Gaussian 09 GINC-KIMIK2033 CBGUSER 000181474 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 244.20269999999988 0 1 AuxInfo=1/0/N:20,19,18,17,16,15,13,12,11,10,8,14,9,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:34OC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s2s7;s6;s3;s9s10;s4;s5;s1s7;s6;s9;s12;s13s17;s15;s16s19;s8;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1110.inp" -scrdir="/scratch/" chk=000181474.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000181474 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 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 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 /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 R33 R34 R35 R36 R37 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 14 34 3 6 8 4 10 5 12 7 13 9 15 8 14 21 11 16 11 22 23 17 24 18 25 26 27 19 28 20 29 18 30 31 20 32 33 1.4361 0.9803 1.4021 1.4519 1.438 1.4513 1.441 1.4174 1.4263 1.4463 1.4259 1.4158 1.4257 1.3662 1.5087 1.0933 1.4401 1.425 1.3612 1.0926 1.0897 1.3766 1.0916 1.3764 1.0952 1.1103 1.1073 1.3773 1.0913 1.3769 1.0891 1.418 1.0889 1.0889 1.4187 1.0889 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 3 3 6 2 2 4 3 3 5 4 4 7 2 2 9 5 5 8 2 2 7 6 6 11 3 3 11 9 9 10 4 4 17 5 5 18 1 1 1 7 7 26 6 6 19 9 9 20 12 12 18 13 13 17 15 15 20 16 16 19 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 34 6 8 8 4 10 10 5 12 12 7 13 13 9 15 15 8 14 14 7 21 21 11 16 16 11 22 22 10 23 23 17 24 24 18 25 25 7 26 27 26 27 27 19 28 28 20 29 29 18 30 30 17 31 31 20 32 32 19 33 33 110.3186 120.0299 119.1556 120.8144 119.8165 119.216 120.9674 119.8629 121.4152 118.7219 119.0363 119.1792 121.7845 119.2832 122.2289 118.4878 120.3014 120.4711 119.2135 121.8212 117.5254 120.6526 119.4175 119.7654 120.8171 121.3061 118.0898 120.6041 120.7469 118.2014 121.0517 121.0615 118.7944 120.1442 120.8602 118.8144 120.3189 112.8017 102.9257 107.6363 111.5792 112.5003 108.8773 120.9243 118.8794 120.1963 120.4634 118.8656 120.671 120.0949 120.7249 119.1801 120.0788 120.6904 119.2307 120.3232 120.633 119.0438 120.0358 120.8178 119.1464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 34 6 6 8 8 3 3 8 8 3 3 6 6 2 2 10 10 2 2 4 4 3 3 12 12 3 3 5 5 4 4 13 13 4 4 7 7 2 2 15 15 2 2 9 9 5 5 14 14 5 5 5 8 8 8 6 6 16 16 6 6 11 11 3 3 22 22 4 4 24 24 5 5 25 25 6 6 28 28 9 9 29 29 12 12 30 30 15 15 32 32 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 14 14 14 3 3 3 3 6 6 6 6 8 8 8 8 4 4 4 4 10 10 10 10 5 5 5 5 12 12 12 12 7 7 7 7 13 13 13 13 9 9 9 9 15 15 15 15 8 8 8 8 14 14 14 14 14 14 11 11 11 11 16 16 16 16 11 11 11 11 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 7 26 27 4 10 4 10 9 15 9 15 7 21 7 21 5 12 5 12 11 22 11 22 7 13 7 13 17 24 17 24 8 14 8 14 18 25 18 25 11 16 11 16 19 28 19 28 2 21 2 21 1 26 27 1 26 27 10 23 10 23 20 29 20 29 9 23 9 23 18 30 18 30 17 31 17 31 20 32 20 32 19 33 19 33 13 31 13 31 16 33 16 33 -46.5007 -166.8865 78.1975 -179.7221 0.2021 0.3772 -179.6987 -0.1293 179.8488 179.7697 -0.2522 -0.1294 179.5741 179.9707 -0.3258 0.031 179.9769 -179.8917 0.0542 -0.1308 179.8587 179.7924 -0.218 -0.6728 179.2993 179.3799 -0.6481 -179.7166 0.2631 0.2299 -179.7904 0.9256 -177.7016 -179.0457 2.3272 0.6285 -178.4477 -179.4003 1.5235 -0.0181 179.9778 -179.997 -0.0011 -179.9704 0.0359 0.0079 -179.9859 -0.5279 179.7778 178.1165 -1.5779 -52.8784 62.4123 -174.8753 128.4797 -116.2297 6.4828 0.0914 -179.9039 -179.9044 0.1003 -0.0055 179.9944 179.9902 -0.0098 -0.0176 179.9776 179.9931 -0.0117 0.2286 -179.9078 -179.7508 0.1128 -0.172 179.9745 178.8903 -0.9632 -0.008 179.9944 179.9857 -0.012 0.0056 -179.9982 -179.9944 0.0018 -0.2604 179.5953 179.8739 -0.2704 0.0012 -179.9951 179.9989 0.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 204 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9879 LenP2D= 32608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 9.56D-05 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00553 0.00970 0.01461 0.01532 0.01577 0.01643 0.01654 0.01677 0.01695 0.01734 0.01750 0.01830 0.01943 0.01967 0.01972 0.01981 0.01998 0.02023 0.02042 0.02070 0.02071 0.02109 0.02112 0.02138 0.02159 0.02162 0.02231 0.02249 0.02255 0.06317 0.07293 0.12080 0.14187 0.14508 0.15858 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16013 0.16129 0.16740 0.21561 0.21938 0.22006 0.22440 0.22663 0.22820 0.23653 0.24495 0.24650 0.24752 0.24945 0.24980 0.25797 0.28359 0.31020 0.32503 0.32908 0.34273 0.34342 0.34522 0.34555 0.34651 0.34827 0.34884 0.34924 0.34937 0.34945 0.34961 0.35428 0.36212 0.36403 0.37287 0.38600 0.38703 0.39147 0.39476 0.39563 0.40976 0.41454 0.41723 0.42213 0.42546 0.43866 0.44841 0.47820 0.47941 0.49078 0.49315 0.50120 0.51003 0.51903 RFO step: Lambda=-3.28856518D-07. 