 C01 [X(H8Mo6O22Pt1)] -1.3228756 0.4393168 -1.1916146 -0.000007445 -0.000007749 -0.000000888 -0.000028394 -0.000018497 -0.000005151 0.000002745 -0.000012914 0.000000182 -0.000026196 0.000007063 -0.000020073 -0.000015216 0.000008409 -0.000021211 0.000022922 0.000006503 0.000020508 -0.000000772 -0.000025942 0.000023300 -0.000000980 -0.000003402 -0.000003663 -0.000011113 -0.000000251 -0.000005900 -0.000001436 -0.000004327 0.000005117 -0.000003641 0.000000484 0.000033964 0.000013788 0.000017721 -0.000005808 0.000007587 -0.000008743 -0.000016657 -0.000017335 -0.000014273 0.000007351 0.000017902 -0.000002052 0.000003251 -0.000000198 -0.000004743 -0.000000050 -0.000006780 0.000010452 0.000011892 0.000015400 0.000006686 0.000003988 0.000008114 0.000000503 -0.000009819 -0.000006668 -0.000002692 -0.000009075 -0.000003740 -0.000007791 -0.000010681 0.000003043 0.000003982 0.000002100 0.000001403 -0.000000014 -0.000001837 -0.000003322 -0.000020692 -0.000008054 0.000014123 0.000012718 0.000005601 0.000000773 0.000000804 0.000014056 0.000002731 0.000005775 0.000010603 0.000002537 0.000001067 -0.000003451 0.000004094 -0.000005619 -0.000003533 0.000009868 0.000018663 0.000002721 -0.000007170 0.000007103 0.000008293 -0.000001746 0.000002366 -0.000007934 0.000021383 0.000008610 -0.000009627 -0.000002405 0.000001725 0.000004232 -0.000000682 0.000008177 0.000003694 -0.000006863 -0.000007698 -0.000012248 0.000003690 0.000018590 -0.000005190 1122.7048000000002 AuxInfo=1/0/N:2;3;4;5;6;24;7;8;11;14;17;9;10;12;13;15;16;18;19;20;25;26;27;28;29;30;31;32;1;36/CRV:;;;;;;;;3*1.1;;;;;;;;;;;;;;;;;;;/rA:37nPtMoMoMoMoMoOOO1O1O3OOO3O1OO3O1OO1HHHMoOO1O1O1O1OO1O1HHHHH/rB:;;;;s1;;;s2;s3;s1s5;s3s5;s2s6;s4s6;s5;s5;s1;s2;s4s6;s6;s11;s8;s17;s16s17;s4s24;s4;s24;s24;s4;s2s3;s5;s3;s7;s8;s14;s1;s7;/rC:-.8683,-.3078,-1.9186;2.7321,-2.1468,.5499;3.4213,1.3426,1.1071;-3.1768,-.9004,1.294;.6641,2.8377,-1.0648;-.8583,-2.4326,-.4654;1.1089,-.4662,1.8446;1.8749,-5.1216,-1.8142;3.7283,-3.1353,-.4287;2.9767,1.4281,2.7587;-.1006,.9251,-.2358;2.1927,2.1709,.0503;1.1178,-2.157,-.3113;-2.9874,-2.3118,-.2735;1.0108,4.4872,-.8274;-1.2321,2.8689,-1.1674;-2.61,.4911,-.7922;2.6928,-2.8981,2.0772;-1.1764,-1.7842,1.2275;-.8394,-4.0682,-.9433;.4515,.484,.432;2.504,-4.4827,-1.4523;-3.4203,.6237,-1.2959;-1.9676,2.2085,.5392;-2.366,.7246,1.7639;-4.7155,-.52,.6372;-.8124,3.0259,1.5071;-3.43,3.073,.5843;-3.5479,-1.6758,2.7552;3.6376,-.4531,.5777;1.1592,2.4481,-2.645;4.9313,2.1145,.9361;.2404,-.9318,1.8952;1.0107,-4.7851,-1.5389;-3.5514,-2.073,-1.0152;-1.4415,-1.1757,-3.1013;1.2807,-.0199,2.6831;/R:/0/N:3,2,5,4,24,6,10,32,9,18,15,31,26,29,27,28,20,30,12,13,16,25,14,19,11,17,1;7;8/E:(7,8)(9,10)(11,12)(13,14)(15,16);;/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,23.3,25.3,26.3;; Gaussian 16 GINC-O0580 RABBANI15 Checking optimization ES64L-G16RevA.03 105 C1[X(H8Mo6O22Pt)] UM06L def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM06L/def2TZVPFreq 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 0 1122.7048000000002 