Gaussian 09 GINC-KIMIK2078 CBGUSER 000276082 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.1058 0 1 AuxInfo=1/0/N:9,10,7,8,11,12,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s4;s5;s3;s3;s1s7;s2s8;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19631.inp" -scrdir="/scratch/" chk=000276082.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000276082 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 11 31 12 32 4 5 9 10 6 7 13 6 8 14 15 16 11 17 18 12 19 20 21 22 23 24 25 26 27 28 29 30 1.4367 0.9754 1.4451 0.9732 1.574 1.5754 1.5278 1.5225 1.5489 1.5238 1.111 1.55 1.5215 1.1085 1.0953 1.0941 1.5301 1.1083 1.1083 1.5287 1.1092 1.1096 1.0969 1.0946 1.0957 1.0967 1.0976 1.0953 1.1047 1.1073 1.106 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 4 4 4 5 5 9 3 3 3 6 6 7 3 3 3 6 6 8 4 4 4 5 5 15 4 4 4 11 11 17 5 5 5 12 12 19 3 3 3 21 21 22 3 3 3 24 24 25 1 1 1 7 7 27 2 2 2 8 8 29 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 31 32 5 9 10 9 10 10 6 7 13 7 13 13 6 8 14 8 14 14 5 15 16 15 16 16 11 17 18 17 18 18 12 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 110.7026 110.2045 88.9906 112.4741 115.8864 112.671 115.5617 109.9637 89.961 118.767 111.2973 115.1735 112.255 108.4841 89.8729 118.8231 111.2938 114.7123 111.6708 109.3088 90.8403 114.5589 114.6757 114.3501 114.6151 107.4097 111.7859 110.7888 109.0884 109.6879 109.9568 105.3313 111.7122 111.5993 109.9915 109.2266 109.3272 104.7369 111.0091 111.5186 112.1515 107.6051 106.8442 107.4616 111.9141 111.1274 111.3854 107.0015 107.622 107.5585 112.0411 108.2492 102.3276 111.7051 112.3729 109.6909 104.3246 108.544 109.0976 112.1019 112.5254 109.9995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 31 31 31 32 32 32 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9 3 3 3 7 7 7 13 13 13 3 3 3 6 6 6 13 13 13 3 3 3 8 8 8 14 14 14 3 3 3 6 6 6 14 14 14 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 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 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 27 28 8 29 30 6 7 13 6 7 13 6 7 13 6 8 14 6 8 14 6 8 14 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 5 15 16 5 15 16 5 15 16 11 17 18 11 17 18 11 17 18 4 15 16 4 15 16 4 15 16 12 19 20 12 19 20 12 19 20 1 27 28 1 27 28 1 27 28 2 29 30 2 29 30 2 29 30 51.4173 -72.1982 172.0022 174.268 -66.0455 53.8154 4.3466 123.3509 -109.6212 118.5448 -122.451 4.577 -113.761 5.2433 132.2712 -4.3438 -122.7655 108.9514 -118.359 123.2192 -5.0639 114.055 -4.3668 -132.6499 68.5419 -171.4785 -50.8966 167.2929 -72.7275 47.8544 -62.2225 57.7572 178.339 49.0266 168.5863 -71.5026 -53.1194 66.4403 -173.6486 177.9546 -62.4857 57.4254 -4.4179 112.9739 -122.1387 -126.5201 -9.1284 115.759 108.6712 -133.937 -9.0496 81.2046 -41.4663 -156.9747 -173.893 63.4361 -52.0723 -47.1412 -169.812 74.6795 4.414 -113.1603 122.1877 126.3986 8.8243 -115.8277 -108.5336 133.8921 9.2401 -76.5349 46.072 161.8681 178.9607 -58.4325 57.3636 52.6636 175.2705 -68.9334 65.4867 -172.86 -49.0787 -171.217 -49.5637 74.2175 -55.8329 65.8204 -170.3984 177.3276 60.0714 -64.5427 53.3753 -63.8809 171.505 -60.6925 -177.9487 57.4372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 192 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31188 LenC2= 6006 LenP2D= 20541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.90D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00261 0.00328 0.00379 0.00401 0.00442 0.00464 0.00485 0.01060 0.01087 0.02153 0.02419 0.02861 0.03306 0.03384 0.03482 0.03716 0.04005 0.04569 0.04779 0.04805 0.04850 0.04857 0.05407 0.05440 0.05477 0.05510 0.05561 0.05653 0.05673 0.06054 0.06079 0.06789 0.07193 0.08403 0.08547 0.08589 0.08684 0.10567 0.10940 0.11690 0.12046 0.12382 0.12454 0.13486 0.13987 0.15388 0.15985 0.15989 0.16001 0.16009 0.16027 0.16318 0.16581 0.18215 0.21652 0.21931 0.22193 0.22861 0.23738 0.24230 0.26415 0.27310 0.29013 0.29499 0.29710 0.30162 0.30588 0.30992 0.32495 0.32635 0.32704 0.32772 0.32826 0.32897 0.32989 0.33071 0.33211 0.33306 0.33957 0.34041 0.34123 0.34150 0.34163 0.34278 0.34305 0.34891 0.37129 0.40503 0.51233 0.52571 RFO step: Lambda=-1.43577408D-07. 1 2 3 0.00184752 0.00000134 0.00000000 0.00000194 0.00000175 0.00000175 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 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 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 2.78807 1.87258 2.78675 1.87153 3.01006 3.01088 2.91039 2.91583 2.95714 2.90090 2.09457 2.95785 2.90277 2.09866 2.09245 2.08468 2.91345 2.09515 2.10186 2.89581 2.09047 2.09454 2.09171 2.09399 2.09002 2.08894 2.09083 2.09124 2.10020 2.08405 2.10088 2.10230 1.89063 1.90961 1.51657 2.02158 1.97550 2.01869 1.97041 1.93083 1.55194 2.11575 1.89059 2.07037 1.91475 1.89381 1.55144 2.12403 1.88546 2.06906 1.89933 1.90329 1.55078 1.95111 2.05248 1.94591 2.04936 1.89558 1.98830 1.92508 1.90187 1.89448 1.89944 1.84943 1.97613 1.93553 1.90597 1.89742 1.88442 1.86013 1.94505 1.94153 1.93815 1.87851 1.87377 1.88382 1.96212 1.93317 1.93520 1.87588 1.87966 1.87426 1.96598 1.92591 1.81696 1.92507 1.93609 1.88997 1.86575 1.92940 1.93275 1.92842 1.91805 1.88980 1.04095 -1.11890 