1 2 0.00122365 0.00000096 0.00000090 0.00000014 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 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 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 2.79777 1.87254 2.70876 2.76430 2.72070 2.76578 2.72517 2.73089 2.70572 2.74426 2.70609 2.72922 2.70590 2.62553 2.86935 2.06914 2.71928 2.70304 2.61659 2.06544 2.07194 2.64504 2.06638 2.64252 2.06608 2.08627 2.09534 2.64658 2.06714 2.64163 2.07209 2.69140 2.07039 2.06996 2.69463 2.07034 2.06974 1.89438 2.09707 2.06857 2.11753 2.08932 2.07173 2.12214 2.09195 2.13283 2.05840 2.08050 2.08725 2.11543 2.07975 2.15021 2.05322 2.08914 2.11614 2.07755 2.14677 2.08022 2.05619 2.07940 2.09495 2.10883 2.12294 2.08993 2.07032 2.11548 2.06941 2.09830 2.12098 2.09661 2.06560 2.11091 2.07505 2.09685 1.98842 1.80367 1.92261 1.94498 1.91260 1.88705 2.11978 2.09804 2.06537 2.11008 2.07158 2.10152 2.09835 2.09157 2.09325 2.09038 2.09803 2.09475 2.10318 2.09014 2.08987 2.08517 2.10319 2.09483 -0.86520 -2.97842 1.29219 -3.13994 0.00054 0.00705 -3.13565 -0.00084 3.13997 3.13520 -0.00718 -0.01070 3.12567 3.13636 -0.01046 0.00570 -3.13322 -3.13476 0.00951 -0.00002 -3.13994 3.14045 0.00052 -0.01522 3.13051 3.12380 -0.01365 -3.14066 0.00178 0.00356 -3.13718 0.01195 -3.10084 -3.13385 0.03654 0.01548 -3.09695 -3.12189 0.04887 0.00062 3.14134 -3.14024 0.00048 -3.14155 0.00043 -0.00073 3.14125 0.00110 -3.13534 3.11453 -0.02190 -1.08723 0.94529 3.03316 2.08297 -2.16770 -0.07982 -0.00010 3.14032 -3.14082 -0.00039 0.00005 -3.14112 3.14075 -0.00041 -0.00021 -3.14061 3.13974 -0.00067 0.00515 -3.14114 -3.13728 -0.00038 -0.00673 -3.14079 3.10533 -0.02872 0.00044 -3.14105 -3.14154 0.00015 -0.00036 3.14139 3.14080 -0.00063 -0.00364 3.13043 -3.14054 -0.00647 0.00012 3.14155 -3.14157 -0.00014 0.00014 -0.00001 -0.00011 0.00003 0.00009 0.00005 0.00009 -0.00005 0.00006 0.00005 0.00001 -0.00010 0.00007 -0.00009 -0.00003 0.00000 0.00007 0.00003 -0.00007 0.00000 0.00000 -0.00004 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00005 0.00000 -0.00002 0.00001 0.00007 0.00001 0.00001 0.00007 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00002 0.00001 -0.00003 -0.00002 -0.00003 0.00005 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0.00039 -0.00007 0.00000 0.00007 -0.00011 0.00031 -0.00019 0.00011 0.00006 -0.00017 -0.00007 0.00028 -0.00021 0.00009 0.00008 -0.00017 -0.00292 -0.00349 -0.00335 0.00097 0.00087 0.00094 0.00084 -0.00099 -0.00123 -0.00096 -0.00120 -0.00128 -0.00161 -0.00131 -0.00163 0.00000 -0.00009 0.00010 0.00002 -0.00012 -0.00042 -0.00022 -0.00052 -0.00067 -0.00012 -0.00058 -0.00004 0.00018 0.00021 0.00009 0.00013 0.00037 0.00065 -0.00018 0.00010 -0.00004 -0.00024 0.00051 0.00031 0.00036 0.00004 0.00058 0.00027 -0.00002 -0.00048 -0.00026 -0.00071 0.00062 0.00094 0.00035 0.00067 -0.00023 0.00007 0.00030 0.00004 0.00034 0.00058 0.00039 0.00025 0.00071 0.00057 -0.00007 0.00003 -0.00039 -0.00029 -0.00052 -0.00038 -0.00023 -0.00008 -0.00006 0.00011 -0.00009 0.00008 0.00008 0.00032 0.00028 0.00052 0.00004 -0.00016 0.00049 0.00030 -0.00015 0.00003 -0.00025 -0.00007 -0.00003 -0.00027 -0.00020 -0.00044 0.00017 -0.00002 0.00036 0.00018 2.79839 1.87246 2.70839 2.76444 2.72106 2.76602 2.72554 2.73070 2.70597 2.74446 2.70609 2.72889 2.70616 2.62525 2.86915 2.06913 2.71954 2.70315 2.61637 2.06543 2.07194 2.64490 2.06635 2.64244 2.06610 2.08630 2.09531 2.64644 2.06712 2.64155 2.07211 2.69164 2.07040 2.06999 2.69485 2.07034 2.06978 1.89429 2.09712 2.06860 2.11746 2.08932 2.07175 2.12211 2.09194 2.13271 2.05853 2.08049 2.08720 2.11549 2.07972 2.15014 2.05333 2.08916 2.11603 2.07763 2.14672 2.07989 2.05656 2.07950 2.09496 2.10872 2.12289 2.08959 2.07071 2.11540 2.06921 2.09857 2.12092 2.09630 2.06597 2.11089 2.07510 2.09683 1.98838 1.80367 1.92230 1.94546 1.91248 1.88705 2.11971 2.09772 2.06576 2.11001 2.07158 2.10159 2.09824 2.09187 2.09306 2.09049 2.09809 2.09458 2.10310 2.09042 2.08966 2.08525 2.10327 2.09466 -0.86812 -2.98191 1.28883 -3.13897 0.00141 0.00799 -3.13481 -0.00183 3.13874 3.13424 -0.00838 -0.01198 3.12406 3.13505 -0.01209 0.00570 -3.13331 -3.13465 0.00953 -0.00014 -3.14036 3.14023 0.00000 -0.01589 3.13039 3.12322 -0.01369 -3.14049 0.00199 0.00365 -3.13706 0.01233 -3.10020 -3.13403 0.03663 0.01543 -3.09719 -3.12138 0.04918 0.00097 3.14138 -3.13966 0.00075 -3.14157 -0.00005 -0.00099 3.14054 0.00172 -3.13440 3.11488 -0.02123 -1.08746 0.94535 3.03346 2.08301 -2.16736 -0.07925 0.00029 3.14057 -3.14011 0.00017 -0.00002 -3.14109 3.14037 -0.00070 -0.00073 -3.14099 3.13951 -0.00075 0.00509 -3.14102 -3.13737 -0.00030 -0.00665 -3.14047 3.10561 -0.02820 0.00048 -3.14121 -3.14104 0.00045 -0.00051 3.14143 3.14055 -0.00070 -0.00367 3.13016 -3.14074 -0.00691 0.00028 3.14153 -3.14121 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000027 0.006498 0.001224 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.782110e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 14 34 3 6 8 4 10 5 12 7 13 9 15 8 14 21 11 16 11 22 23 17 24 18 25 26 27 19 28 20 29 18 30 31 20 32 33 1.4805 0.9909 1.4334 1.4628 1.4397 1.4636 1.4421 1.4451 1.4318 1.4522 1.432 1.4442 1.4319 1.3894 1.5184 1.0949 1.439 1.4304 1.3846 1.093 1.0964 1.3997 1.0935 1.3984 1.0933 1.104 1.1088 1.4005 1.0939 1.3979 1.0965 1.4242 1.0956 1.0954 1.4259 1.0956 1.0953 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 14 3 3 6 2 2 4 3 3 5 4 4 7 2 2 9 5 5 8 2 2 7 6 6 11 3 3 11 9 9 10 4 4 17 5 5 18 1 1 1 7 7 26 6 6 19 9 9 20 12 12 18 13 13 17 15 15 20 16 16 19 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 34 6 8 8 4 10 10 5 12 12 7 13 13 9 15 15 8 14 14 7 21 21 11 16 16 11 22 22 10 23 23 17 24 24 18 25 25 7 26 27 26 27 27 19 28 28 20 29 29 18 30 30 17 31 31 20 32 32 19 33 33 108.5402 120.1534 118.5202 121.3257 119.7094 118.7011 121.5895 119.8597 122.2023 117.9379 119.2041 119.5904 121.2051 119.161 123.1982 117.6408 119.6986 121.2462 119.035 123.0009 119.1876 117.8109 