AuxInfo=1/0/N:2;3;4;5;6;24;7;8;11;14;17;9;10;12;13;15;16;18;19;20;25;26;27;28;29;30;31;32;1;36/CRV:;;;;;;;;3*1.1;;;;;;;;;;;;;;;;;;;/rA:37nPtMoMoMoMoMoOOO1O1O3OOO3O1OO3O1OO1HHHMoOO1O1O1O1OO1O1HHHHH/rB:;;;;s1;;;s2;s3;s1s5;s3s5;s2s6;s4s6;s5;s5;s1;s2;s4s6;s6;s11;s8;s17;s16s17;s4s24;s4;s24;s24;s4;s2s3;s5;s3;s7;s8;s14;s1;s7;/rC:-.8683,-.3078,-1.9186;2.7321,-2.1468,.5499;3.4213,1.3426,1.1071;-3.1768,-.9004,1.294;.6641,2.8377,-1.0648;-.8583,-2.4326,-.4654;1.1089,-.4662,1.8446;1.8749,-5.1216,-1.8142;3.7283,-3.1353,-.4287;2.9767,1.4281,2.7587;-.1006,.9251,-.2358;2.1927,2.1709,.0503;1.1178,-2.157,-.3113;-2.9874,-2.3118,-.2735;1.0108,4.4872,-.8274;-1.2321,2.8689,-1.1674;-2.61,.4911,-.7922;2.6928,-2.8981,2.0772;-1.1764,-1.7842,1.2275;-.8394,-4.0682,-.9433;.4515,.484,.432;2.504,-4.4827,-1.4523;-3.4203,.6237,-1.2959;-1.9676,2.2085,.5392;-2.366,.7246,1.7639;-4.7155,-.52,.6372;-.8124,3.0259,1.5071;-3.43,3.073,.5843;-3.5479,-1.6758,2.7552;3.6376,-.4531,.5777;1.1592,2.4481,-2.645;4.9313,2.1145,.9361;.2404,-.9318,1.8952;1.0107,-4.7851,-1.5389;-3.5514,-2.073,-1.0152;-1.4415,-1.1757,-3.1013;1.2807,-.0199,2.6831;/R:/0/N:3,2,5,4,24,6,10,32,9,18,15,31,26,29,27,28,20,30,12,13,16,25,14,19,11,17,1;7;8/E:(7,8)(9,10)(11,12)(13,14)(15,16);;/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,23.3,25.3,26.3;; 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 37 195 98 98 98 98 98 16 16 16 16 16 16 16 16 16 16 16 16 16 16 1 1 1 98 16 16 16 16 16 16 16 16 1 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 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 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 0 0 1 1 1 0 0 0 0 0 0 0 0 0 1 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 5.6000000 5.6000000 1.0000000 1.0000000 1.0000000 206.6400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 1.0000000 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 R39 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 8 8 9 11 14 16 17 20 24 24 24 6 17 36 9 13 18 30 10 12 30 32 14 19 25 26 29 11 12 15 16 31 13 14 19 20 21 33 37 22 34 22 21 35 24 23 34 25 27 28 2.5742 2.2228 1.575 1.7109 1.8297 1.7025 1.9208 1.7125 1.8199 1.8846 1.7044 2.1178 2.1879 1.8759 1.7157 1.6953 2.2203 2.0061 1.7022 1.8993 1.7012 2.0012 2.141 1.8405 1.7041 1.825 0.9867 0.9653 0.9669 0.9674 2.0886 0.9723 0.9619 1.9722 0.9633 2.0716 1.9647 1.7145 1.6994 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 17 9 9 9 13 13 18 10 10 10 12 12 30 14 14 14 14 19 19 19 25 25 26 11 11 11 11 12 12 12 15 15 16 1 1 1 1 13 13 13 14 14 19 21 21 33 22 2 5 3 4 4 6 5 1 4 6 16 16 16 25 25 27 4 2 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 7 7 8 9 11 12 14 14 14 16 17 19 20 24 24 24 24 24 24 25 30 17 36 36 13 18 30 18 30 30 12 30 32 30 32 32 19 25 26 29 25 26 29 26 29 29 12 15 16 31 15 16 31 16 31 31 13 14 19 20 14 19 20 19 20 20 33 37 37 34 22 21 5 6 35 35 24 23 6 34 25 27 28 27 28 28 24 3 90.7805 88.31 107.0627 103.9618 105.7577 104.0762 113.5467 115.3185 112.767 111.2263 110.3798 107.7076 110.3655 109.4928 107.5571 68.0695 136.3927 86.8283 110.6513 87.8436 153.8818 92.3837 106.9426 105.9598 103.5928 76.6209 148.5186 71.9678 104.4647 95.1293 142.7717 102.6201 101.242 106.9891 104.1283 86.191 90.0115 103.1664 129.3414 165.2966 92.941 98.2097 74.0897 