3.13985 3.13931 -1.04418 1.05028 0.32944 2.48124 -1.59790 2.37325 -1.75814 0.44591 -1.65355 0.49825 2.70229 -0.32936 -2.48234 1.58100 -2.37588 1.75433 -0.46552 1.65854 -0.49443 -2.71428 1.22286 -2.96386 -0.86532 2.96017 -1.22655 0.87199 -1.05501 1.04146 3.13999 0.83447 2.93341 -1.27073 -0.85348 1.24545 -2.95869 3.13635 -1.04791 1.03114 -0.33514 1.63266 -2.44026 -2.52511 -0.55732 1.65295 1.56904 -2.74636 -0.53609 1.29746 -0.83793 -2.86124 -3.10425 1.04355 -0.97976 -0.90512 -3.04051 1.21937 0.33504 -1.63764 2.44292 2.53412 0.56144 -1.64119 -1.56195 2.74855 0.54592 -1.27824 0.86009 2.90482 3.11886 -1.02600 1.01873 0.93366 3.07199 -1.16646 1.07471 -3.04816 -0.95416 -3.05637 -0.89605 1.19794 -1.05112 1.10920 -3.08000 -3.10248 1.08038 -1.00400 1.02134 -1.07898 3.11982 -0.99014 -3.09046 1.10834 -0.00005 0.00003 0.00001 0.00002 0.00000 -0.00003 -0.00005 0.00006 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00004 0.00003 0.00000 0.00001 -0.00003 0.00001 -0.00002 -0.00004 -0.00002 0.00000 -0.00004 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00004 0.00004 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 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-0.00001 0.00002 0.00004 0.00002 0.00019 0.00006 0.00005 0.00003 0.00015 -0.00003 -0.00003 0.00010 -0.00006 -0.00001 0.00007 0.00006 0.00008 -0.00006 0.00004 -0.00002 -0.00003 0.00005 0.00006 0.00007 0.00003 0.00004 0.00006 0.00005 0.00004 -0.00002 0.00003 0.00002 -0.00010 -0.00005 0.00004 -0.00021 0.00041 -0.00039 0.00023 -0.00005 0.00006 -0.00005 0.00021 -0.00030 0.00044 -0.00023 0.00012 -0.00017 0.00016 -0.00026 0.00043 -0.00016 0.00004 0.00043 -0.00028 0.00021 -0.00027 -0.00007 0.00013 -0.00012 0.00000 -0.00002 0.00001 0.00000 0.00005 -0.00008 0.00004 -0.00008 0.00004 0.00003 -0.00002 0.00000 -0.00002 0.00007 -0.00001 -0.00003 0.00011 -0.00002 -0.00006 -0.00004 -0.00001 0.00002 0.00002 0.00005 -0.00001 0.00001 -0.00002 -0.00005 -0.00001 0.00005 0.00009 0.00000 -0.00013 0.00000 -0.00023 -0.00029 -0.00025 -0.00040 -0.00038 -0.00028 -0.00039 -0.00072 -0.00091 -0.00084 -0.00117 -0.00135 -0.00072 -0.00105 -0.00123 0.00039 0.00068 0.00090 0.00067 0.00095 0.00118 0.00088 0.00117 0.00139 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0.00004 0.00015 0.00005 -0.00006 -0.00243 -0.00227 -0.00225 0.00005 0.00013 0.00007 -0.00094 -0.00134 -0.00131 -0.00144 -0.00184 -0.00181 -0.00142 -0.00182 -0.00179 0.00094 0.00133 0.00125 0.00147 0.00186 0.00178 0.00179 0.00218 0.00211 0.00014 0.00013 0.00008 -0.00006 -0.00007 -0.00012 -0.00022 -0.00023 -0.00028 0.00016 0.00011 0.00004 -0.00062 -0.00067 -0.00074 -0.00008 -0.00013 -0.00020 0.00098 0.00167 0.00166 0.00114 0.00183 0.00182 0.00137 0.00206 0.00206 0.00026 0.00014 0.00016 0.00000 -0.00012 -0.00010 0.00001 -0.00012 -0.00010 -0.00096 -0.00172 -0.00161 -0.00150 -0.00225 -0.00214 -0.00144 -0.00219 -0.00208 -0.00036 -0.00030 -0.00018 0.00005 0.00011 0.00023 -0.00012 -0.00006 0.00006 -0.00013 -0.00024 -0.00037 0.00012 0.00001 -0.00012 0.00008 -0.00003 -0.00016 0.00089 0.00090 0.00086 0.00081 0.00083 0.00079 0.00073 0.00075 0.00070 2.78777 1.87264 2.78674 1.87158 3.01009 3.01080 2.91027 2.91593 2.95724 2.90090 2.09458 2.95794 2.90277 2.09867 2.09235 2.08466 2.91359 2.09512 2.10190 2.89578 2.09049 2.09451 2.09164 2.09396 2.09003 2.08886 2.09083 2.09121 2.10021 2.08407 2.10090 2.10232 1.89061 1.90953 1.51688 2.02105 1.97612 2.01820 1.97065 1.93077 1.55198 2.11570 1.89092 2.07004 1.91506 1.89364 1.55152 2.12361 1.88586 2.06883 1.89957 1.90331 1.55102 1.95165 2.05195 1.94638 2.04877 1.89555 1.98837 1.92526 1.90167 1.89443 1.89943 1.84942 1.97610 1.93557 1.90592 1.89745 1.88432 1.86024 1.94493 1.94146 1.93816 1.87860 1.87388 1.88381 1.96214 1.93317 1.93524 1.87583 1.87973 1.87419 1.96614 1.92584 1.81706 1.92489 1.93612 1.88994 1.86558 1.92940 1.93279 1.92858 1.91809 1.88974 1.03852 -1.12117 3.13760 3.13936 -1.04405 1.05035 0.32850 2.47990 -1.59921 2.37181 -1.75997 0.44410 -1.65497 0.49643 2.70050 -0.32842 -2.48101 1.58225 -2.37441 1.75619 -0.46373 1.66034 -0.49225 -2.71217 1.22300 -2.96373 -0.86524 2.96011 -1.22661 0.87187 -1.05523 1.04123 3.13971 0.83464 2.93351 -1.27069 -0.85410 1.24477 -2.95943 3.13627 -1.04804 1.03094 -0.33416 1.63432 -2.43860 -2.52398 -0.55549 1.65477 1.57041 -2.74430 -0.53403 1.29772 -0.83779 -2.86108 -3.10424 1.04343 -0.97986 -0.90511 -3.04062 1.21927 0.33408 -1.63935 2.44131 2.53262 0.55919 -1.64333 -1.56339 2.74636 0.54384 -1.27860 0.85979 2.90464 3.11890 -1.02589 1.01896 0.93354 3.07194 -1.16640 1.07458 -3.04840 -0.95453 -3.05625 -0.89604 1.19782 -1.05104 1.10917 -3.08016 -3.10160 1.08129 -1.00315 1.02215 -1.07815 3.12060 -0.98941 -3.08971 1.10904 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000016 0.006497 0.001848 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.257187e-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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 11 31 12 32 4 5 9 10 6 7 13 6 8 14 15 16 11 17 18 12 19 20 21 22 23 24 25 26 27 28 29 30 1.4754 0.9909 1.4747 0.9904 1.5929 1.5933 1.5401 1.543 1.5649 1.5351 1.1084 1.5652 1.5361 1.1106 1.1073 1.1032 1.5417 1.1087 1.1123 