Gaussian 09 GINC-KIMIK2065 CBGUSER 000029737 EM64L-G09RevD.01 3-May-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 216.1479999999999 0 1 AuxInfo=1/0/N:15,13,14,17,16,12,11,6,9,8,10,4,7,5,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35OOOC3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s4;s7;s1s6;s3s5;s8s10;s8;s6;s9;s12;s2;s3;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3521.inp" -scrdir="/scratch/" chk=000029737.chk nprocshared=4 mem=3GB #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 000029737 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 16 16 16 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 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 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 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 1 1 2 2 3 3 4 4 4 5 6 6 7 8 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 9 7 16 10 17 5 6 7 10 9 13 8 11 12 14 11 18 15 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.3629 1.3588 1.369 1.4232 1.3633 1.4258 1.3912 1.42 1.4057 1.3936 1.3755 1.4758 1.4016 1.3972 1.4952 1.4706 1.3981 1.0886 1.5235 1.098 1.0943 1.0952 1.0942 1.0942 1.0942 1.0945 1.0947 1.0951 1.0947 1.0953 1.0933 1.0946 1.0935 1.0945 1.0935 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 7 10 5 5 6 1 1 4 4 4 9 2 2 4 7 7 11 1 1 6 3 3 5 8 8 10 8 8 8 15 15 19 6 6 6 21 21 22 9 9 9 24 24 25 12 12 12 27 27 28 2 2 2 30 30 31 3 3 3 33 33 34 1 2 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 9 16 17 6 7 7 4 10 10 9 13 13 4 8 8 11 12 12 6 14 14 5 11 11 10 18 18 15 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 106.8688 116.7911 116.9854 105.7715 118.5273 135.7012 110.2291 125.6582 124.1126 106.3761 127.1745 126.4494 121.1414 120.1796 118.679 121.049 120.1692 118.7817 110.7544 115.9828 133.2627 122.4986 121.1104 116.3909 121.2411 119.9252 118.8336 112.5893 109.4228 111.7509 108.8133 109.2542 104.6756 111.366 111.4249 110.4813 107.055 107.75 108.6102 110.3868 110.7281 111.4701 108.3057 108.0573 107.7752 111.2163 110.2368 111.2591 108.0677 107.8867 108.0482 110.2801 111.9021 108.2543 109.2667 108.4797 108.577 110.4984 108.2988 110.5047 108.6828 110.119 108.6767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 5 5 16 16 7 7 7 17 17 10 10 10 6 6 7 7 5 5 7 7 5 5 6 6 1 1 4 4 4 4 13 13 4 4 4 9 9 9 2 2 4 4 7 7 12 12 7 7 7 11 11 11 1 1 1 6 6 6 3 3 5 5 8 8 8 19 19 19 20 20 20 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 5 5 9 9 7 7 16 16 16 10 10 17 17 17 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 13 13 13 13 13 13 8 8 8 8 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 11 11 11 11 15 15 15 15 15 15 15 15 15 4 10 6 14 4 8 30 31 32 5 11 33 34 35 1 10 1 10 9 13 9 13 2 8 2 8 3 11 3 11 1 14 1 14 21 22 23 21 22 23 11 12 11 12 10 18 10 18 15 19 20 15 19 20 24 25 26 24 25 26 8 18 8 18 27 28 29 27 28 29 27 28 29 0.0051 179.9754 -0.0066 -179.9506 -90.0005 89.9978 75.522 -46.3281 -165.9427 -90.0006 90.014 -61.2267 179.8376 60.9056 -0.0017 -179.9726 179.9959 0.025 -0.0023 179.9916 -179.9993 -0.0053 179.985 -0.0133 -0.0183 179.9834 0.0184 -179.9956 179.9847 -0.0293 0.0056 179.9364 -179.9884 -0.0576 -157.7167 -38.2562 82.5755 22.2761 141.7366 -97.4317 -179.9902 0.0825 0.0081 -179.9192 -0.0133 -179.8692 179.9149 0.0591 89.9241 -148.9408 -33.4792 -90.0048 31.1303 146.5919 107.2702 -132.8023 -12.8295 -72.6579 47.2696 167.2425 -179.9911 -0.1337 0.0227 179.8801 -61.0572 179.0954 59.2447 177.4604 57.613 -62.2377 63.7256 -56.1218 -175.9724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 210 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8823 LenP2D= 28957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.90D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00090 0.00292 0.00458 0.00646 0.01012 0.01127 0.01642 0.01653 0.01788 0.01879 0.02039 0.02098 0.02124 0.02164 0.02198 0.02340 0.02461 0.02671 0.02969 0.04299 0.05568 0.05612 0.05688 0.07322 0.07416 0.07433 0.07509 0.09324 0.10112 0.10193 0.10470 0.10641 0.12810 0.14322 0.15847 0.15952 0.15973 0.15997 0.16000 0.16003 0.16007 0.16020 0.16028 0.16049 0.16094 0.16110 0.16170 0.16326 0.16499 0.19963 0.21966 0.23441 0.24239 0.24937 0.24966 0.24980 0.25028 0.25142 0.25354 0.26359 0.28553 0.30101 0.32661 0.33181 0.33867 0.33959 0.34214 0.34221 0.34235 0.34270 0.34280 0.34287 0.34316 0.34331 0.34341 0.34371 0.34400 0.34420 0.34463 0.34753 0.35017 0.35165 0.35581 0.36386 0.38222 0.40780 0.41439 0.41829 0.43560 0.44287 0.45590 0.46251 0.46723 0.49396 0.50444 0.51231 0.53817 0.64588 RFO step: Lambda=-4.67510786D-08. 