95.1835 126.7296 88.1866 119.7175 109.2806 104.1706 108.1636 116.8468 171.26 101.1202 110.6553 121.8692 108.6664 116.3356 109.1627 115.0066 150.2143 94.4502 99.9918 98.327 101.1372 108.8015 125.8564 142.2002 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A68 A69 A70 A71 A72 A73 A74 A75 2 7 8 8 2 7 8 8 13 21 22 34 13 21 22 34 6 11 9 20 6 11 9 20 5 4 1 2 5 4 1 2 -1 -1 -1 -1 -2 -2 -2 -2 190.3001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.6349 178.9526 179.975 202.5585 178.1036 172.3968 180.196 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 17 17 17 17 36 36 36 36 6 36 9 9 9 9 18 18 18 18 30 30 30 30 13 18 30 9 13 18 10 30 32 10 12 32 19 19 25 25 26 26 29 29 14 25 26 29 14 19 26 29 12 15 16 31 11 15 16 31 11 12 15 31 1 1 13 13 19 19 20 20 1 13 14 20 1 13 14 19 33 37 21 34 22 5 5 5 16 27 28 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 16 16 16 24 24 24 6 6 6 6 6 6 6 6 17 17 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 30 30 30 12 12 12 30 30 30 14 14 14 14 14 14 14 14 19 19 19 19 25 25 25 25 11 11 11 11 12 12 12 12 16 16 16 16 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 11 11 33 9 20 24 24 24 25 25 25 13 14 19 20 13 14 19 20 23 23 1 14 19 20 1 14 19 20 1 14 19 20 22 22 22 3 3 3 5 5 5 2 2 2 6 35 6 35 6 35 6 35 6 6 6 6 24 24 24 24 21 21 21 21 3 3 3 3 24 24 24 24 4 35 4 35 4 35 4 35 4 4 4 4 34 34 34 34 5 5 37 2 6 25 27 28 4 4 4 -133.4527 32.3323 -41.3188 129.0503 119.4994 -74.7157 -148.3667 22.0024 -116.9404 -28.4688 -97.5777 159.0843 159.7303 33.4303 150.7184 47.3804 48.0264 -78.2736 25.2812 -78.0568 -77.4108 156.2892 -26.2993 93.561 -147.4071 170.2023 57.0112 -75.664 -75.2047 47.6612 165.8731 53.7661 -69.593 171.0153 -18.6119 -149.0893 42.6052 -87.8721 154.0121 23.5347 -102.6521 126.8706 22.6858 -120.0906 5.7573 134.0171 44.269 98.7186 -59.3791 -169.4178 7.415 -70.3195 -152.328 107.2364 3.2788 152.4581 36.2475 -98.8351 44.6477 10.8158 -103.5313 145.5385 -82.2299 40.8294 -7.3572 115.7022 21.4676 144.5269 148.2342 -88.7065 64.5979 151.3707 -21.5909 -106.1117 78.3782 -13.4255 172.6577 -113.3492 163.5785 54.9012 -120.9553 6.301 18.0156 -75.0486 40.3169 150.3129 -47.1431 -161.5729 87.2784 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00006 0.00094 0.00137 0.00195 0.00267 0.00353 0.00459 0.00522 0.00576 0.00622 0.00679 0.00686 0.00799 0.00870 0.00909 0.00938 0.00962 0.01102 0.01242 0.01486 0.01731 0.01863 0.02128 0.02250 0.02353 0.02652 0.02901 0.03246 0.03644 0.03672 0.03832 0.04000 0.04352 0.04551 0.04700 0.04986 0.05528 0.05631 0.06105 0.06241 0.06608 0.06962 0.07058 0.07378 0.07624 0.08212 0.08552 0.09192 0.09557 0.09694 0.10339 0.10640 0.10969 0.11092 0.11162 0.11911 0.12556 0.12665 0.13158 0.13521 0.13968 0.14078 0.14342 0.14544 0.14997 0.15788 0.16619 0.16641 0.17450 0.18928 0.19187 0.19379 0.20025 0.23728 0.24359 0.26820 0.27717 0.28722 0.31397 0.33805 0.37600 0.39753 0.40746 0.42726 0.43147 0.43282 0.44005 0.44697 0.46522 0.48520 0.50364 0.50743 0.51232 0.51390 0.51879 0.52262 0.52500 0.52754 0.52845 0.53478 0.69816 1.09884 1.33320 2.03906 4.15769 Angle between quadratic step and forces= 82.83 degrees. 