1.5324 1.1062 1.1084 1.1069 1.1081 1.106 1.1054 1.1064 1.1066 1.1114 1.1028 1.1117 1.1125 -DE/DX = 0.0|-DE/DX = 0.0|-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 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 11 12 4 4 4 5 5 9 3 3 3 6 6 7 3 3 3 6 6 8 4 4 4 5 5 15 4 4 4 11 11 17 5 5 5 12 12 19 3 3 3 21 21 22 3 3 3 24 24 25 1 1 1 7 7 27 2 2 2 8 8 29 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 31 32 5 9 10 9 10 10 6 7 13 7 13 13 6 8 14 8 14 14 5 15 16 15 16 16 11 17 18 17 18 18 12 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 108.3249 109.4125 86.8928 115.8279 113.1876 115.6627 112.8963 110.6284 88.9199 121.2236 108.3228 118.6234 109.7069 108.5075 88.8912 121.6981 108.0288 118.5486 108.8235 109.0502 88.8531 111.7905 117.5987 111.4926 117.4194 108.6087 113.9213 110.2987 108.969 108.5459 108.8298 105.9644 113.2237 110.8974 109.2042 108.7142 107.9693 106.5777 111.4433 111.2412 111.0481 107.6308 107.3591 107.9347 112.421 110.7625 110.8791 107.4798 107.6969 107.387 112.6425 110.3465 104.1043 110.2982 110.9296 108.2874 106.8999 110.5466 110.7382 110.4905 109.8961 108.2778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 31 31 31 32 32 32 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9 3 3 3 7 7 7 13 13 13 3 3 3 6 6 6 13 13 13 3 3 3 8 8 8 14 14 14 3 3 3 6 6 6 14 14 14 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 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 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 7 27 28 8 29 30 6 7 13 6 7 13 6 7 13 6 8 14 6 8 14 6 8 14 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 5 15 16 5 15 16 5 15 16 11 17 18 11 17 18 11 17 18 4 15 16 4 15 16 4 15 16 12 19 20 12 19 20 12 19 20 1 27 28 1 27 28 1 27 28 2 29 30 2 29 30 2 29 59.6421 -64.1082 179.9 179.8694 -59.8269 60.1764 18.8756 142.1648 -91.5528 135.9771 -100.7337 25.5486 -94.7417 28.5475 154.8299 -18.8711 -142.2275 90.5846 -136.1278 100.5159 -26.6721 95.0276 -28.3287 -155.5167 70.0647 -169.8165 -49.5794 169.6052 -70.276 49.9611 -60.4477 59.6711 179.9081 47.8119 168.0718 -72.8076 -48.9011 71.3588 -169.5205 179.6995 -60.0406 59.0801 -19.2018 93.5443 -139.8168 -144.6783 -31.9321 94.7068 89.8992 -157.3547 -30.7158 74.3387 -48.0097 -163.937 -177.8603 59.7913 -56.136 -51.8597 -174.2082 69.8646 19.1966 -93.8296 139.9688 145.1945 32.1683 -94.0333 -89.4933 157.4805 31.2789 -73.2377 49.2795 166.4341 178.6972 -58.7856 58.3691 53.4951 176.0122 -66.8331 61.5764 -174.6465 -54.6694 -175.117 -51.34 68.6371 -60.2249 63.5522 -176.4707 -177.7591 61.9014 -57.5252 58.5184 -61.8211 178.7524 -56.7309 -177.0704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:9,10,7,8,11,12,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s4;s5;s3;s3;s1s7;s2s8;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.446458 0.000000 4.090595 4.557304 0.000000 3.025526 5.635660 1.574015 0.000000 5.198889 3.729778 1.575388 2.207261 0.000000 4.411748 4.935023 2.207577 1.548934 1.549963 0.000000 2.460714 6.333361 2.666052 1.523759 3.431463 2.594015 0.000000 6.375774 2.349178 2.666076 3.424638 1.521494 2.586335 4.273700 0.000000 4.367622 5.368436 1.527751 2.578762 2.582870 3.336830 3.763034 3.770962 0.000000 4.556525 4.280449 1.522451 2.624466 2.620970 3.315410 2.974773 2.967889 2.498027 0.000000 1.436687 7.421482 3.382368 2.528558 4.565194 3.938247 1.530084 5.504074 4.019574 3.464153 0.000000 7.366762 1.445128 3.333486 4.528211 2.524472 3.934333 5.451397 1.528742 3.994734 3.359343 6.474750 0.000000 2.592539 6.528635 2.232055 1.110978 2.906743 2.221919 2.151633 4.310621 2.590873 3.440363 2.657962 5.310777 0.000000 5.753099 4.032479 2.231355 2.898713 1.108492 2.213607 4.308886 2.158484 2.596504 3.437671 5.328257 2.707282 3.259402 0.000000 4.831732 4.898875 2.950692 2.238138 2.236543 1.095334 2.686298 2.671620 4.279128 3.680322 4.195240 4.179907 3.058043 3.048757 0.000000 4.744132 5.632715 3.024782 2.238567 2.238761 1.094079 3.335361 3.328123 3.815298 4.311109 4.576933 4.598051 2.431928 2.420765 1.764619 0.000000 3.402237 5.759374 2.826353 2.179194 3.481592 2.893997 1.108281 3.931690 4.146103 2.635329 2.170722 5.079673 3.079399 4.511582 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56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 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AuxInfo=1/0/N:9,10,7,8,11,12,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s4;s5;s3;s3;s1s7;s2s8;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.759005 0.000000 4.062669 4.721875 0.000000 3.077172 5.894892 1.592857 0.000000 5.138716 3.814783 1.593291 2.191036 0.000000 4.528417 5.081184 2.211784 1.564853 1.565226 0.000000 2.510989 7.071130 2.725573 1.535088 3.585196 2.665858 0.000000 6.587675 2.415947 2.733143 3.588730 1.536078 2.665994 4.796051 0.000000 4.114062 5.225647 1.540111 2.654560 2.652527 3.532854 3.699185 3.702202 0.000000 4.767593 4.701447 1.542990 2.617912 2.613880 3.088575 3.072595 3.076114 2.535189 0.000000 1.475382 8.071504 3.423584 2.579288 4.651186 4.026072 1.541731 5.933624 3.828300 3.707763 0.000000 7.398109 1.474686 3.403720 4.632029 2.562062 4.010928 5.908118 1.532399 3.804205 3.680014 6.816944 0.000000 