1 2 0.00105250 0.00000089 0.00000052 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 2.67926 2.69876 2.69510 2.78759 2.64640 2.78200 2.69234 2.76780 2.68161 2.66913 2.61501 2.84870 2.67946 2.68425 2.87723 2.82188 2.67476 2.06937 2.93301 2.09059 2.08938 2.08600 2.08485 2.09263 2.08986 2.08277 2.09035 2.08586 2.08985 2.08817 2.09327 2.09369 2.08149 2.08579 2.07957 2.08719 1.84760 1.98514 2.07669 1.86117 2.08100 2.34053 1.91265 2.22590 2.14437 1.86240 2.21033 2.21027 2.10270 2.09319 2.08580 2.08038 2.11015 2.09152 1.94092 2.00536 2.33688 2.23247 2.02383 2.02685 2.14770 2.09160 2.04388 1.95550 1.90860 1.92742 1.91221 1.88984 1.86814 1.94654 1.92920 1.94965 1.89438 1.87487 1.86610 1.94271 1.92506 1.94441 1.88936 1.87418 1.88590 1.92278 1.93462 1.93553 1.89177 1.88901 1.88879 1.93911 1.93895 1.84916 1.90100 1.91749 1.91777 1.94156 1.82601 1.94021 1.92520 1.90602 1.92397 -0.00744 3.10935 0.00350 -3.13126 -1.57059 1.63004 1.08862 -1.03064 -3.11273 0.05646 -3.09418 -1.09086 3.11376 1.03737 0.00849 -3.10969 3.12111 0.00293 -0.00614 3.11617 -3.11253 0.00978 -3.10378 -0.02098 -0.00084 3.08196 0.03010 -3.10243 -3.13931 0.01135 0.00165 3.13465 -3.12066 0.01233 -2.87578 -0.76658 1.30900 0.24280 2.35200 -1.85561 3.10723 0.01664 0.02411 -3.06649 -0.00953 3.13626 3.08162 -0.05577 1.38723 -2.77235 -0.72102 -1.70304 0.42056 2.47189 1.01110 3.10864 -1.08024 -2.12165 -0.02411 2.07019 3.14151 -0.00418 -0.00803 3.12946 -1.06548 3.12391 1.02547 3.09617 1.00237 -1.09607 1.06439 -1.02941 -3.12785 0.00000 0.00009 -0.00004 -0.00003 -0.00005 0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00018 -0.00006 -0.00001 -0.00019 0.00019 0.00006 0.00005 -0.00006 0.00004 0.00001 0.00005 0.00005 -0.00007 0.00009 0.00003 0.00011 0.00002 0.00004 -0.00001 0.00003 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00005 0.00001 0.00000 0.00009 -0.00003 -0.00009 -0.00002 0.00013 0.00005 -0.00005 0.00010 -0.00003 0.00007 -0.00003 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0.00014 -0.00003 0.00018 0.00016 0.00014 0.00024 0.00022 0.00020 0.00016 0.00014 0.00012 0.00004 0.00008 -0.00006 -0.00007 0.00000 -0.00003 -0.00002 -0.00004 -0.00002 -0.00003 -0.00002 0.00000 0.00004 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00003 -0.00003 0.00008 -0.00003 0.00004 0.00004 -0.00008 -0.00001 0.00004 -0.00003 0.00000 -0.00007 0.00007 -0.00009 0.00011 -0.00002 -0.00002 0.00003 -0.00001 0.00001 -0.00008 0.00007 -0.00004 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00007 -0.00003 0.00002 -0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00005 -0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00003 0.00006 0.00000 0.00001 -0.00002 -0.00003 0.00010 -0.00001 -0.00009 0.00004 0.00005 -0.00009 0.00002 0.00026 0.00005 -0.00003 -0.00039 -0.00032 0.00036 0.00032 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0.00030 0.00031 2.67922 2.69901 2.69498 2.78751 2.64621 2.78217 2.69238 2.76781 2.68153 2.66914 2.61500 2.84875 2.67955 2.68417 2.87732 2.82189 2.67488 2.06940 2.93304 2.09058 2.08940 2.08600 2.08485 2.09265 2.08986 2.08278 2.09035 2.08586 2.08985 2.08818 2.09333 2.09369 2.08149 2.08585 2.07954 2.08714 1.84754 1.98535 2.07670 1.86115 2.08114 2.34042 1.91272 2.22591 2.14430 1.86244 2.21038 2.21018 2.10259 2.09338 2.08571 2.08036 2.11018 2.09151 1.94089 2.00534 2.33694 2.23254 2.02384 2.02677 2.14781 2.09159 2.04378 1.95544 1.90855 1.92748 1.91223 1.88988 1.86813 1.94651 1.92916 1.94969 1.89443 1.87491 1.86604 1.94275 1.92504 1.94438 1.88936 1.87419 1.88591 1.92275 1.93463 1.93548 1.89180 1.88904 1.88880 1.93907 1.93906 1.84914 1.90094 1.91747 1.91781 1.94151 1.82593 1.94015 1.92526 1.90594 1.92419 -0.00750 3.10992 0.00366 -3.13134 -1.57184 1.62893 1.09044 -1.02878 -3.11096 0.05498 -3.09577 -1.09040 3.11423 1.03765 0.00843 -3.11035 3.12171 0.00294 -0.00599 3.11604 -3.11319 0.00884 -3.10366 -0.02099 0.00017 3.08284 0.02927 -3.10315 -3.13943 0.01134 0.00145 3.13475 -3.12058 0.01272 -2.87566 -0.76643 1.30906 0.24258 2.35181 -1.85588 3.10711 0.01668 0.02412 -3.06631 -0.00956 3.13636 3.08143 -0.05583 1.38614 -2.77349 -0.72217 -1.70397 0.41959 2.47091 1.01094 3.10849 -1.08042 -2.12213 -0.02458 2.06970 -3.14155 -0.00418 -0.00801 3.12936 -1.06522 3.12414 1.02570 3.09652 1.00269 -1.09574 1.06472 -1.02911 -3.12754 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000012 0.004434 0.001053 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.297725e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 4 5 6 6 7 8 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 9 7 16 10 17 5 6 7 10 9 13 8 11 12 14 11 18 15 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.4178 1.4281 1.4262 1.4751 1.4004 1.4722 1.4247 1.4647 1.419 1.4124 1.3838 1.5075 1.4179 1.4204 1.5226 1.4933 1.4154 1.0951 1.5521 1.1063 1.1057 1.1039 1.1033 1.1074 1.1059 1.1022 1.1062 1.1038 1.1059 1.105 1.1077 1.1079 1.1015 1.1038 1.1005 1.1045 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 7 10 5 5 6 1 1 4 4 4 9 2 2 4 7 7 11 1 1 6 3 3 5 8 8 10 8 8 8 15 15 19 6 6 6 21 21 22 9 9 9 24 24 25 12 12 12 27 27 28 2 2 2 30 30 31 3 3 3 33 33 34 1 2 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 9 16 17 6 7 7 4 10 10 9 13 13 4 8 8 11 12 12 6 14 14 5 11 11 10 18 18 15 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 105.8595 113.7401 118.9853 106.6373 119.2324 134.1023 109.5868 127.5344 122.8631 106.7077 126.6428 126.6393 120.476 119.9308 119.5074 119.1972 120.9029 119.8355 111.2065 