Gaussian 09 GINC-KIMIK2072 CBGUSER 000050941 EM64L-G09RevD.01 16-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 160.12779999999998 0 1 AuxInfo=1/0/N:13,11,12,6,10,5,8,3,4,7,9,2,1/E:(2,3)/CRV:7.3,11.3/rA:37OCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s1s4;s5;s8;s1;s9;s9;s10;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1701.inp" -scrdir="/scratch/" chk=000050941.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 000050941 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 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 10 3 4 6 14 5 15 16 7 17 18 8 19 20 21 22 23 24 25 9 26 11 12 13 27 28 29 30 31 32 33 34 35 36 37 1.4223 1.4208 1.5466 1.5402 1.5339 1.097 1.5357 1.0979 1.0983 1.5251 1.0978 1.0957 1.5032 1.0952 1.0958 1.0951 1.0956 1.094 1.0961 1.0946 1.3467 1.0894 1.5022 1.5062 1.5138 1.0958 1.0958 1.0949 1.0946 1.0946 1.096 1.0921 1.0949 1.0936 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 7 3 3 3 4 4 6 2 2 2 5 5 15 2 2 2 7 7 17 3 3 3 8 8 19 2 2 2 21 21 22 1 1 1 4 4 24 5 5 9 8 8 11 1 1 1 13 13 27 9 9 9 29 29 30 9 9 9 32 32 33 10 10 10 35 35 36 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 4 6 14 6 14 14 5 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 21 22 23 22 23 23 4 24 25 24 25 25 9 26 26 11 12 12 13 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 111.4941 111.5905 108.8314 108.7806 111.4669 108.6932 107.3534 115.6651 109.139 108.8898 108.0531 108.5021 106.18 113.8794 110.1422 110.542 109.2187 107.225 105.4558 112.7451 109.0642 110.537 111.3295 108.5716 104.2642 111.278 110.7648 111.4864 107.9561 108.3145 106.8612 108.6731 109.6764 108.6232 110.0338 110.751 109.0602 128.3972 114.4897 117.1123 125.5889 120.2449 114.1659 109.0116 109.8136 109.7781 109.6254 109.658 108.9427 111.5042 110.4086 110.4932 107.8073 107.7907 108.731 109.8353 114.458 109.9865 105.9993 108.0297 108.2847 110.9552 110.616 110.6212 108.8198 108.8267 106.8875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 7 4 4 4 6 6 6 14 14 14 3 3 3 6 6 6 14 14 14 3 3 3 4 4 4 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 19 19 20 20 5 5 26 26 8 8 8 12 12 12 8 8 8 11 11 11 1 1 1 27 27 27 28 28 28 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 4 24 25 13 27 28 5 15 16 5 15 16 5 15 16 7 17 18 7 17 18 7 17 18 21 22 23 21 22 23 21 22 23 8 19 20 8 19 20 8 19 20 1 24 25 1 24 25 1 24 25 9 26 9 26 9 26 11 12 11 12 29 30 31 29 30 31 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 179.9992 -59.6773 59.4321 179.9996 -59.8852 59.866 58.7291 -63.3234 -178.8227 -177.8492 60.0984 -55.4009 -61.1809 176.7666 61.2674 -176.8956 60.0238 -56.1166 61.191 -61.8897 -178.03 -56.9342 179.9852 63.8449 -68.0455 52.0529 170.9098 55.4501 175.5485 -65.5946 174.3773 -65.5243 53.3326 57.4311 -178.363 -64.2934 -179.9394 -55.7336 58.336 -65.2227 58.9832 173.0528 178.8523 58.7504 -61.9044 -57.5648 -177.6667 61.6785 56.2357 -63.8662 175.479 95.5599 -84.1052 -27.3905 152.9444 -141.6102 38.7246 179.9964 0.2022 -0.3459 179.8599 -0.9105 -120.7324 118.9468 178.8946 59.0728 -61.248 -133.816 -14.7403 107.4129 46.3675 165.4431 -72.4037 -179.9898 -59.1163 59.1244 59.779 -179.3475 -61.1068 -59.7822 