119.141 120.0317 120.8273 121.6354 119.7439 118.6205 121.2081 118.5682 120.2236 121.523 120.127 118.35 120.9462 118.8918 120.1408 113.9281 103.3428 110.1577 111.4389 109.5841 108.1198 121.4543 120.2089 118.3368 120.8988 118.6927 120.4085 120.2268 119.838 119.9346 119.7698 120.2083 120.0205 120.5032 119.7561 119.7407 119.4713 120.504 120.0248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 34 6 6 8 8 3 3 8 8 3 3 6 6 2 2 10 10 2 2 4 4 3 3 12 12 3 3 5 5 4 4 13 13 4 4 7 7 2 2 15 15 2 2 9 9 5 5 14 14 5 5 5 8 8 8 6 6 16 16 6 6 11 11 3 3 22 22 4 4 24 24 5 5 25 25 6 6 28 28 9 9 29 29 12 12 30 30 15 15 32 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 14 14 14 3 3 3 3 6 6 6 6 8 8 8 8 4 4 4 4 10 10 10 10 5 5 5 5 12 12 12 12 7 7 7 7 13 13 13 13 9 9 9 9 15 15 15 15 8 8 8 8 14 14 14 14 14 14 11 11 11 11 16 16 16 16 11 11 11 11 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 7 26 27 4 10 4 10 9 15 9 15 7 21 7 21 5 12 5 12 11 22 11 22 7 13 7 13 17 24 17 24 8 14 8 14 18 25 18 25 11 16 11 16 19 28 19 28 2 21 2 21 1 26 27 1 26 27 10 23 10 23 20 29 20 29 9 23 9 23 18 30 18 30 17 31 17 31 20 32 20 32 19 33 19 33 13 31 13 31 16 33 16 -49.5721 -170.6507 74.0368 -179.9055 0.0311 0.4039 -179.6595 -0.0482 179.9069 179.6335 -0.4113 -0.6128 179.0876 179.7003 -0.5992 0.3264 -179.5202 -179.6083 0.5451 -0.0011 -179.9055 179.9343 0.0299 -0.8722 179.3651 178.9808 -0.7819 -179.9468 0.102 0.2038 -179.7473 0.6849 -177.6653 -179.5564 2.0935 0.8868 -177.442 -178.871 2.8002 0.0353 179.9854 -179.9223 0.0278 -179.9976 0.0248 -0.0418 179.9806 0.0628 -179.6415 178.4496 -1.2547 -62.2935 54.161 173.7874 119.3456 -124.1999 -4.5735 -0.0059 179.9271 -179.9555 -0.0225 0.0028 -179.9727 179.952 -0.0235 -0.0118 -179.9437 179.8937 -0.0382 0.295 -179.9738 -179.753 -0.0218 -0.3857 -179.9539 177.9224 -1.6458 0.0252 -179.9692 -179.9968 0.0088 -0.0205 179.9886 179.9546 -0.0363 -0.2087 179.3603 -179.9395 -0.3705 0.0067 179.9977 -179.9989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.20269999999988 AuxInfo=1/0/N:20,19,18,17,16,15,13,12,11,10,8,14,9,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:34OC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s2s7;s6;s3;s9s10;s4;s5;s1s7;s6;s9;s12;s13s17;s15;s16s19;s8;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.781791 0.000000 5.109681 1.402066 0.000000 4.376827 2.468954 1.451336 0.000000 3.024477 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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|33 H 1S|2S|34 H 1S|2S 1.13229 0.85955 0.94285 0.89379 1.14937 1.33568 0.97665 0.41261 0.54104 0.19197 1.17428 0.81366 0.74967 0.45848 0.92188 0.92824 0.78106 -0.12412 -0.23378 0.21154 1.17429 0.81369 0.75063 0.46745 0.92261 0.92657 0.77850 -0.10606 -0.17683 0.21008 1.17430 0.81368 0.75104 0.45398 0.92078 0.92844 0.77632 -0.09255 -0.12599 0.21392 1.17430 0.81371 0.75056 0.47330 0.93045 0.91619 0.78227 -0.09178 -0.19085 0.20719 1.17429 0.81368 0.75075 0.46302 0.92117 0.92703 0.77842 -0.07002 -0.07225 0.21482 1.17432 0.81372 0.75098 0.39721 0.93833 0.90015 0.77505 -0.08714 -0.25901 0.22344 1.17431 0.81382 0.74537 0.58757 0.94212 0.92990 0.76821 0.31077 0.30095 0.25646 1.17431 0.81377 0.75555 0.43991 0.92949 0.92283 0.77391 -0.13083 -0.32745 0.19905 1.17432 0.81393 0.74829 0.54613 0.94454 0.92811 0.76558 0.10542 0.13012 0.24293 1.17434 0.81392 0.74956 0.55991 0.94425 0.92662 0.76160 0.22562 0.13404 0.24596 1.17432 0.81396 0.75071 0.53326 0.93845 0.93106 0.76717 0.06291 0.14970 0.24472 1.17434 0.81393 0.75235 0.56113 0.92032 0.96508 0.74702 0.05005 0.14980 0.23986 1.17433 0.81411 0.73970 0.67155 0.86282 0.91691 0.83750 0.21098 0.15736 0.13944 1.17433 0.81396 0.75141 0.52678 0.93780 0.93187 0.76618 0.01618 0.15694 0.24445 1.17435 0.81395 0.75310 0.54107 0.92178 0.94798 0.76152 0.08290 0.20180 0.24767 1.17437 0.81406 0.75311 0.53336 0.93532 0.93390 0.75496 0.03058 0.10515 0.24023 1.17437 0.81407 0.75302 0.53948 0.94732 0.92207 0.75667 0.15880 -0.03047 0.24385 1.17437 0.81406 0.75259 0.53290 0.93460 0.93191 0.75809 0.03945 0.09867 0.24155 1.17437 0.81411 0.75389 0.52878 0.94672 0.91972 0.75887 0.15274 -0.03896 0.23970 0.52035 0.25159 0.52049 0.25833 0.51886 0.24103 0.52158 0.25716 0.51052 0.17949 0.51235 0.26495 0.51901 0.25461 0.52199 0.25878 0.51968 0.23325 0.51940 0.24797 0.51918 0.24675 0.51918 0.24820 0.51923 0.24772 0.49123 0.16381 -1.5613 -0.7410 0.3976 1.7733 -107.8622 -104.9401 -120.0141 -7.2099 0.2426 -1.3165 3.0766 5.9987 -9.0753 -7.2099 0.2426 -1.3165 -56.6408 -41.9400 9.3026 -35.2568 -43.2439 -0.2966 13.0406 12.1402 2.8406 0.2569 -5283.6224 -1994.1756 -167.4502 -259.6955 -42.7551 -214.5297 12.5948 -16.0044 59.2542 -1306.9882 -1076.3162 -369.7716 -19.6275 -13.3973 16.3771 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 0 244.20269999999988 AuxInfo=1/0/N:20,19,18,17,16,15,13,12,11,10,8,14,9,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:34OC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s2s7;s6;s3;s9s10;s4;s5;s1s7;s6;s9;s12;s13s17;s15;s16s19;s8;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.823535 0.000000 5.211652 1.433416 0.000000 4.527663 2.505243 1.463587 0.000000 3.171712 2.893506 2.517253 1.445125 0.000000 6.017783 1.462802 2.510178 3.847635 4.356246 0.000000 2.514161 2.486392 2.882440 2.499039 1.452201 3.817694 0.000000 3.566548 1.439732 2.469464 2.846219 2.457332 2.530315 