114.8985 133.8935 127.911 115.9571 116.13 123.0543 119.8397 117.1056 112.0418 109.355 110.4332 109.5613 108.2799 107.0367 111.5286 110.535 111.7068 108.5398 107.4221 106.9196 111.3092 110.298 111.4066 108.2522 107.3826 108.0541 110.1671 110.8455 110.8978 108.3903 108.2324 108.2195 111.1029 111.0935 105.9493 108.9193 109.8639 109.8804 111.2431 104.6229 111.1656 110.3061 109.2068 110.2354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 5 5 16 16 7 7 7 17 17 10 10 10 6 6 7 7 5 5 7 7 5 5 6 6 1 1 4 4 4 4 13 13 4 4 4 9 9 9 2 2 4 4 7 7 12 12 7 7 7 11 11 11 1 1 1 6 6 6 3 3 5 5 8 8 8 19 19 19 20 20 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 5 5 9 9 7 7 16 16 16 10 10 17 17 17 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 13 13 13 13 13 13 8 8 8 8 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 11 11 11 11 15 15 15 15 15 15 15 15 4 10 6 14 4 8 30 31 32 5 11 33 34 35 1 10 1 10 9 13 9 13 2 8 2 8 3 11 3 11 1 14 1 14 21 22 23 21 22 23 11 12 11 12 10 18 10 18 15 19 20 15 19 20 24 25 26 24 25 26 8 18 8 18 27 28 29 27 28 29 27 28 -0.4263 178.1528 0.2006 -179.408 -89.9884 93.3944 62.3731 -59.0511 -178.3464 3.235 -177.2834 -62.5018 178.4055 59.4367 0.4862 -178.1723 178.8266 0.1681 -0.352 178.5435 -178.3351 0.5604 -177.8334 -1.202 -0.048 176.5834 1.7248 -177.756 -179.869 0.6502 0.0946 179.602 -178.8009 0.7065 -164.7702 -43.9216 75.0 13.9114 134.7599 -106.3184 178.0314 0.9533 1.3814 -175.6967 -0.5461 179.6947 176.5638 -3.1955 79.4826 -158.8441 -41.3115 -97.577 24.0963 141.629 57.9319 178.112 -61.8933 -121.5618 -1.3817 118.6131 -180.0048 -0.2393 -0.4603 179.3051 -61.0475 178.9867 58.7548 177.3976 57.4318 -62.8001 60.9852 -58.9806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:15,13,14,17,16,12,11,6,9,8,10,4,7,5,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35OOOC3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s4;s7;s1s6;s3s5;s8s10;s8;s6;s9;s12;s2;s3;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.675269 0.000000 2.920881 5.577386 0.000000 2.259253 2.416731 3.707282 0.000000 1.362914 3.667302 2.417060 1.391203 0.000000 2.250118 3.135130 4.640868 1.419955 2.241779 0.000000 3.569276 1.369001 4.208538 1.405703 2.404031 2.617141 0.000000 4.096482 2.401649 3.683893 2.414870 2.742760 3.809345 1.401618 0.000000 1.358771 4.412606 4.234236 2.238254 2.185992 1.375546 3.635188 4.564296 0.000000 2.452370 4.214122 1.363282 2.460119 1.393601 3.591513 2.845256 2.435835 3.538430 0.000000 3.669115 3.683114 2.404790 2.797091 2.372565 4.179111 2.436562 1.397205 4.524532 1.398140 0.000000 5.591396 2.843365 4.893920 3.791570 4.237722 5.115733 2.511310 1.495226 6.002098 3.789187 2.489903 0.000000 3.676185 3.214661 6.096357 2.593615 3.682294 1.475823 3.323462 4.697061 2.546047 4.982298 5.367335 5.769637 0.000000 2.399975 5.747377 5.272928 3.697339 3.556720 2.612980 5.081358 6.033941 1.470629 4.824834 5.927259 7.471944 3.262308 0.000000 6.333564 3.490457 5.586035 4.572396 5.022949 5.823633 3.346276 2.511310 6.719336 4.565792 3.325392 1.523471 6.392149 8.160892 0.000000 5.388335 1.423194 6.347234 3.248873 4.466084 3.758959 2.378243 3.233215 5.030589 5.018986 4.476935 3.438902 3.592595 6.270511 4.373680 0.000000 3.555333 6.352704 1.425814 4.506495 3.257001 5.343247 5.018982 4.484531 4.838231 2.378134 3.242762 5.604818 6.777476 5.732385 5.954353 7.320879 0.000000 4.580166 4.557033 2.636199 3.885679 3.363567 5.264317 3.419137 2.157502 5.544765 2.146604 1.088607 2.685391 6.451741 6.910521 3.377222 5.284682 3.312322 0.000000 6.060540 3.828941 4.882674 4.505654 4.706171 5.879559 3.356846 2.129137 6.636120 3.986397 2.611022 1.098009 6.647278 8.099031 2.146041 4.219072 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4.713336 4.991481 5.963852 3.697888 2.807938 6.738759 4.431474 3.298551 2.203079 6.622354 8.151037 1.105013 5.211029 6.583375 3.280106 2.556449 3.097308 7.534808 6.068254 7.062817 8.338666 8.591914 8.839381 1.789589 1.791153 0.000000 5.071615 2.140015 6.447359 3.129693 4.358261 3.300449 2.741234 3.809661 4.509653 5.125421 4.854207 4.390412 3.029409 5.641195 5.289882 1.107712 7.148478 5.768519 5.203009 3.837145 4.030730 3.118039 2.355432 6.548780 5.570719 6.009416 4.885863 5.969862 6.034418 0.000000 5.865843 2.140065 6.359321 3.741279 4.790841 4.496829 2.716189 3.144974 5.675087 5.081897 4.345038 3.154355 4.539493 6.995225 4.212127 1.107930 7.362483 5.014743 3.836224 2.332842 5.616456 4.386353 4.078072 7.807399 7.095100 7.364553 4.068160 4.683729 5.103732 1.802882 0.000000 6.422490 2.069350 7.507819 4.205668 5.537225 4.515551 3.334938 4.199277 5.863469 6.133063 5.527266 4.208807 3.984322 7.030369 4.742635 1.101477 8.402751 6.319404 5.123738 3.421224 4.952183 3.552800 3.491116 7.832520 6.867959 7.560154 4.182115 5.177387 5.674808 1.808158 1.808520 0.000000 2.588477 6.664268 2.136132 4.356454 2.984888 4.801154 5.316261 5.227149 3.929594 2.810933 4.136174 6.598558 6.271870 4.515699 7.148539 7.527493 1.103754 4.534786 6.753029 7.385803 6.591925 6.726961 6.914011 4.250307 5.578115 