61.0913 179.332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 222 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 37 37 37 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= 8001 NPrTT= 39126 LenC2= 7195 LenP2D= 23142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.97D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00135 0.00242 0.00277 0.00307 0.00328 0.00353 0.00584 0.00704 0.01298 0.01382 0.01422 0.01572 0.02876 0.03239 0.03385 0.03464 0.03983 0.04675 0.04758 0.04811 0.04976 0.05373 0.05398 0.05436 0.05449 0.05543 0.05732 0.05755 0.05824 0.05829 0.06914 0.07068 0.07243 0.07315 0.08597 0.08900 0.09576 0.11220 0.11275 0.12387 0.12605 0.12996 0.13598 0.13630 0.15908 0.15957 0.15993 0.15999 0.16000 0.16001 0.16002 0.16005 0.16018 0.16047 0.16094 0.16184 0.16246 0.16950 0.17717 0.21644 0.21883 0.21962 0.22273 0.22797 0.22996 0.24638 0.24828 0.27501 0.28522 0.28916 0.29251 0.29585 0.30178 0.31068 0.31769 0.32252 0.32345 0.33853 0.33900 0.33923 0.33948 0.34016 0.34124 0.34127 0.34149 0.34157 0.34176 0.34215 0.34230 0.34237 0.34247 0.34255 0.34270 0.34290 0.34307 0.34307 0.34379 0.34499 0.34723 0.34770 0.37440 0.38495 0.42291 0.58260 RFO step: Lambda=-4.50490158D-08. 1 2 3 0.00176136 0.00000164 0.00000000 0.00000126 0.00000003 0.00000003 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 A64 A65 A66 A67 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 2.77626 2.77554 2.93759 2.93239 2.92748 2.09965 2.94515 2.09945 2.09579 2.89628 2.09505 2.09053 2.86661 2.08986 2.09500 2.09332 2.09033 2.08851 2.10794 2.10228 2.58045 2.08155 2.87561 2.87075 2.88890 2.10514 2.10521 2.08628 2.09516 2.09506 2.09476 2.08234 2.09460 2.08897 2.08561 2.08573 1.96427 1.94576 1.90956 1.88063 1.95499 1.88734 1.88286 2.02666 1.89457 1.88826 1.89531 1.88946 1.86309 1.99093 1.91472 1.92046 1.90103 1.86963 1.86229 1.98720 1.88643 1.90275 1.93088 1.90191 1.84951 1.93184 1.93213 1.95836 1.87967 1.88212 1.87677 1.87328 1.91841 1.91236 1.93012 1.94653 1.88334 2.23205 2.01029 2.04084 2.10898 2.17578 1.99843 1.87808 1.91628 1.91739 1.93650 1.93609 1.87979 1.95119 1.93876 1.93922 1.88549 1.88672 1.85887 1.92949 1.97414 1.93056 1.88212 1.85847 1.88452 1.93049 1.92637 1.92635 1.89591 1.89562 1.88811 3.10267 -1.08049 0.98629 -3.14042 -1.03100 1.03320 1.02153 -1.11865 -3.13416 -3.08952 1.05349 -0.96202 -1.04680 3.09620 1.08070 -3.12444 1.02079 -1.02297 1.01235 -1.12561 3.11382 -1.06013 3.08510 1.04134 -1.16723 0.91573 3.01254 0.99951 3.08248 -1.10391 3.07464 -1.12558 0.97122 0.99563 -3.13473 -1.13193 3.13543 -0.99494 1.00787 -1.13123 1.02159 3.02439 2.98662 0.89404 -1.20181 -1.15113 3.03947 0.94362 0.85696 -1.23563 2.95170 1.84633 -1.29113 -0.28211 2.86361 -2.30882 0.83690 -3.13846 0.00372 -0.00106 3.14113 0.00804 -2.09960 2.11758 -3.13409 1.04146 -1.02455 -2.09915 0.01343 2.12989 1.04300 -3.12760 -1.01114 3.14149 -1.04305 1.04321 1.04482 -3.13972 -1.05345 -1.04391 1.05474 3.14100 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00005 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00002 0.00003 0.00001 -0.00001 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 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00003 -0.00003 -0.00001 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 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-0.00012 -0.00006 -0.00005 -0.00018 -0.00012 0.00004 -0.00009 -0.00003 0.00032 0.00035 0.00031 0.00039 0.00042 0.00038 0.00032 0.00035 0.00031 -0.00004 0.00001 -0.00002 -0.00007 -0.00002 -0.00006 -0.00006 -0.00001 -0.00005 -0.00111 -0.00104 -0.00123 -0.00105 -0.00098 -0.00117 -0.00109 -0.00103 -0.00121 -0.00009 0.00001 -0.00017 -0.00008 -0.00008 0.00002 0.00016 0.00015 0.00006 0.00006 -0.00108 -0.00108 -0.00116 -0.00108 -0.00108 -0.00115 -0.00186 -0.00194 -0.00186 -0.00186 -0.00194 -0.00187 0.00001 0.00006 -0.00001 0.00014 0.00019 0.00012 -0.00012 -0.00008 -0.00015 -0.00013 -0.00012 0.00000 -0.00008 0.00006 0.00002 -0.00005 0.00003 0.00000 0.00003 0.00001 0.00002 0.00000 0.00000 0.00004 0.00001 0.00001 0.00001 0.00003 0.00003 -0.00001 0.00004 -0.00003 0.00012 0.00002 0.00004 0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00005 0.00004 0.00012 -0.00015 -0.00003 -0.00002 0.00012 0.00000 -0.00005 -0.00003 0.00000 -0.00005 -0.00018 -0.00004 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-0.00001 -0.00009 -0.00016 -0.00026 -0.00014 -0.00014 -0.00025 -0.00010 -0.00021 -0.00027 -0.00015 -0.00030 -0.00036 -0.00024 -0.00029 -0.00034 -0.00022 -0.00007 -0.00016 -0.00015 -0.00010 -0.00019 -0.00018 0.00012 0.00003 0.00004 0.00050 0.00053 0.00049 0.00056 0.00058 0.00054 0.00035 0.00038 0.00034 -0.00010 0.00000 -0.00007 -0.00007 0.00003 -0.00004 -0.00014 -0.00004 -0.00011 -0.00115 -0.00112 -0.00118 -0.00119 -0.00116 -0.00123 -0.00115 -0.00112 -0.00118 0.00175 0.00164 0.00165 0.00154 0.00175 0.00163 0.00008 0.00016 0.00020 0.00027 -0.00159 -0.00162 -0.00172 -0.00165 -0.00169 -0.00178 -0.00222 -0.00229 -0.00227 -0.00215 -0.00222 -0.00220 0.00011 0.00015 0.00010 0.00021 0.00026 0.00021 0.00004 0.00009 0.00004 2.77636 2.77568 2.93756 2.93232 2.92753 2.09965 2.94508 2.09947 2.09579 2.89630 2.09506 2.09057 2.86658 2.08987 2.09504 2.09332 2.09034 2.08853 2.10792 2.10227 2.58041 2.08161 2.87556 2.87088 2.88890 2.10510 2.10517 2.08632 2.09512 2.09504 2.09479 2.08236 2.09460 2.08897 2.08563 2.08575 1.96414 1.94586 1.90962 1.88077 1.95484 1.88729 1.88278 2.02676 1.89454 1.88823 1.89532 1.88948 1.86302 1.99070 1.91469 1.92058 1.90125 1.86962 1.86224 1.98719 1.88648 1.90277 1.93093 1.90188 1.84942 1.93189 1.93214 1.95829 1.87966 1.88214 1.87677 1.87333 1.91842 1.91231 1.93002 1.94651 1.88345 2.23229 2.01010 2.04079 2.10918 2.17573 1.99827 1.87805 1.91623 1.91736 1.93644 1.93608 1.87995 1.95123 1.93874 1.93909 1.88550 1.88667 1.85902 1.92951 1.97421 1.93059 1.88202 1.85848 1.88447 1.93048 1.92643 1.92639 1.89592 1.89561 1.88802 3.10251 -1.08074 0.98615 -3.14056 -1.03125 1.03310 1.02132 -1.11892 -3.13431 -3.08982 1.05313 -0.96226 -1.04709 3.09586 1.08047 -3.12450 1.02063 -1.02312 1.01225 -1.12580 3.11364 -1.06001 3.08513 1.04138 -1.16673 0.91626 3.01303 1.00007 3.08306 -1.10336 3.07499 -1.12520 0.97156 0.99553 -3.13473 -1.13200 3.13536 -0.99491 1.00782 -1.13137 1.02155 3.02428 2.98548 0.89292 -1.20299 -1.15232 3.03831 0.94239 0.85581 -1.23675 2.95052 1.84809 -1.28949 -0.28046 2.86515 -2.30707 0.83854 -3.13838 0.00388 -0.00087 3.14139 0.00645 -2.10122 2.11586 -3.13575 1.03977 -1.02634 -2.10137 0.01115 2.12762 1.04085 -3.12982 -1.01334 3.14159 -1.04290 1.04332 1.04503 -3.13946 -1.05325 -1.04387 1.05483 3.14104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000010 0.008848 0.001761 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.334780e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 10 3 4 6 14 5 15 16 7 17 18 8 19 20 21 22 23 24 25 9 26 11 12 13 27 28 29 30 31 32 33 34 35 36 37 1.4691 1.4688 1.5545 1.5518 1.5492 1.1111 1.5585 1.111 1.109 1.5326 1.1087 1.1063 1.5169 1.1059 1.1086 1.1077 1.1062 1.1052 1.1155 1.1125 1.3655 1.1015 1.5217 1.5191 1.5287 1.114 1.114 1.104 1.1087 1.1087 1.1085 1.1019 1.1084 1.1054 1.1037 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 7 3 3 3 4 4 6 2 2 2 5 5 15 2 2 2 7 7 17 3 3 3 8 8 19 2 2 2 21 21 22 1 1 1 4 4 24 5 5 9 8 8 11 1 1 1 13 13 27 9 9 9 29 29 30 9 9 9 32 32 33 10 10 10 35 35 36 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 4 6 14 6 14 14 5 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 21 22 23 22 23 23 4 24 25 24 25 25 9 26 26 11 12 12 13 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 112.5444 111.484 109.4097 107.7524 112.0127 108.1367 107.8797 116.1192 108.5511 108.1895 108.5933 108.258 106.7472 114.0717 109.7054 110.0343 108.9209 107.1219 106.7014 113.8579 108.0846 109.0195 110.6311 108.9713 105.9691 110.6861 110.703 112.2057 107.6971 107.8375 107.531 107.3311 109.9171 109.5703 110.5879 111.5278 107.9073 127.8873 115.1811 116.9313 120.8356 124.6629 114.5015 107.6062 109.7947 109.8584 110.953 110.9296 107.704 111.7952 111.0826 111.109 108.0304 108.1012 106.5055 110.5518 113.1097 110.6129 107.8374 106.4822 107.9749 110.6091 110.373 110.3716 108.6277 108.6111 108.1808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 7 4 4 4 6 6 6 14 14 14 3 3 3 6 6 6 14 14 14 3 3 3 4 4 4 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 19 19 20 20 5 5 26 26 8 8 8 12 12 12 8 8 8 11 11 11 1 1 1 27 27 27 28 28 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 7 7 7 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 4 24 25 13 27 28 5 15 16 5 15 16 5 15 16 7 17 18 7 17 18 7 17 18 21 22 23 21 22 23 21 22 23 8 19 20 8 19 20 8 19 20 1 24 25 1 24 25 1 24 25 9 26 9 26 9 26 11 12 11 12 29 30 31 29 30 31 32 33 34 32 33 34 35 36 37 35 36 37 35 36 177.7697 -61.9073 56.5105 -179.9326 -59.0719 59.1978 58.5294 -64.0941 -179.5741 -177.0162 60.3603 -55.1197 -59.9772 177.3993 61.9193 -179.0171 58.4869 -58.6118 58.0034 -64.4926 178.4088 -60.7408 176.7632 59.6646 -66.8773 52.4676 172.6057 57.2679 176.6128 -63.2491 176.164 -64.4911 55.647 57.0456 -179.6071 -64.8549 179.6469 -57.0057 57.7464 -64.8147 58.5327 173.2848 171.121 51.2249 -68.8587 -65.9549 174.149 54.0654 49.0999 -70.7962 169.1202 105.7872 -73.9762 -16.1637 164.0729 -132.2856 47.951 -179.8208 0.2134 -0.0609 179.9732 0.4607 -120.2981 121.3282 -179.5702 59.671 -58.7027 -120.2726 0.7696 122.0337 59.7597 -179.1981 -57.9341 179.9939 -59.7624 59.7717 59.8636 -179.8926 -60.3585 -59.8118 