1.389372 0.000000 7.269490 2.506884 2.886643 4.350229 5.222183 1.444243 4.993223 3.834421 0.000000 6.623309 2.473814 1.442095 2.536326 3.846228 2.860759 4.324115 3.783610 2.460219 0.000000 7.497665 2.857817 2.468104 3.807614 4.985348 2.486070 5.166617 4.297088 1.438981 1.384639 0.000000 5.492189 3.828912 2.534888 1.431805 2.465216 5.044637 3.793563 4.277161 5.254979 2.982093 4.366716 0.000000 3.123638 4.325453 3.823924 2.486513 1.431999 5.788198 2.512837 3.771159 6.619956 5.022550 6.265105 2.823181 0.000000 1.480518 3.859532 4.399780 3.901452 2.588817 5.032960 1.518397 2.506725 6.330087 5.840853 6.638996 5.053478 2.982998 0.000000 6.278884 2.546343 3.839829 5.051267 5.271075 1.431901 4.384703 2.995521 2.460689 4.291311 3.777465 6.345039 6.674240 5.276978 0.000000 8.475563 3.818709 4.317001 5.780584 6.621690 2.489910 6.276875 5.019504 1.430386 3.764212 2.495242 6.653005 8.030906 7.522770 2.824579 0.000000 5.455095 4.975889 3.818023 2.470800 2.841916 6.296144 4.293997 5.121582 6.621683 4.381758 5.766372 1.399695 2.441624 5.249544 7.522047 8.031096 0.000000 4.413826 5.180122 4.328785 2.865316 2.462820 6.613787 3.793414 4.920121 7.215326 5.240767 6.592766 2.448407 1.398359 4.380657 7.667224 8.645707 1.424225 0.000000 7.626457 3.825394 4.980390 6.298712 6.636047 2.470764 5.785111 4.395840 2.834002 5.126588 4.272976 7.515168 8.050322 6.645108 1.400511 2.439005 8.758981 8.998351 0.000000 8.637352 4.333776 5.180877 6.614189 7.227159 2.871498 6.612447 5.251012 2.460426 4.920366 3.775843 7.654886 8.658981 7.664299 2.453990 1.397888 8.990442 9.441393 1.425937 0.000000 3.737331 2.193008 3.460232 3.941042 3.440246 2.749964 2.132787 1.094944 4.184249 4.662532 4.941525 5.371684 4.642635 2.661621 2.646545 5.147863 6.184468 5.882196 3.990851 5.081314 0.000000 7.165463 3.465720 2.199595 2.767086 4.203160 3.953610 4.974229 4.664757 3.440856 1.092983 2.135809 2.644407 5.156016 6.480152 5.383730 4.629857 3.982959 5.076359 6.185338 5.876114 5.619317 0.000000 8.555715 3.954236 3.461707 4.690748 5.960512 3.472533 6.237505 5.393486 2.186725 2.155869 1.096423 5.011779 7.175728 7.721026 4.644997 2.709328 6.393354 7.362818 4.895044 4.102891 6.022622 2.460128 0.000000 6.517124 4.198960 2.776077 2.194865 3.464501 5.191867 4.687297 4.940145 5.095621 2.650950 3.974230 1.093483 3.916279 6.036172 6.581198 6.414030 2.146724 3.428850 7.618852 7.553093 6.023251 1.950055 4.410082 0.000000 2.457573 4.951243 4.695338 3.471072 2.181484 6.390931 2.728070 4.109247 7.370169 5.983073 7.162322 3.916066 1.093322 2.591556 7.100262 8.748368 3.435828 2.164745 8.498647 9.247283 4.791648 6.198923 8.119913 5.009116 0.000000 2.040874 4.528392 4.910405 4.233200 2.874042 5.744343 2.179398 3.267327 6.991634 6.330263 7.209704 5.223506 2.910275 1.104004 6.038880 8.210902 5.228751 4.227971 7.399482 8.393786 3.476746 6.879264 8.270597 6.244128 2.348062 0.000000 2.133728 4.009919 4.860303 4.655485 3.492676 4.930493 2.159546 2.571589 6.326080 6.264458 6.865604 5.923924 4.068124 1.108805 4.869807 7.377069 6.259267 5.464031 6.163203 7.317644 2.250172 7.032756 7.961676 6.841039 3.691542 1.791561 0.000000 5.611923 2.797152 4.219489 5.207648 5.121603 2.196163 3.998398 2.678498 3.461831 4.961871 4.674741 6.592863 6.448353 4.613889 1.093882 3.918001 7.639590 7.579963 2.147636 3.433709 1.966929 6.044563 5.617391 6.993605 6.712791 5.394453 4.039742 0.000000 9.412271 4.685562 4.933712 6.374963 7.364758 3.474821 7.170972 5.976519 2.180450 4.088656 2.708119 7.066815 8.738554 8.481985 3.921018 1.096503 8.465310 9.221359 3.439391 2.169813 6.190365 4.761886 2.458659 6.664789 9.528680 9.143945 8.400207 5.014500 0.000000 6.455291 5.949022 4.697679 3.459366 3.937517 7.205681 5.389577 6.191027 7.385848 5.021206 6.387672 2.164598 3.432673 6.317557 8.485090 8.762080 1.095602 2.187706 9.676430 9.806440 7.262488 4.413963 6.873898 2.464087 4.339983 6.245418 7.341155 8.663992 9.093506 0.000000 4.845344 6.249034 5.424128 3.960650 3.455950 7.691746 4.677741 5.894257 8.310655 6.310710 7.671839 3.438284 2.167169 5.010675 8.711063 9.741032 2.188445 1.095376 10.056552 10.528534 6.803128 6.082545 8.415927 4.325964 2.498627 4.719415 6.115370 8.570038 10.311527 2.518976 0.000000 8.032926 4.708272 5.956378 7.211263 7.404489 3.458921 6.408978 5.041519 3.929578 6.197418 5.368552 8.481916 8.787962 7.074335 2.164430 3.429569 9.681726 9.821140 1.095576 2.187132 4.429780 7.264798 5.973326 8.646143 9.135585 7.831350 6.442604 2.463497 4.343783 10.632490 10.855414 0.000000 9.670898 5.429033 6.249093 7.691739 8.322405 3.966709 7.691510 6.321761 3.455547 5.892921 4.662694 8.697462 9.754210 8.704605 3.442721 2.169791 10.047022 10.527663 2.189937 1.095258 6.089104 6.794374 4.804216 8.541380 10.338019 9.435400 8.304543 4.329009 2.508847 10.838349 11.616413 2.517467 0.000000 0.990906 4.601220 5.035541 4.497173 3.313536 5.708811 2.633022 3.446152 6.929604 6.389530 7.191887 5.501220 3.485425 2.026521 5.951906 8.093615 5.596777 4.711883 7.258485 8.242994 3.597273 6.964126 8.233187 6.458036 3.042068 2.869171 2.484059 5.326180 9.020381 6.594643 5.227452 7.668043 9.258324 0.000000 0.6594069 0.2300402 0.1726411 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= 221 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9844 LenP2D= 32420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.03D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -806.327790381707 -806.423820823530 -0.096030441823 -806.562686520156 -0.138865696626 -806.575811204748 -0.013124684592 -806.585031386759 -0.009220182011 -806.587060167706 -0.002028780947 -806.587074886050 -0.000014718345 -806.587085809179 -0.000010923128 -806.587014639211 0.000071169968 -806.587014835548 -0.000000196337 -806.587015058085 -0.000000222538 -806.587015301836 -0.000000243751 -806.587015327437 -0.000000025600 -806.587015327959 -0.000000000522 -806.587015328015 -0.000000000056 -806.587015328012 0.000000000004 -806.587015328 16 8.032935701746e+02 -4.650933689828e+03 1.653303375677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.14246716e-01 -2.91539422e-01 1.56412056e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023062806 0.008580497 0.013353358 -0.006971095 0.014091551 -0.000872880 0.005316649 -0.015047477 0.000926294 -0.005813140 -0.011087340 0.001721307 0.004476208 0.008875752 -0.001173055 0.006674621 0.011218192 -0.001067197 0.011326232 0.007187784 -0.003021710 -0.018266525 -0.004278859 0.000320737 -0.005669740 -0.014434115 0.001306513 0.019758491 -0.000749995 -0.000082571 -0.017755539 0.000775519 0.000013621 -0.015035693 -0.002900278 0.000118334 0.000110528 0.017667314 -0.003481831 -0.002370268 0.003445409 -0.011718171 0.014508484 0.002588758 -0.000309321 0.006031179 -0.011132639 0.000909703 0.013819934 -0.004144228 0.000588860 0.009676962 -0.010421164 0.000491898 -0.013356423 0.004162014 -0.000242782 -0.011558355 0.008651609 -0.000662561 0.004666128 0.002392392 -0.000413413 -0.003758979 -0.001454587 0.000197641 -0.001956124 -0.004032250 0.000407365 0.003041965 -0.001849851 0.000121390 -0.000797419 -0.001772867 0.000369886 -0.004709183 0.000083974 0.000153086 -0.006111324 -0.003230495 -0.005589094 -0.002828295 0.002291736 -0.000180816 -0.002143084 -0.004342370 0.000429524 0.001579811 -0.004433727 0.000480326 0.004463034 0.000897296 -0.000149333 -0.001732702 0.004226374 -0.000370507 -0.004608551 -0.000783165 0.000109239 -0.003070592 -0.001040764 0.007316160 0.023062806 0.007333483 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -806.595817919765 -806.595832722231 -0.000014802466 -806.595832441345 0.000000280886 -806.595832830162 -0.000000388817 -806.595832840951 -0.000000010789 -806.595832846049 -0.000000005098 -806.595832846242 -0.000000000193 -806.595832846252 -0.000000000010 -806.595832846283 -0.000000000032 -806.595832846 9 8.024353874370e+02 -4.617878491812e+03 1.637270242673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 O O O O O O O O O O O O O O O O O O O O V V V 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214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S 1.13238 0.85947 0.94831 0.90862 1.14135 1.32794 0.95832 0.41618 0.54569 0.20234 1.17432 0.81371 0.74790 0.48458 0.91300 0.91812 0.77857 -0.13348 -0.21018 0.21352 1.17433 0.81373 0.74933 0.49381 0.91381 0.91741 0.77353 -0.12245 -0.18340 0.21269 1.17434 0.81372 0.74931 0.48077 0.91153 0.91896 0.77372 -0.10213 -0.12621 0.21878 1.17434 0.81374 0.75017 0.49946 0.92394 0.90872 0.77504 -0.10424 -0.20027 0.20690 1.17434 0.81372 0.74908 0.49133 0.91222 0.91743 0.77459 -0.08381 -0.08703 0.21680 1.17436 0.81376 0.75014 0.42000 0.92652 0.89528 0.77065 -0.06821 -0.23463 0.22891 1.17434 0.81385 0.74613 0.59195 0.93230 0.92846 0.76316 0.28494 0.27914 0.26383 1.17434 0.81380 0.75490 0.45522 0.92428 0.91530 0.77035 -0.13980 -0.31738 0.20202 1.17434 0.81396 0.74788 0.56031 0.93421 0.92763 0.76242 0.11784 0.13282 0.24698 1.17437 0.81394 0.74945 0.57171 0.93527 0.92367 0.75715 0.22074 0.12647 0.24976 1.17435 0.81398 0.75029 0.54988 0.92820 0.92915 0.76265 0.06455 0.14967 0.24907 1.17437 0.81396 0.75225 0.57482 0.91589 0.95485 0.74683 0.05424 0.14662 0.24625 1.17437 0.81411 0.73736 0.69067 0.89638 0.89918 0.80332 0.21994 0.16391 0.12415 1.17436 0.81399 0.75078 0.54416 0.92707 0.92926 0.76251 0.02572 0.15619 0.24886 1.17438 0.81398 0.75232 0.55891 0.91565 0.94036 0.75803 0.07837 0.19895 0.25120 1.17441 0.81409 0.75338 0.54011 0.92450 0.92955 0.75168 0.03117 0.09977 0.24475 1.17440 0.81410 0.75333 0.54775 0.94200 0.91427 0.75145 0.15245 -0.02505 0.24612 1.17441 0.81409 0.75303 0.54012 0.92377 0.92763 0.75366 0.03698 0.09486 0.24577 1.17440 0.81413 0.75377 0.54000 0.94125 0.91181 0.75432 0.14800 -0.02939 0.24312 0.51922 0.25535 0.51942 0.25605 0.51584 0.24840 0.51993 0.25651 0.51386 0.19138 0.51426 0.26227 0.51779 0.26164 0.51995 0.25926 0.51634 0.24013 0.51621 0.25535 0.51593 0.25328 0.51608 0.25568 0.51594 0.25356 0.48805 0.17054 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 33 34 O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.440593 0.299940 0.257207 0.187210 0.252193 0.121334 0.323225 -0.778113 0.446968 -0.418387 -0.522534 -0.371787 -0.380059 -0.523385 -0.332894 -0.442149 -0.263386 -0.270829 -0.264320 -0.251425 0.225437 0.224527 0.235756 0.223559 0.294757 0.223462 0.220567 0.220794 0.243533 0.228446 0.230795 0.228239 0.230499 0.341413 0.00000 -6.85428413e-01 -3.47509150e-01 6.68708664e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7422 -0.8833 0.1700 1.9607 -107.4980 -104.7959 -120.8979 -8.0039 -1.1387 -1.8744 3.5659 6.2680 -9.8340 -8.0039 -1.1387 -1.8744 -57.3777 -46.0254 9.0911 -38.5990 -46.0220 -6.1485 11.1263 12.9939 1.8060 -2.6628 -5350.4112 -2061.0927 -174.2237 -257.4191 -61.1931 -225.7682 0.4518 -8.7612 52.4330 -1339.4001 -1113.3717 -378.6496 -38.3321 -19.5599 17.4760 0 -806.5958328 6.322E-9 6.308E-5 2.6511818,4.6601233,-7.3113052,-5.9507326,-0.8466172,-1.393588 C01 [X(C19H14O1)] -0.6854284 -0.3475092 0.0668709 @ 0.000084919 0.000009951 0.000122522 0.000042329 -0.000178040 0.000013846 -0.000061004 0.000162171 -0.000029424 0.000058770 0.000109359 -0.000007095 -0.000008963 -0.000074510 0.000027068 -0.000057377 -0.000130524 0.000027973 -0.000127831 0.000053210 0.000022867 0.000163929 0.000113703 -0.000031332 0.000070306 0.000158442 -0.000026449 -0.000149563 -0.000105726 0.000020852 0.000123551 -0.000069467 0.000009403 0.000101015 -0.000079923 0.000003387 0.000027701 -0.000017065 0.000006466 -0.000061875 -0.000100286 -0.000111267 -0.000112876 0.000083822 -0.000009639 -0.000054023 0.000005431 0.000005946 -0.000093132 -0.000079062 0.000011760 -0.000006042 0.000094879 -0.000027347 0.000097713 0.000068191 -0.000008723 0.000005894 -0.000097361 0.000011094 -0.000032524 -0.000019418 -0.000023599 0.000035820 0.000018227 -0.000005919 -0.000024226 0.000007185 -0.000012093 -0.000030090 0.000022146 -0.000005641 -0.000003768 0.000008485 -0.000010404 0.000003209 0.000032184 -0.000017852 -0.000016405 -0.000005515 0.000031279 0.000032562 -0.000017437 0.000018453 0.000002957 -0.000011824 0.000001666 0.000029380 0.000012003 -0.000007963 0.000012050 -0.000009079 0.000010878 -0.000027272 -0.000013935 0.000006266 -0.000014006 0.000012224 -0.000001769 -0.000011129 0.000037563 -0.000015209 244.20269999999988 AuxInfo=1/0/N:20,19,18,17,16,15,13,12,11,10,8,14,9,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:34OC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s2s7;s6;s3;s9s10;s4;s5;s1s7;s6;s9;s12;s13s17;s15;s16s19;s8;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000181474 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C19H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.20269999999988 0 1 AuxInfo=1/0/N:20,19,18,17,16,15,13,12,11,10,8,14,9,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:34OC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s2s7;s6;s3;s9s10;s4;s5;s1s7;s6;s9;s12;s13s17;s15;s16s19;s8;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31621.inp" -scrdir="/scratch/" chk=000181474-Freq.chk nprocshared=4 mem=7GB #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 000181474 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 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 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 /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| 0.000231 0.000070 0.009723 0.002003 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.265450e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1371.5770234676 228 536 228 68 68 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 34 34 34 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 0 0 244.20269999999988 AuxInfo=1/0/N:20,19,18,17,16,15,13,12,11,10,8,14,9,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:34OC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s2s7;s6;s3;s9s10;s4;s5;s1s7;s6;s9;s12;s13s17;s15;s16s19;s8;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.823534 0.000000 5.211651 1.433417 0.000000 4.527662 2.505244 1.463587 0.000000 3.171712 2.893506 2.517252 1.445125 0.000000 6.017783 1.462802 2.510178 3.847636 4.356246 0.000000 2.514161 2.486393 2.882439 2.499039 1.452202 3.817694 0.000000 3.566547 1.439732 2.469463 2.846219 2.457332 2.530315 1.389372 0.000000 7.269490 2.506884 2.886644 4.350230 5.222184 1.444243 4.993224 3.834421 0.000000 6.623308 2.473814 1.442096 2.536326 3.846228 2.860759 4.324115 3.783610 2.460220 0.000000 7.497664 2.857817 2.468105 3.807614 4.985347 2.486069 5.166617 4.297088 1.438981 1.384640 0.000000 5.492189 3.828913 2.534888 1.431805 2.465216 5.044637 3.793563 4.277161 5.254979 2.982092 4.366717 0.000000 3.123638 4.325453 3.823924 2.486513 1.431999 5.788199 2.512837 3.771159 6.619956 5.022549 6.265105 2.823181 0.000000 1.480517 3.859532 4.399779 3.901452 2.588818 5.032961 1.518397 2.506725 6.330087 5.840854 6.638996 5.053478 2.982998 0.000000 6.278884 2.546343 3.839829 5.051267 5.271075 1.431901 4.384703 2.995522 2.460689 4.291311 3.777464 6.345039 6.674240 5.276978 0.000000 8.475563 3.818709 4.317002 5.780585 6.621690 2.489909 6.276876 5.019504 1.430386 3.764213 2.495242 6.653005 8.030907 7.522771 2.824579 0.000000 5.455095 4.975890 3.818024 2.470800 2.841916 6.296144 4.293998 5.121582 6.621683 4.381758 5.766372 1.399695 2.441624 5.249545 7.522047 8.031097 0.000000 4.413826 5.180122 4.328784 2.865316 2.462820 6.613787 3.793414 4.920120 7.215326 5.240767 6.592766 2.448407 1.398359 4.380658 7.667224 8.645708 1.424225 0.000000 7.626456 3.825393 4.980391 6.298713 6.636047 2.470764 5.785111 4.395840 2.834002 5.126589 4.272976 7.515168 8.050322 6.645108 1.400511 2.439005 8.758982 8.998351 0.000000 8.637351 4.333775 5.180877 6.614189 7.227158 2.871497 6.612447 5.251012 2.460425 4.920366 3.775842 7.654885 8.658981 7.664299 2.453990 1.397887 8.990441 9.441392 1.425938 0.000000 3.737330 2.193007 3.460232 3.941042 3.440246 2.749965 2.132787 1.094945 4.184249 4.662532 4.941524 5.371684 4.642635 2.661622 2.646545 5.147863 6.184468 5.882196 3.990851 5.081313 0.000000 7.165463 3.465720 2.199596 2.767086 4.203160 3.953610 4.974230 4.664757 3.440856 1.092983 2.135810 2.644407 