4.623461 7.301000 8.182068 6.648706 7.309580 7.681713 8.515063 0.000000 3.976954 7.609879 2.048488 5.467261 4.049605 6.156243 6.190168 5.761085 5.393181 3.337726 4.434006 6.968012 7.662630 6.037275 7.687790 8.327617 1.100463 4.456498 6.835202 7.781694 8.099770 8.134407 8.151720 5.896251 7.119398 5.932656 8.075235 8.615281 7.162066 8.152250 8.250123 9.381284 1.808960 0.000000 2.654739 6.631014 2.135739 4.336460 2.981266 4.817634 5.273601 5.181058 3.987342 2.789037 4.095399 6.566538 6.292261 4.613482 7.470342 7.167555 1.104494 4.493373 6.617797 7.191448 6.703525 6.923360 6.667398 4.715434 5.673573 4.376306 7.704605 8.463000 7.172551 6.807823 7.171565 8.231226 1.800079 1.808790 0.000000 0.5609900 0.4108604 0.2537150 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= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8787 LenP2D= 28750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.30D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -768.584580492574 -768.671109700789 -0.086529208214 -768.848873531715 -0.177763830926 -768.450889807970 0.397983723745 -768.862803690907 -0.411913882937 -768.906496465308 -0.043692774402 -768.906837046065 -0.000340580757 -768.906865734550 -0.000028688484 -768.906870888264 -0.000005153715 -768.906925000387 -0.000054112123 -768.906925183708 -0.000000183321 -768.906925248527 -0.000000064820 -768.906925339483 -0.000000090956 -768.906925357055 -0.000000017572 -768.906925357896 -0.000000000841 -768.906925357902 -0.000000000006 -768.906925357918 -0.000000000015 -768.906925358 17 7.666164647704e+02 -4.304638154792e+03 1.513930491059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 402653184 MDV= 175201604 LenX= 175201604 LenY= 175158727 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.27353324e-01 5.50954178e-01 1.65420013e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 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 1 1 1 1 -0.017976544 -0.043468378 -0.005712184 0.013266711 0.018045733 0.029116713 -0.011398184 -0.019213781 -0.030365426 0.015739793 0.005532368 -0.000717788 0.014710247 -0.022548993 -0.003542656 -0.010823873 0.012044729 0.004617159 -0.008687549 -0.019250028 -0.005866485 0.009973286 0.009575405 -0.003333049 -0.010362419 0.027188372 0.002504859 0.011813103 0.011522338 0.006170190 -0.004560843 -0.010832511 0.000001280 0.008995832 -0.000991725 -0.007981237 -0.003562813 0.009790068 0.005045066 -0.008399959 0.004213491 0.000411781 0.004323890 0.000999688 0.006770646 0.002384697 0.012323549 -0.012786839 -0.003898669 -0.008630649 0.011937560 0.002215658 -0.003968619 -0.001462856 0.001702600 -0.005686139 -0.003295130 0.000392568 0.007692494 0.000029859 -0.005846657 0.002723540 0.001090943 0.005590220 0.002082365 0.001508980 0.001623080 0.007736646 -0.005723629 -0.005496191 0.002360691 0.006859047 -0.003335924 0.005799031 -0.002030943 -0.000882169 -0.004542600 -0.001295961 -0.002425816 0.004213001 0.003481920 0.007632185 0.000498309 0.001194583 -0.001392620 -0.005822589 0.002548602 -0.008144607 0.003868819 -0.006371779 0.003028338 -0.004770504 -0.007395540 0.003357008 0.003933289 0.003528027 0.007245159 -0.001501116 0.007145474 -0.001925356 -0.003667264 -0.004105542 -0.004874182 0.002750969 0.008024353 0.043468378 0.009936393 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -768.931844089349 -768.931880778870 -0.000036689521 -768.931880832786 -0.000000053916 -768.931880937688 -0.000000104902 -768.931880992610 -0.000000054922 -768.931880995768 -0.000000003158 -768.931880995918 -0.000000000151 -768.931880995930 -0.000000000012 -768.931880995953 -0.000000000023 -768.931880996 9 7.651799681966e+02 -4.262397907721e+03 1.493806928565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 402653184 MDV= 175201604 LenX= 175201604 LenY= 175158727 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= 21321 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 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 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 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 -18.815221 -18.785381 -18.768766 -9.962386 -9.957261 -9.953715 -9.943706 -9.939490 -9.938734 -9.912093 -9.910308 -9.906086 -9.904902 -9.893339 -9.892933 -9.890924 -9.872085 -1.002190 -0.958343 -0.941148 -0.774406 -0.738948 -0.710197 -0.688188 -0.664986 -0.640939 -0.633820 -0.622127 -0.595179 -0.563605 -0.533320 -0.516374 -0.500509 -0.459249 -0.450804 -0.435073 -0.427680 -0.414071 -0.397330 -0.395162 -0.392506 -0.386337 -0.377449 -0.369277 -0.363471 -0.358331 -0.357998 -0.354608 -0.351604 -0.344240 -0.333889 -0.323348 -0.313892 -0.305428 -0.296878 -0.289254 -0.285083 -0.271921 -0.255088 -0.223277 -0.214021 -0.195294 -0.167385 -0.039156 -0.013961 0.023944 0.036420 0.047382 0.074171 0.076942 0.094064 0.104994 0.109228 0.114011 0.121713 0.124651 0.131863 0.135637 0.146720 0.151775 0.155776 0.160143 0.162654 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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 