1 2 0.00078287 0.00000071 0.00000101 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 4.86461 4.20041 2.97634 3.23313 3.45754 3.21733 3.62974 3.23622 3.43918 3.56140 3.22084 4.00202 4.13462 3.54491 3.24229 3.20368 4.19584 3.79107 3.21675 3.58915 3.21475 3.78178 4.04599 3.47800 3.22019 3.44870 1.86456 1.82417 1.82723 1.82810 3.94681 1.83732 1.81782 3.72697 1.82036 3.91476 3.71281 3.24000 3.21146 1.58442 1.54130 1.86860 1.81447 1.84582 1.81647 1.98176 2.01269 1.96816 1.94126 1.92649 1.87985 1.92624 1.91101 1.87723 1.18804 2.38050 1.51544 1.93123 1.53316 2.68574 1.61240 1.86650 1.84935 1.80804 1.33729 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4.20049 2.97640 3.23310 3.45756 3.21732 3.62986 3.23626 3.43920 3.56131 3.22084 4.00156 4.13567 3.54503 3.24220 3.20366 4.19598 3.79115 3.21675 3.58896 3.21474 3.78168 4.04675 3.47764 3.22027 3.44912 1.86446 1.82419 1.82724 1.82811 3.94612 1.83732 1.81783 3.72709 1.82035 3.91487 3.71267 3.23994 3.21146 1.58447 1.54130 1.86862 1.81433 1.84580 1.81647 1.98199 2.01277 1.96798 1.94127 1.92651 1.87989 1.92619 1.91094 1.87727 1.18811 2.38058 1.51599 1.93079 1.53275 2.68634 1.61207 1.86651 1.84936 1.80803 1.33737 2.59178 1.25603 1.82359 1.66002 2.49195 1.79108 1.76714 1.86732 1.81736 1.50463 1.57086 1.80043 2.25737 2.88539 1.62235 1.71408 1.29321 1.66087 2.21198 1.53875 2.08783 1.90747 1.81814 1.88763 2.03968 2.98880 1.76491 1.93118 2.12665 1.89706 2.03003 1.90511 2.00711 2.62163 1.64874 1.74500 1.71610 1.76531 1.89887 2.19646 2.48188 3.32079 2.90852 3.12318 3.14172 3.53516 3.10823 3.00883 3.14487 -2.32959 0.56429 -0.72124 2.25171 2.08523 -1.30407 -2.58961 0.38334 -2.04191 -0.49777 -1.70298 2.77671 2.78803 0.58354 2.63041 0.82692 0.83824 -1.36625 0.44108 -1.36241 -1.35108 2.72761 -0.45999 1.63214 -2.57375 2.97056 0.99514 -1.32072 -1.30941 0.83501 2.89818 0.93795 -1.21507 2.98442 -0.32471 -2.60147 0.74302 -1.53374 2.68810 0.41134 -1.79134 2.21508 0.39588 -2.09639 0.09993 2.33862 0.77341 1.72325 -1.03652 -2.95706 0.12909 -1.22739 -2.65910 1.87128 0.05463 2.65800 0.62986 -1.72796 0.77869 0.18838 -1.80711 2.53993 -1.43506 0.71236 -0.12799 2.01943 0.37467 2.52209 2.58740 -1.54836 1.12755 2.64239 -0.37665 -1.85133 1.36969 -0.23298 3.01466 -1.97729 2.85535 0.95870 -2.10918 0.11174 0.31224 -1.30944 0.70444 2.62418 -0.82313 -2.82075 1.52258 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000016 0.004244 0.000783 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.412223e-07 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 1162 A 1010 A 1010 1669 1162 145 143 5041.9795765283 37 37 37 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 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3.168972 0.000000 2.809626 3.483701 3.164269 3.977975 2.797333 3.320821 1.824973 6.204392 4.957558 3.561116 0.972269 2.454151 2.823369 4.487813 4.233737 3.328698 3.297216 4.378273 2.903069 4.927511 0.000000 5.386966 3.084978 6.428551 7.255743 7.557986 4.059821 5.380273 0.966927 2.088562 7.272758 6.124439 6.828229 2.938066 6.021384 9.114809 8.251415 7.164323 3.873474 5.292262 3.407199 5.694872 0.000000 2.787178 6.995329 7.286929 3.014948 4.651666 4.073636 5.618225 7.830467 