5.156016 6.480153 5.383730 4.629857 3.982959 5.076359 6.185339 5.876114 5.619318 0.000000 8.555715 3.954237 3.461708 4.690749 5.960512 3.472533 6.237506 5.393486 2.186725 2.155869 1.096423 5.011780 7.175728 7.721027 4.644997 2.709328 6.393355 7.362819 4.895045 4.102891 6.022622 2.460129 0.000000 6.517123 4.198960 2.776076 2.194864 3.464500 5.191867 4.687296 4.940145 5.095621 2.650949 3.974231 1.093482 3.916278 6.036172 6.581197 6.414030 2.146724 3.428850 7.618852 7.553092 6.023251 1.950055 4.410082 0.000000 2.457573 4.951243 4.695338 3.471072 2.181485 6.390932 2.728071 4.109247 7.370170 5.983073 7.162322 3.916066 1.093322 2.591557 7.100262 8.748369 3.435828 2.164745 8.498647 9.247283 4.791648 6.198923 8.119913 5.009116 0.000000 2.040874 4.528392 4.910404 4.233200 2.874042 5.744344 2.179398 3.267327 6.991635 6.330263 7.209704 5.223507 2.910275 1.104004 6.038880 8.210902 5.228752 4.227972 7.399481 8.393785 3.476746 6.879264 8.270597 6.244128 2.348063 0.000000 2.133728 4.009919 4.860302 4.655485 3.492676 4.930493 2.159545 2.571589 6.326081 6.264458 6.865604 5.923924 4.068124 1.108805 4.869807 7.377069 6.259267 5.464032 6.163203 7.317643 2.250172 7.032756 7.961676 6.841038 3.691543 1.791561 0.000000 5.611923 2.797152 4.219489 5.207648 5.121603 2.196163 3.998398 2.678498 3.461831 4.961871 4.674741 6.592863 6.448353 4.613890 1.093881 3.918000 7.639590 7.579964 2.147635 3.433709 1.966929 6.044563 5.617390 6.993605 6.712792 5.394453 4.039742 0.000000 9.412271 4.685563 4.933713 6.374964 7.364758 3.474820 7.170972 5.976519 2.180450 4.088656 2.708118 7.066815 8.738554 8.481985 3.921018 1.096503 8.465310 9.221360 3.439391 2.169812 6.190365 4.761887 2.458659 6.664790 9.528681 9.143945 8.400207 5.014499 0.000000 6.455290 5.949022 4.697679 3.459366 3.937516 7.205682 5.389577 6.191026 7.385848 5.021206 6.387673 2.164598 3.432673 6.317557 8.485090 8.762081 1.095602 2.187706 9.676431 9.806439 7.262488 4.413963 6.873899 2.464088 4.339983 6.245419 7.341155 8.663992 9.093506 0.000000 4.845345 6.249035 5.424127 3.960650 3.455950 7.691746 4.677741 5.894257 8.310655 6.310710 7.671839 3.438283 2.167170 5.010676 8.711064 9.741032 2.188445 1.095376 10.056553 10.528534 6.803128 6.082545 8.415927 4.325964 2.498627 4.719415 6.115370 8.570039 10.311527 2.518976 0.000000 8.032925 4.708272 5.956378 7.211263 7.404489 3.458921 6.408978 5.041519 3.929578 6.197419 5.368552 8.481916 8.787962 7.074335 2.164430 3.429569 9.681727 9.821140 1.095576 2.187133 4.429780 7.264799 5.973326 8.646143 9.135586 7.831350 6.442603 2.463497 4.343783 10.632491 10.855415 0.000000 9.670897 5.429033 6.249093 7.691739 8.322404 3.966709 7.691510 6.321761 3.455547 5.892922 4.662693 8.697462 9.754209 8.704605 3.442721 2.169790 10.047022 10.527663 2.189937 1.095258 6.089103 6.794374 4.804216 8.541380 10.338019 9.435400 8.304542 4.329008 2.508847 10.838349 11.616413 2.517467 0.000000 0.990906 4.601220 5.035540 4.497173 3.313536 5.708811 2.633022 3.446152 6.929604 6.389530 7.191887 5.501220 3.485424 2.026520 5.951906 8.093615 5.596778 4.711883 7.258485 8.242993 3.597273 6.964126 8.233187 6.458035 3.042068 2.869171 2.484060 5.326180 9.020381 6.594643 5.227452 7.668043 9.258324 0.000000 C19H14O 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 0 244.20269999999988 AuxInfo=1/0/N:20,19,18,17,16,15,13,12,11,10,8,14,9,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:34OC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s2s7;s6;s3;s9s10;s4;s5;s1s7;s6;s9;s12;s13s17;s15;s16s19;s8;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6594069 0.2300402 0.1726411 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= 11026 NPrTT= 57078 LenC2= 9844 LenP2D= 32420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.03D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -806.353894670921 -806.438597020137 -0.084702349217 -806.564259551367 -0.125662531230 -806.359117713410 0.205141837957 -806.574625780265 -0.215508066855 -806.595654887864 -0.021029107599 -806.595790719486 -0.000135831623 -806.595806913046 -0.000016193560 -806.595809094343 -0.000002181298 -806.595845996333 -0.000036901989 -806.595846343548 -0.000000347216 -806.595846254053 0.000000089496 -806.595846541512 -0.000000287460 -806.595846550642 -0.000000009129 -806.595846551010 -0.000000000369 -806.595846551022 -0.000000000011 -806.595846551053 -0.000000000031 -806.595846551 17 8.024353641553e+02 -4.617878538862e+03 1.637270304688e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789186. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 1.21D+03 1.70D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.50D+02 1.80D+00. 102 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 1.29D+00 9.57D-02. 102 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 5.60D-04 1.72D-03. 78 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 6.68D-08 3.05D-05. 