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 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 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 O 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 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13238 0.85927 0.95118 0.91270 1.04916 1.11944 1.25123 0.25187 0.29378 0.46199 1.13233 0.85942 0.93967 0.92015 1.33270 1.02986 1.06275 0.44899 0.24699 0.31289 1.13232 0.85938 0.94402 0.90250 1.06568 1.04529 1.31935 0.24612 0.27132 0.48117 1.17428 0.81377 0.74774 0.44935 0.92583 0.89274 0.81936 -0.04585 -0.15688 0.24452 1.17430 0.81379 0.75604 0.37487 0.73973 0.95115 0.88628 0.02292 0.01672 0.23295 1.17430 0.81391 0.74256 0.41245 0.88108 0.90558 0.82494 -0.03549 -0.06237 0.23036 1.17435 0.81376 0.75328 0.40357 0.91174 0.77626 0.86327 0.12837 0.02243 0.21527 1.17439 0.81388 0.75251 0.41304 0.90559 0.90556 0.77514 -0.16761 -0.28146 0.21858 1.17447 0.81390 0.76770 0.35818 0.93409 0.72821 0.84891 -0.07060 0.01343 0.21634 1.17438 0.81393 0.76623 0.31723 0.94448 0.77197 0.83963 -0.03989 0.00710 0.20143 1.17431 0.81402 0.74296 0.58204 0.89923 0.92791 0.80881 0.21802 0.14562 0.26946 1.17425 0.81420 0.72008 0.69744 0.85681 0.93534 0.88069 0.12739 0.19213 0.13057 1.17417 0.81431 0.72150 0.72607 0.94169 0.86556 0.92773 0.22896 0.16868 0.22168 1.17415 0.81433 0.72316 0.71420 0.87281 0.94046 0.93424 0.16561 0.22423 0.22020 1.17427 0.81435 0.72667 0.68255 0.90923 0.92751 0.86068 0.20743 0.24387 0.14188 1.17439 0.81428 0.74710 0.68336 0.96192 0.90743 0.75270 0.19913 0.18029 0.09310 1.17436 0.81429 0.75059 0.68329 0.70912 0.94875 0.97333 0.06598 0.18982 0.20317 0.51143 0.23020 0.51524 0.27835 0.51455 0.28232 0.51154 0.27568 0.50623 0.23263 0.50953 0.26993 0.50603 0.24986 0.50830 0.25897 0.50601 0.25026 0.50940 0.24368 0.51188 0.27873 0.51079 0.27067 0.51393 0.27124 0.51323 0.27150 0.51410 0.25525 0.51231 0.25472 0.51384 0.25589 0.51240 0.25969 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 35 O O O 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 H H H H -0.282992 -0.285752 -0.267128 0.135141 0.031245 0.112688 -0.062291 0.490392 0.215382 0.203514 -0.582368 -0.528898 -0.790359 -0.783403 -0.688439 -0.513708 -0.512701 0.258378 0.206412 0.203125 0.212781 0.261142 0.220537 0.244110 0.232733 0.243729 0.246912 0.209389 0.218543 0.214831 0.215269 0.230653 0.232970 0.230261 0.227902 0.00000 -8.43216603e-01 5.33459842e-01 -4.79124715e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1432 1.3559 -1.2178 2.8134 -89.6590 -95.3421 -102.2379 1.8160 -4.4936 -3.8984 6.0874 0.4042 -6.4916 1.8160 -4.4936 -3.8984 -58.5838 8.2942 -34.3213 -35.0236 -1.0678 -12.4906 -14.6231 6.3973 -21.1195 -9.5483 -3065.6599 -2198.1987 -339.9831 -123.5120 22.5775 14.7645 -2.7992 58.1724 18.7705 -866.1938 -589.9780 -440.0464 5.2462 -5.4237 -17.0344 0 -768.931881 8.23E-9 2.473E-5 4.525808,0.3005454,-4.8263535,1.3501415,-3.3408906,-2.8983687 C01 [X(C14H18O3)] -0.8432166 0.5334598 -0.4791247 @ 0.000015414 -0.000101360 -0.000022417 -0.000052783 -0.000017891 -0.000027020 0.000045977 0.000051362 0.000003191 0.000044493 -0.000012297 0.000045299 -0.000015279 0.000002067 0.000031171 0.000002709 -0.000016332 -0.000047352 0.000009943 0.000064070 -0.000005471 -0.000010791 -0.000049367 -0.000010431 -0.000014182 0.000111197 0.000027879 -0.000039625 -0.000065086 -0.000027239 0.000025478 0.000048644 -0.000001985 0.000017919 0.000002564 -0.000010235 -0.000015124 0.000013698 0.000012483 -0.000002831 -0.000011095 -0.000000980 0.000001131 0.000003899 0.000010943 0.000024773 -0.000007387 0.000038242 -0.000042102 -0.000028814 -0.000006035 0.000000442 -0.000006660 -0.000004200 -0.000003235 -0.000002837 0.000001817 0.000002175 -0.000000402 -0.000003861 -0.000001746 -0.000005050 0.000000573 0.000004623 -0.000001979 0.000000395 0.000007702 0.000005236 0.000000754 -0.000001994 -0.000000497 0.000001350 -0.000000917 0.000004966 0.000003301 0.000002848 -0.000000697 -0.000001515 -0.000002690 0.000000026 -0.000000897 0.000001360 0.000000374 -0.000001843 -0.000000421 -0.000004112 -0.000002836 -0.000010182 0.000000893 -0.000004351 -0.000001950 0.000000456 -0.000007821 0.000000947 -0.000000032 0.000003101 -0.000005167 0.000007673 0.000001610 0.000009033 0.000004730 -0.000000390 0.000004053 0.000010038 0.000004770 216.1479999999999 AuxInfo=1/0/N:15,13,14,17,16,12,11,6,9,8,10,4,7,5,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35OOOC3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s4;s7;s1s6;s3s5;s8s10;s8;s6;s9;s12;s2;s3;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000029737 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:15,13,14,17,16,12,11,6,9,8,10,4,7,5,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35OOOC3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s4;s7;s1s6;s3s5;s8s10;s8;s6;s9;s12;s2;s3;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15165.inp" -scrdir="/scratch/" chk=000029737-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 000029737 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 