60.4319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:13,11,12,6,10,5,8,3,4,7,9,2,1/E:(2,3)/CRV:7.3,11.3/rA:37OCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s1s4;s5;s8;s1;s9;s9;s10;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.791423 0.000000 4.946209 1.546582 0.000000 2.395410 1.540250 2.552917 0.000000 5.278015 2.609124 1.535676 3.103043 0.000000 4.366511 1.533892 2.505237 2.540557 3.920032 0.000000 1.422349 2.569062 3.931004 1.525087 4.507942 3.075172 0.000000 5.607695 3.090361 2.530440 3.673609 1.503246 4.474724 4.772288 0.000000 6.873042 4.134091 3.466151 4.939006 2.566700 5.341097 5.964228 1.346661 0.000000 1.420808 4.916252 6.215415 3.683215 6.599634 5.275884 2.350042 6.775674 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2.635689 2.186773 7.742081 1.104014 3.515338 8.597935 4.172996 6.018997 5.003764 6.463864 4.942020 4.694778 4.606334 7.164480 6.302852 6.599464 5.546484 7.032615 2.311446 8.479300 7.329472 0.000000 8.204112 6.201365 5.722000 6.765259 4.622172 7.476433 7.608617 3.245853 2.181424 9.264864 1.108711 2.835854 10.019696 5.514119 6.664779 5.649346 7.542288 6.090158 4.769472 5.123506 8.266916 7.395991 7.977957 7.146031 8.504945 3.439357 10.026501 8.947863 1.790480 0.000000 8.137463 5.623635 5.283285 6.514623 4.625748 6.642722 7.268404 3.251870 2.181718 9.135863 1.108660 2.828912 10.119744 4.804649 6.319864 4.942715 7.367138 6.100102 4.874958 5.391182 7.543113 6.369003 7.077715 6.700452 8.011188 3.448705 9.753966 8.746967 1.791241 1.776741 0.000000 8.737598 5.533742 4.535056 6.624138 3.916440 6.410167 7.784757 3.274585 2.172293 9.975497 2.827605 1.108498 10.972885 5.153357 5.291130 3.944027 7.158672 6.340346 3.574093 4.889478 7.046217 5.958600 7.184136 7.553973 8.395980 4.160361 10.468352 9.855831 3.835512 3.201702 2.647256 0.000000 7.986684 4.931583 3.624661 5.812099 2.755439 5.936329 7.173418 2.730506 2.199106 9.348101 3.524404 1.101929 10.225855 4.875666 4.139674 3.306322 6.128720 5.472441 2.046774 3.617354 6.348861 5.676210 6.857083 7.186600 7.801779 3.819982 9.841092 9.417699 4.368837 3.847587 3.849261 1.786432 0.000000 8.826125 6.143303 5.063528 6.897213 3.936637 7.293308 8.128381 3.284570 2.173002 10.119215 2.814629 1.108413 10.906982 5.839535 5.725530 4.819753 7.367813 6.356708 3.453009 4.619543 7.841607 7.065198 8.094333 7.973533 8.893998 4.167740 10.749064 10.057267 3.830215 2.640661 3.168612 1.776103 1.787924 0.000000 3.392201 7.158108 8.368430 5.807254 8.583444 7.569524 4.603900 8.730080 9.962259 2.179155 10.261936 11.283857 1.105436 7.274997 8.515575 9.282206 5.962338 5.817029 9.578735 7.896849 7.645622 8.621255 7.042841 4.828357 4.781686 7.862598 2.537093 2.536427 9.408846 10.889573 10.946350 11.927677 11.251980 11.901297 0.000000 2.669824 6.363540 7.389069 4.938043 7.328730 7.114249 4.051159 7.413634 8.620467 2.174819 8.922747 9.938487 1.103655 6.443196 7.599269 8.362077 5.166571 4.643739 8.292308 6.556564 7.262452 8.153509 6.796927 4.278084 4.618740 6.551847 3.106059 2.535938 8.097043 9.450069 9.710151 10.669970 9.932242 10.458823 1.794279 0.000000 2.669906 6.405972 7.414922 4.916945 7.604429 6.885961 4.050512 8.013910 9.323762 2.174850 9.862187 10.514154 1.103719 6.756960 7.381967 8.416264 4.795835 