15 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.03D-11 3.45D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 1.02D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 503 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.884 -20.762 231.096 -3.261 -6.796 87.739 762.068 -43.486 520.849 -8.390 -21.781 138.544 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2856.100S 2017-09-19T12:01:48.000+02:00 -18.76070 -9.94952 -9.92446 -9.92424 -9.92402 -9.92284 -9.92079 -9.91991 -9.91948 -9.91224 -9.91191 -9.91148 -9.91132 -9.91110 -9.91072 -9.91035 -9.90938 -9.90829 -9.90742 -9.90328 -0.92517 -0.81114 -0.78876 -0.75548 -0.74301 -0.70858 -0.70040 -0.67163 -0.66320 -0.65765 -0.61736 -0.57734 -0.57083 -0.56172 -0.54005 -0.53270 -0.48871 -0.48163 -0.46267 -0.45933 -0.44601 -0.42610 -0.42024 -0.40754 -0.39934 -0.39255 -0.38803 -0.37812 -0.37285 -0.36949 -0.36381 -0.36026 -0.35481 -0.33869 -0.33832 -0.31649 -0.30671 -0.30166 -0.30027 -0.28976 -0.28448 -0.27562 -0.25597 -0.24944 -0.22286 -0.21771 -0.20819 -0.19085 -0.08405 -0.06706 -0.05723 -0.02208 -0.01750 0.02136 0.05054 0.05754 0.08267 0.09263 0.09870 0.10415 0.11376 0.11552 0.12300 0.12591 0.12993 0.13277 0.13827 0.15349 0.15680 0.16320 0.16717 0.18176 0.19723 0.19876 0.20753 0.21538 0.21821 0.22100 0.22675 0.23814 0.24128 0.25326 0.25421 0.26692 0.27241 0.27493 0.27759 0.27866 0.28601 0.29731 0.30206 0.30982 0.31665 0.32424 0.32658 0.33096 0.33689 0.34006 0.34241 0.35168 0.35327 0.35630 0.36305 0.36836 0.37140 0.37971 0.38123 0.38593 0.39053 0.39767 0.39930 0.40348 0.41231 0.41414 0.41609 0.41913 0.42857 0.43654 0.44544 0.45647 0.46132 0.46955 0.48057 0.48305 0.49071 0.51677 0.52418 0.52705 0.53159 0.55271 0.57621 0.58089 0.59548 0.59917 0.61079 0.61885 0.62378 0.63244 0.63886 0.65016 0.66467 0.67087 0.67282 0.68645 0.72107 0.74492 0.76636 0.78265 0.79942 0.82231 0.83980 0.85730 0.87711 0.91166 0.91491 0.93441 0.94100 0.95059 0.96072 0.97340 0.98329 0.99853 1.00022 1.00700 1.02263 1.03495 1.05058 1.08375 1.11383 1.12806 1.13764 1.16446 1.17024 1.18353 1.21061 1.23097 1.23849 1.24496 1.25643 1.29888 1.32098 1.37130 1.37273 1.41902 1.44639 1.50284 1.51820 1.62275 22.24315 22.43501 22.48479 22.52157 22.57098 22.57237 22.58543 22.61490 22.63245 22.65297 22.68181 22.68294 22.71045 22.75155 22.76500 22.77442 22.78556 22.79979 22.82631 41.47539 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 33 34 O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.440579 0.299752 0.257019 0.187294 0.252181 0.121446 0.323457 -0.778165 0.447033 -0.418373 -0.522494 -0.371819 -0.380051 -0.523459 -0.332938 -0.442149 -0.263379 -0.270833 -0.264322 -0.251436 0.225431 0.224515 0.235770 0.223563 0.294762 0.223476 0.220574 0.220797 0.243536 0.228443 0.230801 0.228237 0.230502 0.341405 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O C C C C C C C C C C C C C C C C C C C -0.099173 0.299752 0.257019 0.187294 0.252181 0.121446 0.323457 -0.552734 0.447033 -0.193857 -0.286724 -0.148255 -0.085288 -0.079409 -0.112141 -0.198613 -0.034936 -0.040032 -0.036085 -0.020934 0.00000 -7.02403662e-01 -3.11496497e-01 6.80800318e-02 3.74884122e+02 -2.07616208e+01 2.31096141e+02 -3.26125417e+00 -6.79643678e+00 8.77389974e+01 -6.1659 -4.6154 -0.0006 -0.0004 -0.0003 3.0599 44.3491 63.0250 95.0702 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.3419 63.0204 95.0699 103.9329 147.2638 175.7766 179.3795 220.9514 265.8043 280.1984 299.1464 340.7652 359.3199 379.4304 410.4546 433.9725 473.9385 483.8077 503.9286 517.7421 552.9393 560.9276 562.7773 574.1945 620.6705 663.5100 680.0798 694.9471 751.1321 754.7822 763.2282 772.8479 779.1629 807.1854 848.0362 865.2647 870.7833 883.1772 886.1265 902.5068 932.9432 955.8148 961.5436 978.8677 979.5349 992.2491 993.7291 1017.2834 1037.8723 1046.2580 1060.1477 1104.6234 1154.1734 1159.1849 1164.9953 1179.3556 1186.0425 1230.8415 1238.7368 1253.6899 1269.9679 1276.3336 1294.8199 1307.3391 1360.0372 1373.5574 1387.6832 1404.7567 1409.5498 1415.5364 1438.1796 1446.6378 1450.1191 1476.6394 1489.5201 1522.3757 1533.0958 1575.0093 1604.0617 1613.8978 1622.4319 1627.8555 2971.0052 3056.0807 3122.5227 3126.7241 3129.7750 3132.2733 3138.9029 3146.2308 3153.1606 3160.0599 3166.6300 3169.9386 3174.5200 3560.0677 4.6310 4.8756 4.1558 3.9105 4.1091 4.1715 4.5959 3.8467 3.1387 3.9736 3.5798 4.1935 1.4173 4.3486 3.4850 2.9446 4.0452 4.3780 5.1532 5.9380 3.3911 3.1754 7.5424 3.4095 4.6577 5.2026 5.1643 3.3916 1.6542 2.4041 5.1915 1.8668 2.0135 1.7168 1.6029 5.2242 4.3689 1.9035 1.5135 2.8900 3.0880 1.3918 1.4058 1.9945 1.5855 1.3621 1.3533 4.1283 2.4133 2.7660 2.5996 2.6586 1.6126 1.1756 1.2584 1.1114 1.1146 1.7760 2.1014 1.7136 1.7245 1.8793 1.2520 1.8582 2.8000 1.4777 2.9759 3.0240 6.7096 2.4821 3.3613 2.5032 2.3555 1.1131 3.1978 4.0496 3.7546 7.7602 6.5529 6.2610 6.2522 6.4236 1.0664 1.0966 1.0865 1.0878 1.0861 1.0889 1.0904 1.0904 1.0930 1.0963 1.0990 1.0928 1.0974 1.0663 0.0054 0.0114 0.0221 0.0249 0.0525 0.0759 0.0871 0.1106 0.1307 0.1838 0.1887 0.2869 0.1078 0.3689 0.3459 0.3267 0.5353 0.6038 0.7710 0.9378 0.6109 0.5887 1.4074 0.6623 1.0572 1.3495 1.4073 0.9651 0.5499 0.8070 1.7818 0.6570 0.7202 0.6590 0.6792 2.3044 1.9519 0.8748 0.7002 1.3869 1.5836 0.7492 0.7658 1.1260 0.8963 0.7901 0.7874 2.5172 1.5316 1.7839 1.7214 1.9113 1.2656 0.9307 1.0063 0.9108 0.9238 1.5853 1.8998 1.5869 1.6387 1.8038 1.2367 1.8712 3.0515 1.6425 3.3764 3.5158 7.8543 2.9303 4.0963 3.0865 2.9184 1.4300 4.1802 5.5298 5.1994 11.3420 9.9340 9.6082 9.6965 10.0291 5.5458 6.0343 6.2417 6.2655 6.2683 6.2944 6.3301 6.3595 6.4024 6.4502 6.4928 6.4699 6.5161 7.9628 0.1315 0.1806 3.1549 0.0950 0.4129 0.5552 0.5190 6.9552 4.9539 4.3401 17.4882 2.9757 144.1131 5.0046 1.7153 13.2687 3.9643 2.1840 6.3286 1.0446 2.8814 9.8657 0.2971 9.6393 5.6751 1.8883 8.3246 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