8.123078 7.616393 3.497886 5.975992 5.412598 3.138494 5.897604 3.137786 0.963290 7.819974 4.147397 5.366472 4.242210 7.822863 0.000000 3.685231 6.407440 5.487480 3.420066 3.145596 4.876390 4.280498 8.604246 7.869904 5.475534 2.394380 4.189120 5.412966 4.704621 3.991454 1.972225 2.265984 7.082523 4.128085 6.547267 2.972750 8.290524 2.826610 0.000000 4.107254 5.975702 5.857140 1.875884 4.652720 4.148580 3.674173 8.060152 7.539649 5.479891 3.028286 5.080325 4.974639 3.709052 5.681107 3.804708 2.578286 6.230111 2.827928 5.712289 3.125726 7.821547 3.237927 1.964732 0.000000 4.623676 7.623678 8.360488 1.715747 6.565902 4.444278 5.948468 8.403440 8.903561 8.213773 4.914006 7.436980 6.132471 2.650791 7.746503 5.184105 2.738360 7.912825 3.804231 5.487451 5.267664 8.496492 2.592780 3.873612 2.887661 0.000000 4.780436 6.343245 4.573599 4.588233 2.971602 5.804192 4.000048 9.199732 7.894665 4.298490 2.820930 3.447353 5.821948 6.032649 3.303017 2.711837 3.865717 6.906946 4.831985 7.505438 3.035569 8.725603 4.519883 1.714535 2.788457 5.344567 0.000000 4.925090 8.075790 7.085764 4.044185 4.420062 6.166568 5.892017 10.052142 9.529403 6.962769 4.046037 5.719629 6.988354 5.470621 4.869750 2.817945 3.038600 8.681697 5.393014 7.748580 4.668193 9.820797 3.087761 1.699431 2.835158 3.816322 2.775938 0.000000 5.558419 6.672551 7.771567 1.695313 7.259830 4.263611 4.896759 7.884104 8.075250 7.225315 5.253041 7.420799 5.603921 3.145079 8.461724 6.434599 4.261362 6.395351 2.823072 5.170892 5.104676 7.887107 4.659999 4.742948 2.853403 2.680502 5.580967 5.222799 0.000000 5.153202 1.920776 1.884610 6.866505 4.729547 5.021950 2.828321 5.533807 2.866194 2.955062 4.066418 3.041574 3.169042 6.933213 5.769008 6.147808 6.465364 3.019776 5.036704 5.951923 3.324253 4.652245 7.381356 6.205142 6.231953 8.353590 5.724525 7.898392 7.607098 0.000000 3.497557 5.813301 4.518587 6.747465 1.701172 5.713325 5.352737 7.648681 6.533473 5.791729 3.116227 2.899986 5.162759 6.743461 2.735657 2.842300 4.633482 7.296107 6.193788 7.025028 3.718333 7.160082 5.110768 4.469157 5.902119 7.354849 4.632648 5.646189 8.265892 4.994551 0.000000 6.902973 4.810862 1.704397 8.657824 4.768086 7.493980 4.700623 8.322646 5.556080 2.759225 5.301662 2.878763 5.860357 9.152040 4.910137 6.555988 7.905251 5.607044 7.251754 8.663577 4.793801 7.424207 8.772297 6.910894 7.474404 10.004482 5.843488 8.423378 9.464245 2.897350 5.211926 0.000000 4.020378 3.081268 3.988983 3.469837 4.811418 3.005337 0.986680 5.829702 4.735055 3.715092 2.847002 4.103833 2.672002 4.126299 6.113265 5.098345 4.167945 3.148624 1.783199 4.365766 2.046974 5.379411 5.099406 4.071265 3.091031 5.129667 4.113705 5.588262 3.955345 3.674996 5.734180 5.674813 0.000000 4.870376 3.779737 7.096525 6.375796 7.645320 3.190587 5.487222 0.967389 3.367395 7.806248 5.961512 7.232402 2.902619 4.868540 9.299546 7.984449 6.442450 4.412065 4.630479 2.071600 5.653354 1.526033 6.996262 7.880240 7.257209 7.464324 8.579839 9.272348 6.991946 5.490551 7.318710 8.312634 5.218609 0.000000 3.336348 6.475884 8.049178 2.616784 6.472073 2.772052 5.698975 6.275142 7.380133 8.313621 4.637249 7.220846 4.722735 0.961949 