16 16 16 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 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 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 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| 0.000156 0.000046 0.112967 0.027421 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.578354e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1234.4791845443 206 480 206 63 63 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 35 35 35 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 0 216.1479999999999 AuxInfo=1/0/N:15,13,14,17,16,12,11,6,9,8,10,4,7,5,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35OOOC3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s4;s7;s1s6;s3s5;s8s10;s8;s6;s9;s12;s2;s3;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.788788 0.000000 3.136927 5.704537 0.000000 2.322570 2.469935 3.817794 0.000000 1.417802 3.763742 2.527226 1.424722 0.000000 2.320382 3.166666 4.837617 1.464657 2.317319 0.000000 3.653624 1.426184 4.279732 1.419048 2.453200 2.655529 0.000000 4.216863 2.462202 3.722715 2.450757 2.813323 3.880620 1.417910 0.000000 1.428120 4.464865 4.492650 2.285935 2.270762 1.383806 3.690247 4.665565 0.000000 2.538747 4.310259 1.400413 2.491738 1.412444 3.676940 2.884628 2.492853 3.652241 0.000000 3.760553 3.754277 2.387420 2.809924 2.399868 4.242305 2.448087 1.420446 4.620222 1.415425 0.000000 5.736548 2.912406 4.927031 3.853926 4.333976 5.203040 2.558553 1.522566 6.120566 3.870684 2.547122 0.000000 3.781026 3.199941 6.309949 2.655779 3.783265 1.507467 3.357354 4.754759 2.584023 5.084761 5.432706 5.829605 0.000000 2.462737 5.813890 5.572453 3.769839 3.655607 2.647666 5.159176 6.157810 1.493274 4.960665 6.047540 7.611438 3.321456 0.000000 6.414837 3.386557 5.689608 4.544113 5.082257 5.769216 3.307297 2.549681 6.718353 4.682678 3.458501 1.552084 6.257196 8.164507 0.000000 5.488281 1.475128 6.471228 3.290088 4.550572 3.780327 2.429802 3.311972 5.068684 5.112363 4.560650 3.574755 3.578384 6.323996 4.368121 0.000000 2.889210 6.634388 1.472171 4.411402 2.987467 5.056536 5.230510 4.964333 4.312286 2.475183 3.744749 6.286328 6.562614 5.044571 7.024960 7.359377 0.000000 4.666743 4.640694 2.543279 3.904940 3.385820 5.333123 3.441716 2.182836 5.645146 2.148263 1.095065 2.748670 6.523309 7.035940 3.591008 5.388966 4.013103 0.000000 6.228343 3.952762 4.863686 4.597801 4.812050 6.015797 3.433529 2.158373 6.800705 4.053981 2.645437 1.106291 6.772023 8.290312 2.186925 4.451494 6.298788 2.411680 0.000000 6.222769 2.654378 5.747640 4.146061 4.866395 5.360521 2.759098 2.171657 6.421542 4.608611 3.381282 1.105653 5.759430 7.892321 2.169783 2.912659 7.048445 3.679796 1.778508 0.000000 4.129178 4.270900 6.951931 3.539764 4.459836 2.170776 4.397004 5.769211 2.751824 5.831564 6.339155 6.885475 1.103866 2.966292 7.237178 4.638601 7.006893 7.431925 7.826008 6.850749 0.000000 4.405293 2.731415 6.626174 2.892162 4.163624 2.157870 3.210590 4.591054 3.363905 5.330151 5.454802 5.467575 1.103253 4.200375 5.663088 3.344603 7.048467 6.510333 6.494525 5.377311 1.791688 0.000000 4.363320 3.246331 6.761867 3.099101 4.276576 2.175673 3.593062 4.981688 3.233684 5.513016 5.757052 5.953148 1.107373 3.928847 6.555418 3.138549 7.061097 6.828275 6.864376 5.697293 1.782353 1.776105 0.000000 2.748536 6.447509 5.651330 4.334748 4.024584 3.358591 5.718941 6.611329 2.157118 5.208828 6.372304 8.070828 4.084152 1.105908 8.485882 7.133084 4.981277 7.300736 8.728577 8.469571 3.661091 4.803224 4.845444 0.000000 3.399723 5.884719 6.535970 4.197580 4.412029 2.835376 5.487299 6.645798 2.141610 5.787694 6.741566 8.021471 2.966124 1.102154 8.511687 6.304090 6.108004 7.779528 8.794779 8.190106 2.295274 3.854112 3.529863 1.789213 0.000000 2.779017 6.454943 5.708635 4.336929 4.048900 3.346315 5.727992 6.645628 2.158525 5.253557 6.419887 8.126620 4.063641 1.106163 8.836245 6.794156 5.011594 7.359511 8.716148 8.380633 3.759162 5.046735 4.444959 1.782572 1.787181 0.000000 6.277024 2.829478 6.089237 4.274862 5.046977 5.304555 3.078741 2.814190 6.360248 4.946650 3.913476 2.192849 5.583972 7.751314 1.103790 3.957127 7.308647 4.298987 3.101955 2.513226 6.520279 4.860044 5.928100 8.077940 7.976990 8.509833 0.000000 7.501804 4.178739 6.629887 5.590724 6.152352 6.799915 4.291073 3.508833 7.793510 5.689366 4.391200 2.203084 7.191123 9.242528 1.105902 4.960096 8.010188 4.353733 2.521681 2.511418 8.183505 6.542865 7.413767 9.582236 9.559383 9.906977 1.792091 0.000000 6.277810 4.077060 5.258530 4.713336 4.991481 5.963852 3.697888 2.807938 6.738759 4.431474 3.298551 2.203080 6.622354 8.151037 1.105013 5.211029 6.583375 3.280106 2.556450 3.097308 7.534807 6.068254 7.062817 8.338666 8.591914 8.839381 1.789589 1.791154 0.000000 5.071615 2.140015 6.447359 3.129693 4.358260 3.300449 2.741234 3.809660 4.509652 5.125421 4.854207 4.390412 3.029409 5.641195 5.289882 1.107712 7.148477 5.768518 5.203009 3.837145 4.030729 3.118038 2.355431 6.548780 5.570719 6.009416 4.885863 5.969862 6.034418 