2.671701 6.449866 2.208119 1.108397 2.677644 2.201606 2.159917 4.203535 2.687169 3.509533 2.751677 5.091210 0.000000 5.286506 4.092660 2.206172 2.665367 1.110563 2.192033 4.190238 2.169446 2.683848 3.507971 5.098268 2.755059 2.695560 0.000000 5.069956 5.119081 2.753586 2.227385 2.223952 1.107275 2.805757 2.801010 4.247953 3.081065 4.302805 4.283254 3.105979 3.097194 0.000000 4.870837 5.628337 3.171242 2.294612 2.292860 1.103167 3.300173 3.293406 4.297256 4.184038 4.630393 4.614578 2.508290 2.493371 1.795162 0.000000 3.445930 6.859782 2.928967 2.183254 3.781054 2.942145 1.108707 4.704308 4.094471 2.710062 2.166452 5.849360 3.085573 4.608465 2.681724 3.742328 0.000000 2.762825 7.725186 3.623064 2.168783 4.154754 2.895824 1.112256 5.360142 4.634131 4.069077 2.172781 6.608267 2.550610 4.681634 2.962567 3.196128 1.773326 0.000000 6.767263 2.628416 2.956150 3.797333 2.189866 2.942968 4.716993 1.106229 4.119971 2.740113 5.893356 2.158653 4.630419 3.097259 2.673915 3.731404 4.371132 5.310974 0.000000 7.216413 2.602752 3.631499 4.167902 2.169819 2.914114 5.379918 1.108382 4.625027 4.084121 6.644435 2.150523 4.698120 2.540641 2.990292 3.202708 5.329687 5.755830 1.775363 0.000000 3.615668 6.177013 2.200810 3.012085 3.602301 4.217266 3.638940 4.674045 1.106886 2.805560 3.330699 4.804744 3.007700 3.722328 4.848056 5.008689 4.039585 4.637568 4.937942 5.630709 0.000000 5.187024 4.652979 2.199176 3.603224 3.008851 4.215777 4.667575 3.639113 1.108090 2.796755 4.827570 3.305117 3.729076 3.012933 4.843422 5.007588 4.904582 5.633221 4.060994 4.620905 1.787749 0.000000 4.077563 5.620772 2.195148 2.850545 2.850186 3.651989 4.052653 4.055173 1.105990 3.505265 4.167769 4.148874 2.460680 2.455571 4.568728 4.162219 4.672838 4.818137 4.693397 4.802743 1.782951 1.790486 0.000000 5.165977 4.768993 2.214470 2.809946 2.811810 2.901395 3.029261 3.043428 3.514752 1.105421 3.978228 3.965720 3.868547 3.871703 2.503778 3.983770 2.374007 3.851997 2.410713 3.889325 3.827125 3.822136 4.377480 0.000000 5.731378 4.030407 2.194396 3.569900 2.963520 3.832670 4.173028 2.970497 2.792491 1.106421 4.730431 3.147694 4.368360 3.772955 3.824570 4.899295 3.792663 5.162933 2.594491 4.053625 3.164033 2.597030 3.809715 1.783498 0.000000 4.368374 5.718635 2.196039 2.982444 3.570395 3.846222 2.988211 4.176710 2.786641 1.106639 3.193136 4.694688 3.782378 4.367286 3.841529 4.914755 2.584757 4.066620 3.823486 5.180824 2.600780 3.142230 3.806807 1.786148 1.783420 0.000000 2.133578 8.903381 4.376920 3.531181 5.592407 4.848166 2.191096 6.783320 4.851160 4.384669 1.111378 7.720655 3.796759 6.127767 4.933840 5.438195 2.453668 2.538562 6.610069 7.482126 4.274695 5.796025 5.259203 4.497331 5.403121 3.728253 0.000000 2.045970 7.711063 3.112610 2.811118 4.572265 4.315083 2.192694 5.773139 3.220362 3.241257 1.102830 6.444197 3.026372 5.016215 4.632403 5.071516 2.571676 3.098298 5.725143 6.619424 2.512486 4.112447 3.733003 3.762620 4.131177 2.539943 1.794597 0.000000 7.107958 2.135759 3.128444 4.591847 2.842450 4.327871 5.760653 2.185619 3.273837 3.180828 6.468760 1.111738 5.073903 3.122861 4.606489 5.098958 5.661708 6.603394 2.516786 3.084256 4.150034 2.568785 3.822612 3.693920 2.437877 4.061538 7.349215 5.937044 0.000000 7.507282 2.138733 3.753355 4.874959 2.799111 4.280154 6.292343 2.178578 3.868771 4.389073 7.137400 1.112488 5.100660 2.528791 4.778034 4.691379 6.415542 6.940238 3.085130 2.509482 4.936244 3.372797 3.923714 4.790706 3.962915 5.356007 8.122912 6.785194 1.802601 0.000000 0.990929 9.227674 4.624578 3.371204 5.489536 4.631699 2.687605 6.950477 4.864208 5.375002 2.019410 7.895598 2.927693 5.623186 5.131129 4.787804 3.661712 2.519336 7.135973 7.457317 4.498096 5.963248 4.739085 5.617841 6.395536 5.067985 2.416222 2.875236 7.720720 7.986640 0.000000 9.381109 0.990368 5.350995 6.633748 4.566993 5.934554 7.838183 3.289500 5.619241 5.325204 8.734445 2.031344 7.121836 4.716532 6.043094 6.483026 7.651263 8.548317 3.542771 3.518666 6.541988 4.887645 5.992240 5.519890 4.530128 6.273231 9.588065 8.284248 2.406768 2.412167 9.908397 0.000000 2.0456435 0.3987661 0.3804588 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 156 157 157 157 157 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31188 LenC2= 5964 LenP2D= 20294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.32D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 156 156 156 157 157 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -542.391358522717 -542.471782609643 -0.080424086926 -542.723462960098 -0.251680350456 -542.730705350085 -0.007242389986 -542.733583978506 -0.002878628421 -542.733671214457 -0.000087235951 -542.733676319664 -0.000005105207 -542.733744224397 -0.000067904733 -542.733744869723 -0.000000645326 -542.733744846991 0.000000022732 -542.733744914702 -0.000000067711 -542.733744915588 -0.000000000886 -542.733744915705 -0.000000000117 -542.733744915706 -0.000000000001 -542.733744916 14 5.405311275242e+02 -2.815869956660e+03 9.574797418695e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 402653184 MDV= 319602211 LenX= 319602211 LenY= 319576170 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.32437187e-01 -2.13266635e-02 1.12938258e-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 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011742696 0.016791545 0.016730751 -0.007183120 -0.016830970 -0.010560962 0.000301317 0.008535399 0.003200131 0.006233670 -0.004005225 0.003090072 -0.004201209 -0.005434791 0.001893757 0.001571179 -0.001613295 0.010176845 -0.000734132 0.000545385 -0.005202040 -0.002398241 0.002748248 0.002092867 0.002427565 0.002871102 -0.000370512 -0.001383959 -0.002022722 -0.003940692 -0.000446746 0.001383218 -0.009936081 0.000216577 -0.005781391 -0.003984419 -0.001734435 -0.000782957 -0.002326846 0.000159532 0.000646304 -0.000582049 -0.001131644 -0.004851304 -0.005350836 0.000681682 -0.002429899 0.006667769 0.000488061 -0.000006738 0.000533818 0.003254091 -0.001195632 0.000852288 -0.000691406 0.003329848 0.000715549 -0.001757055 0.002891784 0.001255531 0.005485890 0.003286185 -0.002632724 -0.007227819 0.004709603 -0.001955877 0.000226489 -0.001975319 0.006925504 -0.000635694 -0.003307432 -0.004007122 -0.002395362 0.003294186 -0.001594656 0.004968734 0.003505886 -0.002574664 -0.002743639 -0.001428249 -0.007306524 -0.002552202 -0.005430274 -0.004319349 0.003985954 0.003176226 0.004577402 0.004109657 0.002969341 0.007699488 0.003959639 -0.011634609 0.004141599 -0.012596070 0.008046547 -0.003908020 0.016830970 0.005363651 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -542.745256559538 -542.745288484500 -0.000031924962 -542.745288461689 0.000000022811 -542.745288662943 -0.000000201254 -542.745288676782 -0.000000013839 -542.745288678717 -0.000000001934 -542.745288678737 -0.000000000020 -542.745288678726 0.000000000012 -542.745288679 8 5.399329242062e+02 -2.789883563570e+03 9.448522416186e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 402653184 MDV= 319602211 LenX= 319602211 LenY= 319576170 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.754276 -18.752409 -9.939368 -9.937823 -9.903958 -9.893686 -9.893260 -9.890838 -9.883402 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0.848826 0.863750 0.891844 0.905113 0.907691 0.934265 0.968338 0.983724 0.991047 1.012562 1.016697 1.028446 1.059551 1.083628 1.091180 1.101933 1.116414 1.131598 1.145177 1.154840 1.176128 1.188169 1.215255 1.227699 1.254535 1.260689 1.298265 1.334797 1.408056 1.428161 1.583707 1.655494 1.679543 22.457236 22.526053 22.539175 22.612734 22.627969 22.628640 22.674767 22.688247 22.699844 22.749830 41.480455 41.493235 29.119258 29.119131 15.960170 15.960267 15.960088 15.958258 15.956861 15.958028 15.957121 15.956638 15.956201 15.956285 2.542292 2.549897 1.312653 1.463349 1.486727 1.406332 1.325117 1.578559 1.548307 1.326848 1.336975 1.248123 1.403448 1.578186 0.927618 1.103525 1.148899 1.199148 1.188052 1.137527 1.144089 1.358308 1.090389 1.077937 1.120868 1.176102 1.194230 1.284497 1.799746 1.798194 1.481521 1.569431 1.450196 1.445318 2.178604 2.167149 1.414997 1.377014 1.239965 1.083475 1.308877 1.193559 1.147638 1.231602 1.358951 1.270855 1.027817 1.321388 1.241747 1.244729 1.268858 1.444484 1.102504 1.218715 1.160768 1.201780 1.083781 1.123791 1.380617 1.460726 1.474628 1.300990 1.398499 1.364442 1.185198 1.452236 1.416845 1.356518 1.354359 1.536550 1.570189 1.289010 1.523522 1.740575 1.606612 1.874282 1.398802 1.586106 2.042344 2.011366 2.054488 2.035962 2.621842 2.481557 2.023659 2.455158 2.235059 1.921351 2.086562 2.115245 2.484326 1.927396 1.821674 1.758084 1.810919 2.147675 2.305448 2.259501 2.119178 2.153414 2.304832 2.637712 2.668172 3.156664 3.034978 3.152958 3.028901 2.880482 2.984047 2.857480 3.055953 3.025789 2.609096 2.584941 2.974548 2.652459 2.675851 2.645604 2.707655 2.786511 2.732916 2.741961 2.655553 2.672103 2.673964 2.756195 2.810502 2.819913 2.783632 2.703104 2.975032 2.996208 2.953520 3.445837 4.526024 4.427678 57.420359 57.408667 57.405834 57.404627 57.403679 57.392582 57.391839 57.381286 57.390636 57.372417 105.852426 105.851455 5.399329242062D+02 PT1563.900S 2018-03-19T16:19:34.000+01:00 Mulliken charges: 1 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 O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.423486 -0.440419 0.359344 -0.078053 -0.112438 -0.610616 -0.521277 -0.439546 -0.792433 -0.775181 -0.344821 -0.365274 0.248215 0.224075 0.237996 0.228982 0.201458 0.213318 0.211655 0.226027 0.221467 0.208073 0.221609 0.210030 0.210952 0.213414 0.194728 0.211470 0.198474 0.193229 0.330651 0.338378 0.00000 -9.89369 -9.89326 -9.89084 -9.88340 -9.88328 -9.88043 -9.87552 -0.91914 -0.91662 -0.77477 -0.69547 -0.67565 -0.65866 -0.61225 -0.58951 -0.55241 -0.53605 -0.50924 -0.46599 -0.44480 -0.43084 -0.42064 -0.41614 -0.39923 -0.38104 -0.37368 -0.36649 -0.35562 -0.34715 -0.33689 -0.33602 -0.32168 -0.31393 -0.30156 -0.29924 -0.27911 -0.27186 -0.26190 -0.25624 -0.24261 -0.23687 -0.21308 -0.21159 0.04053 0.04213 0.06840 0.08162 0.08823 0.09314 0.10321 0.11077 0.11980 0.12509 0.13071 0.13417 0.13752 0.14333 0.15588 0.15693 0.16674 0.17417 0.17695 0.18011 0.18562 0.18798 0.19249 0.20611 0.20950 0.22003 0.22806 0.23324 0.24102 0.24854 0.26034 0.26826 0.28953 0.29250 0.30631 0.31086 0.32175 0.33430 0.34077 0.34605 