7.992853 5.461163 2.740519 7.016739 3.279301 3.367657 4.965489 6.531911 2.714394 4.822372 4.117640 2.548994 6.313729 5.390136 3.791225 7.539447 6.729447 9.659088 4.914343 5.333180 0.000000 1.575014 5.629660 6.906469 4.733499 4.968713 2.977960 5.609773 5.312752 6.140793 7.787175 3.797742 5.860004 3.911140 3.417221 6.576700 4.488042 3.078276 6.846659 4.379422 3.658698 4.338478 5.405791 3.226929 4.998289 5.304352 5.012596 6.267967 5.965661 6.243882 6.313038 4.483624 8.230278 5.277649 4.634882 3.099848 0.000000 5.086859 3.343739 2.987079 4.751170 4.753150 4.506574 0.965307 6.826831 5.037789 2.231381 3.364632 3.544417 3.682391 5.675401 5.719358 5.430071 5.241770 3.262704 3.356857 5.833826 2.451314 6.205961 6.192425 4.484757 3.833727 6.355289 3.878270 6.013436 5.105130 3.189890 5.873188 4.575435 1.591962 6.372155 6.421934 6.496562 0.000000 H8Mo6O22Pt(2-,3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1122.7048000000002 AuxInfo=1/0/N:2;3;4;5;6;24;7;8;11;14;17;9;10;12;13;15;16;18;19;20;25;26;27;28;29;30;31;32;1;36/CRV:;;;;;;;;3*1.1;;;;;;;;;;;;;;;;;;;/rA:37nPtMoMoMoMoMoOOO1O1O3OOO3O1OO3O1OO1HHHMoOO1O1O1O1OO1O1HHHHH/rB:;;;;s1;;;s2;s3;s1s5;s3s5;s2s6;s4s6;s5;s5;s1;s2;s4s6;s6;s11;s8;s17;s16s17;s4s24;s4;s24;s24;s4;s2s3;s5;s3;s7;s8;s14;s1;s7;/rC:-.9567,.2686,1.8418;2.708,2.2399,-.4212;3.5597,-1.2216,-.9259;-3.0966,.7694,-1.5005;.7402,-2.8175,1.0885;-.9432,2.3905,.3844;1.227,.4974,-1.8016;1.604,5.1829,1.8794;3.608,3.2666,.6098;3.2148,-1.3258,-2.6001;-.0472,-.9363,.2103;2.3043,-2.0945,.0611;1.0475,2.1898,.3455;-3.0515,2.1888,.0705;1.1621,-4.453,.8772;-1.1563,-2.9205,1.0817;-2.5991,-.5971,.6196;2.7287,2.9873,-1.9508;-1.1382,1.7285,-1.3218;-1.0137,4.0262,.857;.5256,-.4754,-.426;2.2766,4.5679,1.5565;-3.4315,-.7597,1.0762;-1.8164,-2.2905,-.6667;-2.1992,-.8243,-1.9173;-4.6552,.3316,-.9323;-.5772,-3.0647,-1.5636;-3.2401,-3.2099,-.7931;-3.4118,1.5284,-2.9833;3.6771,.5817,-.391;1.1281,-2.4075,2.6933;5.0854,-1.9354,-.6654;.346,.9296,-1.9038;.7705,4.8135,1.5559;-3.648,1.9297,.7792;-1.6297,1.1156,2.9866;1.4637,.0569,-2.6273;/R:/0/N:3,2,5,4,24,6,10,32,9,18,15,31,26,29,27,28,20,30,12,13,16,25,14,19,11,17,1;7;8/E:(7,8)(9,10)(11,12)(13,14)(15,16);;/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,23.3,25.3,26.3;; 0.0738161 0.0636301 0.0462805 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= 1133 1133 1133 1133 1133 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -2190.50251600224 -2190.50251600160 0.000000000646 -2190.50251600230 -0.000000000703 -2190.50251600 3 2.0081 1.835582430957e+03 -1.515609844686e+04 6.088033923371e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761207309 LenY= 14759855903 Requested convergence on RMS density matrix=1.00D-08 within 350 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.0081 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11300 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= 670000000 NMat= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.49D-13 1.00D-09 XBig12= 2.05D+03 8.48D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.49D-13 1.00D-09 XBig12= 2.40D+03 6.15D+00. 111 vectors produced by pass 2 Test12= 2.49D-13 1.00D-09 XBig12= 4.64D+01 5.05D-01. 