0.000000 5.865843 2.140066 6.359321 3.741280 4.790841 4.496830 2.716189 3.144973 5.675087 5.081898 4.345038 3.154355 4.539494 6.995226 4.212127 1.107931 7.362482 5.014743 3.836224 2.332842 5.616457 4.386354 4.078072 7.807400 7.095101 7.364554 4.068161 4.683729 5.103733 1.802882 0.000000 6.422490 2.069350 7.507819 4.205668 5.537225 4.515550 3.334937 4.199276 5.863468 6.133063 5.527266 4.208806 3.984322 7.030368 4.742634 1.101476 8.402750 6.319404 5.123738 3.421224 4.952183 3.552800 3.491115 7.832519 6.867959 7.560154 4.182115 5.177387 5.674807 1.808158 1.808521 0.000000 2.588476 6.664268 2.136132 4.356454 2.984889 4.801154 5.316261 5.227149 3.929593 2.810933 4.136175 6.598558 6.271870 4.515699 7.148539 7.527493 1.103754 4.534786 6.753029 7.385803 6.591925 6.726961 6.914011 4.250307 5.578115 4.623461 7.301001 8.182068 6.648706 7.309579 7.681713 8.515063 0.000000 3.976954 7.609879 2.048488 5.467260 4.049605 6.156243 6.190168 5.761086 5.393180 3.337726 4.434007 6.968012 7.662629 6.037275 7.687789 8.327617 1.100463 4.456498 6.835202 7.781693 8.099770 8.134407 8.151720 5.896251 7.119398 5.932656 8.075235 8.615282 7.162066 8.152250 8.250123 9.381284 1.808959 0.000000 2.654739 6.631014 2.135739 4.336459 2.981266 4.817633 5.273600 5.181058 3.987340 2.789037 4.095399 6.566538 6.292260 4.613481 7.470342 7.167555 1.104493 4.493373 6.617797 7.191447 6.703524 6.923360 6.667397 4.715434 5.673573 4.376305 7.704605 8.463000 7.172551 6.807823 7.171565 8.231225 1.800079 1.808790 0.000000 C14H18O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:15,13,14,17,16,12,11,6,9,8,10,4,7,5,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35OOOC3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s4;s7;s1s6;s3s5;s8s10;s8;s6;s9;s12;s2;s3;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5609901 0.4108604 0.2537150 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= 9591 NPrTT= 48616 LenC2= 8787 LenP2D= 28750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.30D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -768.639187904667 -768.705743453971 -0.066555549304 -768.865765523136 -0.160022069165 -768.377731063263 0.488034459872 -768.876168217603 -0.498437154339 -768.931316772529 -0.055148554927 -768.931686183270 -0.000369410741 -768.931720657507 -0.000034474236 -768.931730718840 -0.000010061333 -768.931886777846 -0.000156059006 -768.931886879699 -0.000000101853 -768.931887098349 -0.000000218650 -768.931887210663 -0.000000112313 -768.931887238068 -0.000000027405 -768.931887240202 -0.000000002135 -768.931887240235 -0.000000000033 -768.931887240264 -0.000000000028 -768.931887240 17 7.651799807378e+02 -4.262398107524e+03 1.493807055002e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 939524096 MDV= 712072172 LenX= 712072172 LenY= 712029295 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= 21321 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748226. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.01D-15 1.00D-09 XBig12= 4.46D+02 1.49D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.01D-15 1.00D-09 XBig12= 1.98D+02 2.99D+00. 105 vectors produced by pass 2 Test12= 9.01D-15 1.00D-09 XBig12= 7.11D-01 6.50D-02. 105 vectors produced by pass 3 Test12= 9.01D-15 1.00D-09 XBig12= 2.38D-04 1.21D-03. 61 vectors produced by pass 4 Test12= 9.01D-15 1.00D-09 XBig12= 1.74D-08 1.06D-05. 6 vectors produced by pass 5 Test12= 9.01D-15 1.00D-09 XBig12= 2.39D-12 1.64D-07. 2 vectors produced by pass 6 Test12= 9.01D-15 1.00D-09 XBig12= 1.23D-15 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 489 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.768 -2.002 187.985 4.116 -1.250 98.044 394.682 8.153 344.730 10.705 -8.805 157.238 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2470S Wed May 3 03:09:23 2017 -18.81522 -18.78538 -18.76878 -9.96238 -9.95725 -9.95372 -9.94371 -9.93949 -9.93873 -9.91208 -9.91031 -9.90609 -9.90490 -9.89333 -9.89293 -9.89092 -9.87208 -1.00219 -0.95834 -0.94116 -0.77441 -0.73894 -0.71020 -0.68819 -0.66498 -0.64094 -0.63382 -0.62212 -0.59518 -0.56361 -0.53332 -0.51637 -0.50051 -0.45925 -0.45080 -0.43507 -0.42768 -0.41407 -0.39733 -0.39516 -0.39251 -0.38634 -0.37745 -0.36927 -0.36347 -0.35833 -0.35800 -0.35460 -0.35160 -0.34424 -0.33388 -0.32335 -0.31389 -0.30543 -0.29688 -0.28925 -0.28508 -0.27192 -0.25509 -0.22327 -0.21403 -0.19529 -0.16738 -0.03915 -0.01396 0.02395 0.03641 0.04737 0.07417 0.07695 0.09406 0.10500 0.10922 0.11401 0.12171 0.12465 0.13186 0.13565 0.14672 0.15178 0.15577 0.16013 0.16267 0.16957 0.17478 0.17962 0.18454 0.18533 0.18887 0.19177 0.19454 0.20295 0.20719 0.21433 0.21915 0.22329 0.23857 0.24042 0.24715 0.26185 0.26687 0.27402 0.27756 0.28097 0.28787 0.29197 0.29572 0.30587 0.31363 0.31557 0.32710 0.34038 0.34243 0.35333 0.35841 0.36849 0.37900 0.38896 0.39528 0.39776 0.40750 0.41677 0.42403 0.42566 0.44032 0.44469 0.45614 0.45987 0.47856 0.48632 0.51296 0.52247 0.52754 0.54092 0.54965 0.56378 0.58850 0.59832 0.60952 0.63664 0.66161 0.68849 0.71998 