4.913536 8.504728 6.807636 6.772710 7.984555 6.579578 4.647860 4.266046 7.300364 2.535810 3.105930 9.145476 10.471886 10.621583 11.235731 10.333205 11.122683 1.794144 1.787849 0.000000 1.1336155 0.2537090 0.2260068 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= 174 174 174 174 174 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 8001 NPrTT= 39126 LenC2= 7150 LenP2D= 22935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.04D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -545.720650082236 -545.845339698495 -0.124689616259 -546.094105361473 -0.248765662978 -546.094884763742 -0.000779402269 -546.101387123185 -0.006502359442 -546.101723767706 -0.000336644521 -546.101744191425 -0.000020423719 -546.101746526009 -0.000002334585 -546.101650548053 0.000095977957 -546.101650762541 -0.000000214488 -546.101650756773 0.000000005767 -546.101650778645 -0.000000021872 -546.101650780719 -0.000000002074 -546.101650780823 -0.000000000105 -546.101650780818 0.000000000005 -546.101650781 15 5.438877973167e+02 -2.888404555841e+03 9.888109342518e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889738. IVT= 115812 IEndB= 115812 NGot= 402653184 MDV= 275631027 LenX= 275631027 LenY= 275598902 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18175838e-01 9.56296907e-02 -5.79542610e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 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 1 1 1 1 1 1 0.002728918 -0.005453847 0.027719609 -0.000313346 0.004965640 0.005465430 -0.003438930 -0.000802793 0.000228657 0.000297566 -0.002475084 -0.000900347 0.003970254 -0.002697255 0.001771476 0.000222479 -0.000530036 -0.003709836 0.014709203 0.009946216 0.001695590 -0.013166236 -0.009761713 -0.001019756 0.010898204 0.012148082 0.004580421 -0.015869123 -0.007288358 -0.000720763 -0.010591879 -0.001923990 0.001614375 0.004551599 0.002490574 -0.003475506 -0.000434652 -0.001413016 0.005854939 0.004105979 -0.006425909 -0.004466380 -0.004166498 0.006343217 0.004569935 0.004575714 0.002298846 -0.004730370 -0.002856854 0.005805681 0.003543880 0.002894131 -0.006390775 0.002280115 0.006650608 0.003018109 0.002554823 -0.007187919 -0.002230439 0.003353915 -0.003145799 0.004698139 0.004988380 0.005562260 0.003538227 -0.002355691 -0.005789025 0.000256740 -0.004964472 0.004715683 -0.005633474 -0.010895945 -0.002424163 0.009577774 -0.008199969 -0.006447865 -0.005780439 -0.003153710 -0.004616004 0.008717861 -0.008341480 0.002222786 -0.006162382 -0.011115492 -0.004874829 -0.004463465 -0.001716360 0.007424779 -0.004425760 0.001053229 0.005156239 0.001649136 -0.006596597 0.006866678 0.000485291 -0.005343100 -0.003890887 0.003492428 0.004605570 0.007730551 -0.002523111 0.004457822 -0.005887660 -0.002060768 -0.003635259 0.002317272 -0.005624527 0.001520454 -0.002499235 0.004635180 0.003482413 0.027719609 0.006146394 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -546.110907382932 -546.110934161836 -0.000026778904 -546.110903736554 0.000030425282 -546.110902416649 0.000001319905 -546.110904225819 -0.000001809170 -546.110904223921 0.000000001898 -546.110904241679 -0.000000017758 -546.110904242260 -0.000000000582 -546.110904242270 -0.000000000010 -546.110904242280 -0.000000000010 -546.110904242 10 5.430776142127e+02 -2.863028846903e+03 9.766756055269e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889738. IVT= 115812 IEndB= 115812 NGot= 402653184 MDV= 275631027 LenX= 275631027 LenY= 275598902 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.748300 -9.934885 -9.930619 -9.900652 -9.895243 -9.886236 -9.884534 -9.883094 -9.882266 -9.881764 -9.881477 -9.879938 -9.877136 -0.917432 -0.737652 -0.721130 -0.686899 -0.665025 -0.632771 -0.616643 -0.599269 -0.561314 -0.539180 -0.530258 -0.490662 -0.449337 -0.429873 -0.421276 -0.411443 -0.404078 -0.388534 -0.378471 -0.376262 -0.365725 -0.361893 -0.346864 -0.339168 -0.332435 -0.329912 -0.320280 -0.317267 -0.313090 -0.306731 -0.299686 -0.294330 -0.283725 -0.272672 -0.267078 -0.260775 -0.251690 -0.193149 -0.192785 -0.001143 0.065324 0.083913 0.086877 0.100644 0.104727 0.109116 0.112431 0.121644 0.123912 0.125632 0.133974 0.141308 0.144226 0.150692 0.155101 0.158777 0.165757 0.168904 0.172370 0.175635 0.183042 0.186940 0.193570 0.194143 0.197776 0.201917 0.207502 0.209731 0.215767 0.219861 0.230739 0.233312 0.236196 0.256474 0.257715 0.262002 0.275983 0.281381 0.284325 0.286667 0.292485 0.300708 0.306324 0.320362 0.331824 0.337255 0.347961 0.353540 0.361834 0.366624 0.369112 0.378466 0.390060 0.400353 0.413936 0.420133 0.428940 0.452781 0.470987 0.479798 0.490449 0.493639 0.506155 0.513922 0.525849 0.533744 0.550205 0.585816 0.607717 0.619221 0.691824 0.718098 0.752295 0.815780 0.852373 0.863622 0.875471 0.876824 0.911722 0.919170 0.940656 0.954983 0.967658 0.990747 1.003192 1.018146 1.025182 1.040428 1.058501 1.063686 1.081594 1.084288 1.088819 1.093503 1.108325 1.118794 1.130401 1.144669 1.157429 1.176229 1.192808 1.203462 1.218223 1.247105 1.270800 1.290816 1.317631 1.325212 1.372999 1.394518 1.481417 1.766010 22.409077 22.484721 22.525519 22.581361 22.609240 22.625468 22.633786 22.657000 22.675116 22.678552 22.695749 22.762151 41.551450 29.118043 15.960095 15.959208 15.958063 15.959717 15.957626 15.958109 15.956285 15.956200 15.956557 15.956693 15.956714 15.956906 2.469283 1.351592 1.421564 1.448671 1.429982 1.502210 1.351195 1.436274 1.487291 1.462111 1.416153 1.229314 1.258890 1.275508 1.122429 0.963408 1.024507 1.008747 1.069380 0.925860 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0.01686 0.07204 -0.13266 -0.03539 0.03670 -0.39005 0.10439 0.34942 0.13941 0.02800 0.16594 0.00990 0.15563 -0.04634 0.11972 -0.05144 0.13252 0.05276 -0.04224 -0.05609 0.15275 0.12317 -0.53004 0.45560 -0.43020 -0.20757 0.10019 0.14924 -0.21319 0.36696 0.04094 0.03648 -0.02749 0.30373 0.04693 0.03352 -0.00959 0.16622 -0.14372 -0.99501 -0.19135 -0.08841 -0.58595 -0.22682 0.30902 -0.43891 0.37531 0.93295 -0.07234 0.43840 0.21846 0.16595 -0.43394 -0.60360 1.52229 0.82634 0.18832 0.90682 0.52062 0.12142 -0.03051 0.05478 0.29110 0.02188 -0.17625 0.04072 -0.29300 0.12296 -0.00050 -0.04262 -0.10319 0.00151 -0.06400 -0.04644 0.07291 0.08958 -0.00834 -0.05813 -0.06830 0.03865 -0.02579 -0.09676 0.07694 -0.00796 0.01708 0.02547 0.01227 -0.00268 0.00150 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13241 