0.36409 0.37135 0.38964 0.39856 0.41197 0.41464 0.42976 0.43703 0.44140 0.45468 0.47363 0.48314 0.50257 0.52065 0.52515 0.54724 0.56607 0.57709 0.60771 0.64481 0.65629 0.66949 0.68731 0.69870 0.74670 0.77891 0.80459 0.84883 0.86375 0.89184 0.90511 0.90769 0.93427 0.96834 0.98372 0.99105 1.01256 1.01670 1.02845 1.05955 1.08363 1.09118 1.10193 1.11641 1.13160 1.14518 1.15484 1.17613 1.18817 1.21525 1.22770 1.25453 1.26069 1.29826 1.33480 1.40806 1.42816 1.58371 1.65549 1.67954 22.45724 22.52605 22.53917 22.61273 22.62797 22.62864 22.67477 22.68825 22.69984 22.74983 41.48046 41.49324 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75428 -18.75241 -9.93937 -9.93782 -9.90396 -9.89369 -9.89326 -9.89084 -9.88340 -9.88328 -9.88043 -9.87552 -0.91914 -0.91662 -0.77477 -0.69547 -0.67565 -0.65866 -0.61225 -0.58951 -0.55241 -0.53605 -0.50924 -0.46599 -0.44480 -0.43084 -0.42064 -0.41614 -0.39923 -0.38104 -0.37368 -0.36649 -0.35562 -0.34715 -0.33689 -0.33602 -0.32168 -0.31393 -0.30156 -0.29924 -0.27911 -0.27186 -0.26190 -0.25624 -0.24261 -0.23687 -0.21308 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70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13238 0.85949 0.94840 0.90600 1.25555 1.12494 1.04961 0.46344 0.38275 0.31326 1.13238 0.85947 0.94599 0.91885 0.99240 1.12979 1.30777 0.24716 0.40799 0.50708 1.17444 0.81398 0.72505 0.51792 0.83702 0.85506 0.85068 0.05717 -0.00789 -0.10707 1.17437 0.81406 0.72322 0.58698 0.85458 0.85129 0.89367 -0.01876 0.03656 0.12355 1.17438 0.81406 0.72283 0.59606 0.85394 0.85261 0.88835 0.02750 0.05564 0.10366 1.17432 0.81417 0.72238 0.66459 0.84745 0.87948 0.91985 0.10632 0.12963 0.33085 1.17430 0.81416 0.72599 0.64883 0.87786 0.87854 0.90834 0.11556 0.14485 0.23375 1.17427 0.81417 0.72614 0.63844 0.87175 0.87641 0.92489 0.09193 0.12867 0.19063 1.17427 0.81424 0.72659 0.70556 0.91408 0.87732 0.91266 0.23441 0.15452 0.23983 1.17424 0.81424 0.72309 0.71549 0.91644 0.91720 0.87469 0.23697 0.25114 0.14934 1.17444 0.81423 0.74183 0.61883 0.89445 0.92833 0.74876 0.17870 0.17521 0.06848 1.17444 0.81422 0.74448 0.61224 0.74836 0.90899 0.91217 0.06315 0.16298 0.21144 0.51477 0.24844 0.51662 0.26988 0.51310 0.27914 0.51741 0.24546 0.51277 0.27647 0.51154 0.28170 0.51370 0.26497 0.51045 0.27009 0.51062 0.27228 0.51083 0.28679 0.51163 0.27203 0.51313 0.26674 0.51121 0.27352 0.51131 0.27871 0.51604 0.28897 0.51772 0.26601 0.51730 0.28831 0.51595 0.29438 0.49121 0.17841 0.49115 0.16903 Mulliken charges: 1 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 O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.435812 -0.448888 0.283649 -0.039517 -0.089029 -0.589038 -0.522178 -0.437307 -0.753478 -0.772855 -0.343263 -0.352473 0.236794 0.213494 0.207757 0.237125 0.210757 0.206759 0.221334 0.219454 0.217100 0.202379 0.216343 0.220129 0.215273 0.209981 0.194990 0.216270 0.194386 0.189668 0.330380 0.339816 0.00000 1.51398688e-01 -4.11697249e-02 -9.98847589e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3848 -0.1046 -0.0254 0.3996 -77.5462 -76.5623 -75.1042 -17.3350 -4.2665 -3.0266 -1.1420 -0.1581 1.3000 -17.3350 -4.2665 -3.0266 2.0155 -0.7157 33.0790 -7.9691 12.0486 15.4927 9.8512 -1.4036 5.8083 -3.5059 -2769.8696 -550.7441 -384.7698 -411.8261 -48.2395 -13.3578 13.6904 -39.6628 20.0437 -581.6299 -543.6937 -150.6836 -58.2331 -15.5684 -12.2210 0 -542.7452887 7.359E-9 2.992E-5 -0.8490347,-0.117511,0.9665457,-12.8881721,-3.1720453,-2.2502341 C01 [X(C10H20O2)] 0.1513987 -0.0411697 -0.0099885 @ 0.000020848 0.000036086 -0.000066028 0.000007830 -0.000050737 -0.000005548 0.000011164 -0.000103841 -0.000039201 0.000052068 0.000071768 0.000067405 -0.000023363 0.000058693 0.000071934 -0.000003692 -0.000061063 -0.000073957 -0.000030812 -0.000033285 -0.000012007 -0.000040994 -0.000026550 -0.000050711 0.000015360 0.000005148 0.000030617 -0.000015204 0.000015281 -0.000062150 0.000001062 0.000037863 0.000053907 0.000043193 0.000003959 0.000015827 0.000020618 0.000001118 0.000008140 -0.000015502 -0.000000778 0.000014782 -0.000002346 -0.000005130 0.000022383 -0.000008611 0.000043269 -0.000017561 0.000011202 0.000004727 0.000003356 -0.000007401 -0.000005163 0.000012080 0.000012339 0.000010665 -0.000020963 0.000012212 0.000012492 -0.000008884 -0.000027555 -0.000038534 0.000005934 0.000007823 -0.000020010 0.000004779 -0.000008900 -0.000010631 0.000006661 -0.000001475 0.000037001 0.000015874 0.000012589 0.000005268 -0.000008730 -0.000019997 0.000003085 0.000001327 0.000004932 0.000006553 0.000022828 0.000002489 0.000002795 0.000009479 -0.000004649 0.000007162 -0.000005398 0.000003085 0.000004172 -0.000011080 -0.000020648 -0.000035431 0.000028518 -0.000007664 0.000024048 -0.000013612 152.1058 AuxInfo=1/0/N:9,10,7,8,11,12,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s4;s5;s3;s3;s1s7;s2s8;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000276082 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:9,10,7,8,11,12,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s4;s5;s3;s3;s1s7;s2s8;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20278.inp" -scrdir="/scratch/" chk=000276082-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000276082 