0.73593 0.75641 0.79056 0.81819 0.83350 0.83802 0.86398 0.87529 0.88266 0.89141 0.89873 0.90994 0.93158 0.94685 0.96659 0.99465 1.00766 1.02635 1.03565 1.05009 1.05811 1.06735 1.07817 1.08481 1.09353 1.11026 1.11054 1.12347 1.13340 1.15189 1.16282 1.17492 1.18317 1.20237 1.21640 1.24125 1.24598 1.25311 1.29568 1.30735 1.34523 1.36951 1.42536 1.76159 1.79793 1.80845 22.29611 22.49441 22.52426 22.53151 22.57664 22.59621 22.61429 22.63419 22.63815 22.67208 22.69541 22.72771 22.78288 22.82708 41.54980 41.56448 41.58126 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 35 O O O 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 H H H H -0.283014 -0.285707 -0.267130 0.135189 0.031228 0.112747 -0.062450 0.490277 0.215400 0.203620 -0.582405 -0.528653 -0.790267 -0.783401 -0.688478 -0.513730 -0.512707 0.258372 0.206351 0.203072 0.212755 0.261103 0.220488 0.244110 0.232737 0.243737 0.246892 0.209383 0.218545 0.214840 0.215276 0.230665 0.232974 0.230269 0.227912 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 O O O C C C C C C C C C C C C C C -0.283014 -0.285707 -0.267130 0.135189 0.031228 0.112747 -0.062450 0.490277 0.215400 0.203620 -0.324033 -0.119230 -0.095920 -0.062817 -0.013658 0.147050 0.178448 0.00000 6.44925960e-01 -7.44049879e-01 -5.05266051e-01 2.16768181e+02 -2.00198423e+00 1.87984535e+02 4.11564722e+00 -1.25012218e+00 9.80438961e+01 -7.6536 -0.0006 -0.0005 -0.0002 5.3931 9.9189 22.0370 37.2830 68.1345 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8789 37.0742 68.1235 77.8452 93.7740 100.2425 113.6798 131.0410 147.6434 153.5800 169.5877 185.5571 199.1838 222.4702 233.0439 265.8223 277.0893 297.8587 315.7498 326.2498 341.0197 377.1811 426.5286 480.5794 510.7395 532.8137 562.9517 611.4896 628.8022 646.8808 671.5786 678.8764 764.6690 774.9306 787.7208 854.1686 863.4060 912.1437 926.5067 958.2762 992.4282 996.5058 1039.1421 1048.9310 1062.5647 1064.7772 1099.6749 1107.2611 1110.2136 1121.5588 1145.9547 1150.0878 1178.1018 1192.1113 1209.6730 1253.8958 1273.0759 1307.3441 1349.8707 1380.9094 1391.2291 1403.0831 1409.1738 1412.4460 1428.0237 1441.5091 1454.5270 1455.4899 1460.4352 1460.9623 1465.0218 1466.1528 1468.4058 1471.0852 1473.5772 1478.6509 1484.4253 1490.6387 1600.8725 1605.4273 1642.4104 2952.9042 2975.1021 2980.3489 2980.6153 2987.5393 2995.2548 3037.7270 3045.6657 3054.5526 3055.9726 3076.0818 3087.0143 3091.8950 3093.5569 3101.9637 3107.3329 3125.3660 3150.1997 2.8234 2.5527 3.3428 2.5397 1.5863 1.1675 3.1953 1.2801 2.5685 1.5494 2.5976 1.2624 1.5301 2.9309 1.9866 2.8723 3.3074 2.4790 4.2051 4.2625 4.6912 4.6020 4.7542 5.6407 5.5375 4.7701 4.3105 4.3016 4.2564 3.9443 6.7962 5.3086 5.1546 4.7029 1.2574 4.8260 1.5491 4.2686 4.3542 1.9384 2.4843 5.2880 1.4078 1.5078 1.7868 1.7669 4.1483 1.2452 1.2579 2.2978 1.5983 1.6085 2.6516 5.1930 1.4899 1.2837 5.7423 1.4575 4.1760 1.2472 2.1808 3.0040 1.4346 2.2601 1.3410 1.2819 1.0581 1.0457 1.0535 1.0616 1.2136 1.1012 1.0956 1.0516 1.0753 1.6268 1.1716 1.1022 10.2626 7.8427 7.2055 1.0311 1.0406 1.0355 1.0374 1.0301 1.0596 1.1033 1.1012 1.0980 1.0928 1.0997 1.1043 1.0996 1.1013 1.0967 1.1009 1.1035 1.0911 0.0008 0.0021 0.0091 0.0091 0.0082 0.0069 0.0243 0.0130 0.0330 0.0215 0.0440 0.0256 0.0358 0.0855 0.0636 0.1196 0.1496 0.1296 0.2470 0.2673 0.3214 0.3857 0.5096 0.7676 0.8511 0.7979 0.8049 0.9477 0.9916 0.9725 1.8060 1.4415 1.7758 1.6640 0.4597 2.0745 0.6804 2.0925 2.2022 1.0488 1.4416 3.0939 0.8956 0.9774 1.1886 1.1803 2.9556 0.8995 0.9135 1.7030 1.2367 1.2535 2.1683 4.3481 1.2846 1.1891 5.4834 1.4677 4.4833 1.4012 2.4869 3.4843 1.6784 2.6565 1.6112 1.5695 1.3189 1.3052 1.3238 1.3350 1.5347 1.3947 1.3919 1.3408 1.3757 2.0957 1.5211 1.4430 15.4960 11.9095 11.4519 5.2972 5.4268 5.4193 5.4300 5.4170 5.6011 5.9986 6.0182 6.0360 6.0132 6.1308 6.2005 6.1933 6.2099 6.2177 6.2627 6.3509 6.3794 6.0381 0.3427 3.0021 1.4328 2.2045 1.0513 1.0098 0.5505 1.7790 2.3597 1.4795 0.6448 1.7422 3.0997 4.2424 1.1011 2.2689 3.0080 1.4003 2.1710 1.7035 4.0998 4.8988 0.3469 2.2411 2.3321 1.2293 8.6605 1.6168 0.7821 1.5870 3.5955 0.7268 4.6152 5.5032 16.1153 24.3858 8.2381 47.0346 15.1342 12.9660 100.4197 6.1955 1.2533 7.3397 11.8986 50.9326 0.5727 0.4491 45.7183 2.0717 1.4911 83.0173 65.8930 12.0654 27.1207 30.4608 1.0446 70.1138 14.7280 4.6183 58.1260 15.7030 11.9126 1.2911 6.2829 7.9721 10.1536 12.1152 20.1897 84.5697 4.7149 12.4598 2.3400 21.6842 53.3643 8.2921 12.2767 3.1835 69.7097 19.1060 66.2534 40.5834 68.0898 18.2272 59.0328 39.5371 57.2767 8.5656 12.0844 27.7912 60.3793 38.7727 15.1110 30.2107 15.0409 33.0681 30.3971 4.2643 8 8 8 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 1 1 1 1 0.00 0.00 0.08 0.00 0.00 -0.05 0.01 0.01 0.13 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.02 0.00 0.00 0.05 0.00 0.01 0.06 0.00 0.01 0.05 0.00 0.01 0.02 -0.01 0.00 -0.04 -0.01 0.00 0.08 -0.01 -0.06 0.01 0.02 0.03 -0.07 0.00 -0.03 -0.32 0.00 0.01 0.07 0.00 0.03 0.06 0.01 0.03 -0.02 -0.02 -0.01 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