111 vectors produced by pass 3 Test12= 2.49D-13 1.00D-09 XBig12= 1.61D+00 8.39D-02. 111 vectors produced by pass 4 Test12= 2.49D-13 1.00D-09 XBig12= 2.82D-02 9.67D-03. 111 vectors produced by pass 5 Test12= 2.49D-13 1.00D-09 XBig12= 3.38D-04 9.00D-04. 111 vectors produced by pass 6 Test12= 2.49D-13 1.00D-09 XBig12= 3.41D-06 6.81D-05. 93 vectors produced by pass 7 Test12= 2.49D-13 1.00D-09 XBig12= 3.06D-08 8.07D-06. 35 vectors produced by pass 8 Test12= 2.49D-13 1.00D-09 XBig12= 2.05D-10 5.26D-07. 7 vectors produced by pass 9 Test12= 2.49D-13 1.00D-09 XBig12= 2.01D-12 5.47D-08. 3 vectors produced by pass 10 Test12= 2.49D-13 1.00D-09 XBig12= 5.56D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 915 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 420.620 -4.127 393.539 3.690 -0.017 311.781 914.440 -13.337 881.405 -5.404 -10.665 857.372 -0.1070 -12.464 -4.448 -4.158 -0.2046 -0.5503 0.8095 0.1407 16.382 5.845 5.464 0.8688 0.2789 0.4092 0.0988 0.3796 0.9199 -0.0896 0.924 -0.3716 0.9911 0.0457 -0.1253 -0.0121 -1.0E-4 0.0123 0.424 0.005 -0.428 0.151 0.002 -0.153 0.141 0.002 -0.143 2 Mo 95 0.4764 -0.077 0.8758 0.5117 0.8344 -0.2049 0.715 -0.5458 -0.4369 -0.002 -0.0013 0.0033 0.068 0.047 -0.115 0.024 0.017 -0.041 0.023 0.016 -0.038 3 Mo 95 -0.644 0.7373 0.2042 -0.3991 -0.5515 0.7325 0.6527 0.3902 0.6494 -0.0066 -0.0026 0.0092 0.231 0.091 -0.322 0.082 0.033 -0.115 0.077 0.03 -0.108 4 Mo 95 -0.6206 -0.3753 0.6885 0.6694 0.2036 0.7144 -0.4083 0.9043 0.1249 -0.0034 -0.003 0.0064 0.119 0.104 -0.223 0.042 0.037 -0.079 0.04 0.035 -0.074 5 Mo 95 0.0426 0.8948 0.4444 0.9969 -0.0086 -0.0783 0.0662 -0.4464 0.8924 -0.2549 0.1187 0.1361 8.902 -4.148 -4.754 3.176 -1.48 -1.696 2.969 -1.384 -1.586 6 Mo 95 0.296 0.9356 -0.1926 0.3156 0.0946 0.9442 0.9015 -0.3403 -0.2672 -0.0072 -0.0019 0.0091 0.522 0.138 -0.66 0.186 0.049 -0.236 0.174 0.046 -0.22 7 O 17 0.9152 -0.3343 0.225 -0.2486 -0.0292 0.9682 0.3171 0.942 0.1099 -0.0049 -0.0023 0.0072 0.352 0.166 -0.518 0.126 0.059 -0.185 0.117 0.055 -0.173 8 O 17 -0.0763 -0.2498 0.9653 0.295 0.9191 0.2612 0.9524 -0.3047 -0.0035 -0.0231 -0.018 0.0411 1.674 1.301 -2.975 0.597 0.464 -1.062 0.558 0.434 -0.992 9 O 17 0.7311 -0.197 0.6532 0.5751 0.693 -0.4348 -0.367 0.6935 0.62 -0.0017 5.0E-4 0.0012 0.126 -0.036 -0.09 0.045 -0.013 -0.032 0.042 -0.012 -0.03 10 O 17 0.4416 0.7939 -0.4181 0.7826 -0.1129 0.6122 -0.4388 0.5975 0.6711 -0.0267 -0.0233 0.0499 1.929 1.683 -3.611 0.688 0.6 -1.289 0.643 0.561 -1.205 11 O 17 0.5179 0.102 0.8494 0.5285 0.7426 -0.4114 0.6726 -0.662 -0.3307 -0.0024 -0.0022 0.0045 0.173 0.156 -0.328 0.062 0.056 -0.117 0.058 0.052 -0.11 12 O 17 0.1192 0.9202 0.3729 0.9874 -0.0704 -0.1419 0.1043 -0.3851 0.917 -0.0787 -0.0538 0.1325 5.696 3.894 -9.59 2.032 1.39 -3.422 1.9 1.299 -3.199 13 O 17 0.4951 0.5976 0.6307 0.8268 -0.1009 -0.5534 -0.2671 0.7955 -0.544 -0.038 -0.0208 0.0588 2.746 1.509 -4.255 0.98 0.538 -1.518 0.916 0.503 -1.419 14 O 17 -0.3633 -0.2166 0.9061 0.8301 0.3664 0.4204 -0.4231 0.9049 0.0467 -0.0024 -4.0E-4 0.0029 0.176 0.032 -0.208 0.063 0.011 -0.074 0.059 0.011 -0.069 15 O 17 -0.5293 0.1046 0.842 