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000426 0.000102 0.041739 0.012880 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.124509e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 762.3530933539 160 368 160 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:9,10,7,8,11,12,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s4;s5;s3;s3;s1s7;s2s8;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.759005 0.000000 4.062669 4.721875 0.000000 3.077172 5.894892 1.592858 0.000000 5.138717 3.814783 1.593291 2.191037 0.000000 4.528417 5.081184 2.211784 1.564853 1.565226 0.000000 2.510989 7.071131 2.725573 1.535087 3.585196 2.665858 0.000000 6.587675 2.415947 2.733142 3.588730 1.536078 2.665994 4.796050 0.000000 4.114062 5.225647 1.540111 2.654560 2.652527 3.532854 3.699185 3.702201 0.000000 4.767593 4.701448 1.542990 2.617913 2.613881 3.088575 3.072596 3.076114 2.535189 0.000000 1.475383 8.071504 3.423584 2.579288 4.651186 4.026072 1.541731 5.933624 3.828300 3.707763 0.000000 7.398109 1.474686 3.403720 4.632030 2.562062 4.010929 5.908119 1.532399 3.804205 3.680015 6.816944 0.000000 2.671701 6.449867 2.208120 1.108397 2.677644 2.201606 2.159916 4.203535 2.687169 3.509534 2.751677 5.091211 0.000000 5.286506 4.092660 2.206173 2.665368 1.110563 2.192033 4.190239 2.169445 2.683849 3.507972 5.098269 2.755059 2.695561 0.000000 5.069956 5.119081 2.753585 2.227385 2.223951 1.107275 2.805756 2.801010 4.247952 3.081065 4.302805 4.283254 3.105979 3.097194 0.000000 4.870836 5.628337 3.171242 2.294612 2.292859 1.103166 3.300172 3.293406 4.297256 4.184038 4.630393 4.614578 2.508290 2.493371 1.795162 0.000000 3.445930 6.859783 2.928967 2.183253 3.781055 2.942145 1.108707 4.704308 4.094471 2.710063 2.166452 5.849361 3.085572 4.608466 2.681724 3.742327 0.000000 2.762826 7.725186 3.623064 2.168783 4.154755 2.895824 1.112256 5.360142 4.634132 4.069077 2.172782 6.608267 2.550610 4.681634 2.962567 3.196128 1.773325 0.000000 6.767263 2.628415 2.956149 3.797333 2.189866 2.942969 4.716993 1.106228 4.119971 2.740114 5.893356 2.158653 4.630419 3.097259 2.673915 3.731404 4.371133 5.310975 0.000000 7.216413 2.602752 3.631499 4.167903 2.169819 2.914114 5.379918 1.108382 4.625026 4.084121 6.644435 2.150522 4.698121 2.540640 2.990292 3.202708 5.329687 5.755830 1.775363 0.000000 3.615668 6.177013 2.200810 3.012085 3.602302 4.217266 3.638940 4.674044 1.106886 2.805560 3.330698 4.804744 3.007700 3.722329 4.848055 5.008688 4.039585 4.637569 4.937942 5.630708 0.000000 5.187023 4.652980 2.199177 3.603224 3.008852 4.215778 4.667575 3.639113 1.108090 2.796756 4.827569 3.305118 3.729076 3.012934 4.843422 5.007588 4.904583 5.633222 4.060994 4.620905 1.787748 0.000000 4.077563 5.620772 2.195148 2.850545 2.850186 3.651989 4.052653 4.055172 1.105990 3.505266 4.167769 4.148874 2.460680 2.455571 4.568728 4.162219 4.672838 4.818137 4.693397 4.802743 1.782952 1.790486 0.000000 5.165978 4.768993 2.214470 2.809946 2.811810 2.901395 3.029261 3.043428 3.514752 1.105421 3.978228 3.965720 3.868548 3.871703 2.503777 3.983770 2.374007 3.851997 2.410713 3.889324 3.827125 3.822137 4.377481 0.000000 5.731378 4.030407 2.194396 3.569901 2.963521 3.832671 4.173029 2.970497 2.792491 1.106422 4.730431 3.147695 4.368361 3.772955 3.824570 4.899295 3.792664 5.162934 2.594492 4.053625 3.164033 2.597030 3.809716 1.783499 0.000000 4.368375 5.718634 2.196039 2.982444 3.570396 3.846222 2.988212 4.176710 2.786641 1.106638 3.193137 4.694688 3.782378 4.367286 3.841529 4.914755 2.584758 4.066620 3.823486 5.180823 2.600780 3.142230 3.806808 1.786148 1.783420 0.000000 2.133579 8.903382 4.376921 3.531181 5.592407 4.848166 2.191096 6.783320 4.851161 4.384669 1.111379 7.720655 3.796759 6.127767 4.933840 5.438195 2.453668 2.538562 6.610070 7.482127 4.274696 5.796026 5.259203 4.497332 5.403122 3.728254 0.000000 2.045970 7.711063 3.112610 2.811118 4.572266 4.315083 2.192695 5.773139 3.220362 3.241257 1.102829 6.444197 3.026371 5.016215 4.632402 5.071516 2.571675 3.098298 5.725144 6.619424 2.512486 4.112447 3.733003 3.762620 4.131177 2.539944 1.794597 0.000000 7.107958 2.135759 3.128444 4.591847 2.842450 4.327871 5.760653 2.185618 3.273836 3.180828 6.468759 1.111739 5.073903 3.122861 4.606488 5.098958 5.661709 6.603394 2.516785 3.084256 4.150033 2.568785 3.822613 3.693920 2.437877 4.061537 7.349215 5.937044 0.000000 7.507281 2.138733 3.753355 4.874960 2.799111 4.280154 6.292343 2.178578 3.868771 4.389073 7.137399 1.112488 5.100660 2.528791 4.778034 4.691379 6.415542 6.940238 3.085129 2.509482 4.936244 3.372797 3.923714 4.790706 3.962915 5.356007 8.122912 6.785193 1.802601 0.000000 0.990930 9.227674 4.624578 3.371203 5.489536 4.631698 2.687604 6.950477 4.864208 5.375002 2.019410 7.895599 2.927693 5.623187 5.131129 4.787804 3.661711 2.519336 7.135973 7.457317 4.498096 5.963248 4.739085 5.617841 6.395537 5.067985 2.416222 2.875235 7.720720 7.986639 0.000000 9.381109 0.990368 5.350995 6.633748 4.566992 5.934554 7.838182 3.289500 5.619241 5.325204 8.734444 2.031343 7.121836 4.716531 6.043093 6.483025 7.651263 8.548316 3.542770 3.518665 6.541987 4.887645 5.992239 5.519890 4.530128 