0.8484 0.0537 0.5267 0.0099 0.9931 -0.1172 -0.0052 -0.0034 0.0086 0.374 0.246 -0.62 0.133 0.088 -0.221 0.125 0.082 -0.207 16 O 17 0.7766 0.0022 -0.6299 -0.2628 0.9099 -0.3208 0.5725 0.4147 0.7073 -0.3617 -0.3484 0.7101 26.169 25.212 -51.381 9.338 8.996 -18.334 8.729 8.41 -17.139 17 O 17 -0.5604 0.6898 0.4584 0.6796 0.6993 -0.2215 0.4734 -0.1874 0.8607 -0.028 -0.019 0.047 2.024 1.377 -3.4 0.722 0.491 -1.213 0.675 0.459 -1.134 18 O 17 0.1932 0.9808 0.0282 0.2843 -0.0835 0.9551 0.9391 -0.1765 -0.295 -0.0966 -0.0732 0.1698 6.987 5.299 -12.286 2.493 1.891 -4.384 2.331 1.768 -4.098 19 O 17 0.8558 -0.0416 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0.194042e+01 0.287896 0.662904 22 0.189115e+01 0.276725 0.637183 23 0.181530e+01 0.258949 0.596252 24 0.180399e+01 0.256235 0.590002 25 0.176254e+01 0.246139 0.566757 26 0.168897e+01 0.227623 0.524122 27 0.166106e+01 0.220386 0.507457 28 0.164797e+01 0.216950 0.499546 29 0.161742e+01 0.208823 0.480832 30 0.159427e+01 0.202561 0.466415 31 0.158377e+01 0.199691 0.459806 32 0.156591e+01 0.194766 0.448464 33 0.154692e+01 0.189467 0.436265 34 0.153701e+01 0.186677 0.429839 35 0.148965e+01 0.173084 0.398541 36 0.146904e+01 0.167033 0.384607 37 0.144193e+01 0.158943 0.365980 38 0.141760e+01 0.151554 0.348966 39 0.138861e+01 0.142582 0.328306 40 0.137199e+01 0.137351 0.316263 41 0.132519e+01 0.122278 0.281556 42 0.131197e+01 0.117922 0.271526 43 0.130750e+01 0.116443 0.268119 44 0.129956e+01 0.113795 0.262023 45 0.127230e+01 0.104591 0.240830 46 0.126960e+01 0.103667 0.238701 47 0.125042e+01 0.097057 0.223482 48 0.123960e+01 0.093283 0.214791 49 0.122232e+01 0.087183 0.200747 50 0.122039e+01 0.086498 0.199169 51 0.121867e+01 0.085886 0.197759 52 0.121005e+01 0.082802 0.190658 53 0.119864e+01 0.078688 0.181186 54 0.119751e+01 0.078278 0.180241 55 0.119051e+01 0.075733 0.174381 56 0.118455e+01 0.073555 0.169366 57 0.117383e+01 0.069604 0.160270 58 0.116242e+01 0.065362 0.150502 59 0.114997e+01 0.060686 0.139736 60 0.113872e+01 0.056418 0.129907 61 0.113019e+01 0.053153 0.122389 62 0.112511e+01 0.051195 0.117880 63 0.112174e+01 0.049891 0.114879 64 0.111877e+01 0.048742 0.112232 65 0.111560e+01 0.047510 0.109395 66 0.110867e+01 0.044804 0.103164 67 0.110657e+01 0.043979 0.101266 68 0.108478e+01 0.035343 0.081380 69 0.106818e+01 0.028643 0.065953 70 0.106550e+01 0.027554 0.063446 71 0.105933e+01 0.025032 0.057638 0.300000e+01 0.477121 1.098612 0.151758e+10 9.181152 21.140383 0.588656e+08 7.769862 17.890768 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4871 -1.2397 2.8337 4.6612 -383.8188 -409.2792 -327.0600 -7.3384 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 3-A -2190.502516 2.008074 0. 2.000043 2.381E-9 1.096E-5 0.1607009 0.2013301 -9.6244347,-26.2156241,35.8400588,6.3665679,11.0966024,-4.2854441 C01 [X(H8Mo6O22Pt1)] -1.3228876 0.4393212 -1.1916269 0.37432 0.0022384 0.0923049 0.1235358 0.0410768 0.745691 0.090723 0.8081486 0.3384347 2.9479007 -0.0880502 0.1767153 -0.2109312 2.8558665 0.2125095 0.3800901 -0.0008643 2.1064977 2.9052917 -0.0026605 0.3390183 0.2929923 2.8205568 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