6.273230 9.588065 8.284247 2.406768 2.412167 9.908397 0.000000 C10H20O2 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 0 152.1058 AuxInfo=1/0/N:9,10,7,8,11,12,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s4;s5;s3;s3;s1s7;s2s8;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0456433 0.3987661 0.3804588 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31188 LenC2= 5964 LenP2D= 20294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.32D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 156 156 156 156 157 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -542.420878872076 -542.495923769485 -0.075044897409 -542.732652992962 -0.236729223477 -542.741585801188 -0.008932808226 -542.744993306732 -0.003407505543 -542.745075697208 -0.000082390476 -542.745081068876 -0.000005371668 -542.745323042941 -0.000241974065 -542.745323437527 -0.000000394586 -542.745323459833 -0.000000022306 -542.745323551549 -0.000000091717 -542.745323553391 -0.000000001841 -542.745323553473 -0.000000000083 -542.745323553487 -0.000000000014 -542.745323553 14 5.399327920789e+02 -2.789883364026e+03 9.448521550395e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137806. IVT= 97606 IEndB= 97606 NGot= 402653184 MDV= 319601939 LenX= 319601939 LenY= 319575898 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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. MDV= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049449. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.43D-15 1.01D-09 XBig12= 1.01D+02 1.97D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.43D-15 1.01D-09 XBig12= 6.19D+00 2.95D-01. 96 vectors produced by pass 2 Test12= 5.43D-15 1.01D-09 XBig12= 1.19D-02 1.55D-02. 96 vectors produced by pass 3 Test12= 5.43D-15 1.01D-09 XBig12= 2.03D-06 1.05D-04. 39 vectors produced by pass 4 Test12= 5.43D-15 1.01D-09 XBig12= 1.42D-10 1.54D-06. 3 vectors produced by pass 5 Test12= 5.43D-15 1.01D-09 XBig12= 7.81D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 426 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.990 3.387 106.842 -0.253 0.239 97.874 181.994 3.446 174.707 4.070 -0.959 168.020 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1384.600S 2018-03-19T16:25:28.000+01:00 -18.75428 -18.75241 -9.93936 -9.93783 -9.90397 -9.89369 -9.89324 -9.89083 -9.88340 -9.88329 -9.88044 -9.87552 -0.91914 -0.91662 -0.77477 -0.69546 -0.67565 -0.65866 -0.61226 -0.58951 -0.55241 -0.53605 -0.50924 -0.46599 -0.44480 -0.43084 -0.42065 -0.41614 -0.39922 -0.38104 -0.37368 -0.36649 -0.35563 -0.34716 -0.33689 -0.33603 -0.32168 -0.31393 -0.30156 -0.29924 -0.27911 -0.27186 -0.26190 -0.25624 -0.24261 -0.23687 -0.21308 -0.21158 0.04053 0.04213 0.06839 0.08162 0.08823 0.09315 0.10320 0.11077 0.11979 0.12510 0.13071 0.13418 0.13752 0.14333 0.15588 0.15693 0.16674 0.17417 0.17695 0.18011 0.18561 0.18797 0.19249 0.20610 0.20950 0.22004 0.22805 0.23324 0.24102 0.24855 0.26034 0.26826 0.28954 0.29252 0.30631 0.31088 0.32176 0.33430 0.34078 0.34605 0.36408 0.37133 0.38965 0.39857 0.41197 0.41465 0.42975 0.43703 0.44141 0.45468 0.47363 0.48314 0.50259 0.52063 0.52515 0.54725 0.56606 0.57706 0.60774 0.64483 0.65630 0.66950 0.68729 0.69870 0.74668 0.77891 0.80461 0.84882 0.86374 0.89185 0.90511 0.90767 0.93425 0.96833 0.98371 0.99104 1.01256 1.01669 1.02847 1.05954 1.08363 1.09118 1.10194 1.11641 1.13161 1.14519 1.15483 1.17613 1.18816 1.21525 1.22769 1.25453 1.26069 1.29826 1.33480 1.40807 1.42815 1.58372 1.65550 1.67955 22.45724 22.52605 22.53917 22.61274 22.62797 22.62864 22.67476 22.68825 22.69984 22.74983 41.48044 41.49324 1-A. Mulliken charges: 1 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 O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.435809 -0.448917 0.283362 -0.039002 -0.088891 -0.589194 -0.522027 -0.437593 -0.753447 -0.773036 -0.343404 -0.352359 0.236649 0.213524 0.207787 0.237147 0.210665 0.206711 0.221427 0.219497 0.217086 0.202377 0.216334 0.220167 0.215362 0.210028 0.195003 0.216294 0.194371 0.189681 0.330388 0.339819 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.105422 -0.109098 0.283362 0.197647 0.124633 -0.144260 -0.104650 0.003331 -0.117650 -0.127478 0.067893 0.031693 0.00000 -1.50560210e-01 -3.76362915e-02 2.49618309e-02 1.33990333e+02 3.38691916e+00 1.06842356e+02 -2.53165620e-01 2.38936312e-01 9.78742109e+01 -15.6548 -6.4975 -0.0002 0.0007 0.0008 11.8322 40.9276 46.9094 75.5245 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.8625 46.8082 75.4427 97.8849 115.1770 155.6676 181.0697 190.1562 235.5511 253.5071 268.6461 275.5685 286.4775 299.2178 321.0270 356.7857 360.1045 414.6930 472.4426 512.8470 515.9111 601.7877 664.5472 749.1123 812.0050 831.7299 888.7570 906.7463 923.3195 930.3720 946.5797 966.3182 978.7722 1000.0939 1007.9812 1027.6761 1036.7763 1068.1022 1078.8374 1111.8045 1126.4482 1148.3377 1162.6982 1170.1617 1201.0187 1210.0283 1231.4326 1233.7486 1249.8478 1255.1307 1282.7247 1285.7400 1304.3307 1317.9088 1325.3388 1350.2587 1370.3745 1374.4448 1385.1066 1391.8920 1410.9658 1451.8984 1460.0431 1464.9580 1465.8869 1469.2917 1474.6351 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