0.85935 0.94494 0.92069 1.02417 1.24023 1.14072 0.22105 0.39666 0.39461 1.17435 0.81417 0.72291 0.55494 0.85733 0.87119 0.87679 0.03858 0.02497 0.08245 1.17435 0.81417 0.72548 0.63545 0.88189 0.86779 0.88893 0.14025 0.13418 0.13187 1.17428 0.81417 0.72453 0.63107 0.86340 0.92185 0.88207 0.07338 0.21162 0.13449 1.17427 0.81420 0.72181 0.66745 0.91550 0.86777 0.88661 0.18212 0.09136 0.16467 1.17426 0.81430 0.72372 0.71076 0.91422 0.87921 0.90799 0.22648 0.16616 0.22806 1.17443 0.81417 0.74385 0.61440 0.84443 0.87188 0.86144 0.07251 0.15816 0.13241 1.17444 0.81407 0.74923 0.49874 0.91711 0.84549 0.82116 0.08697 0.19112 0.20175 1.17449 0.81409 0.75579 0.38004 0.90765 0.82517 0.80608 -0.10324 0.00331 0.06846 1.17444 0.81424 0.74668 0.58751 0.76940 0.92545 0.88018 0.04716 0.14057 0.11893 1.17424 0.81431 0.72582 0.72275 0.92712 0.89236 0.89840 0.25875 0.18031 0.19199 1.17421 0.81430 0.72372 0.72809 0.89394 0.91407 0.91589 0.20194 0.21104 0.21717 1.17423 0.81435 0.72705 0.67769 0.90366 0.91060 0.90008 0.18763 0.20497 0.17851 0.51717 0.26815 0.51354 0.29202 0.51392 0.28642 0.51222 0.27929 0.51384 0.25950 0.51524 0.28493 0.51331 0.27335 0.50993 0.28193 0.51102 0.27633 0.51321 0.27116 0.51473 0.30275 0.51695 0.28678 0.51731 0.26571 0.51522 0.30158 0.51531 0.30295 0.51167 0.26120 0.50775 0.27658 0.50807 0.27819 0.50769 0.27361 0.51306 0.25786 0.50773 0.27400 0.50868 0.29143 0.50890 0.26356 0.50890 0.26340 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 36 37 O 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 H H H H H H -0.274835 -0.017665 -0.394335 -0.430845 -0.485760 -0.745159 -0.287676 -0.300078 0.368165 -0.204553 -0.786052 -0.794385 -0.678776 0.214673 0.194438 0.199656 0.208490 0.226663 0.199832 0.213342 0.208136 0.212646 0.215634 0.182521 0.196271 0.216983 0.183200 0.181738 0.227127 0.215676 0.213738 0.218702 0.229081 0.218272 0.199895 0.227540 0.227700 0.00000 5.48201820e-02 1.69922932e-01 -5.57898880e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1393 0.4319 -1.4180 1.4889 -75.3949 -83.3932 -84.1817 -0.0160 4.2072 2.2918 5.5950 -2.4032 -3.1918 -0.0160 4.2072 2.2918 -14.2609 -7.5783 7.1368 -1.7793 -10.8271 -15.6257 0.4006 -0.0402 2.3559 -0.8426 -4987.2315 -1121.3855 -413.5689 9.5567 27.7870 -5.2081 24.9112 -24.1882 22.4531 -1051.5525 -956.1352 -255.4340 15.5790 -8.9439 2.8588 0 -546.1109042 2.646E-9 1.907E-5 4.1597546,-1.7867541,-2.3730006,-0.0118786,3.1279262,1.7038996 C01 [X(C12H24O1)] 0.0548202 0.1699229 -0.5578989 @ 0.000004585 -0.000005787 -0.000015685 0.000016407 -0.000018953 0.000016106 -0.000005394 -0.000036194 -0.000003675 0.000007244 0.000022344 -0.000007877 -0.000022264 0.000022247 -0.000030041 -0.000022465 0.000012441 0.000000911 -0.000025172 -0.000023642 -0.000010132 0.000071205 0.000049708 0.000023375 -0.000085348 -0.000060250 -0.000045711 0.000020170 0.000006798 -0.000007459 0.000048939 0.000012109 0.000023486 0.000033171 -0.000008874 0.000029257 -0.000002101 -0.000005002 -0.000011643 -0.000007348 -0.000004640 -0.000009026 -0.000005695 0.000016825 -0.000002070 -0.000003980 0.000007801 -0.000006776 0.000011112 0.000007814 0.000004972 -0.000003784 -0.000011897 0.000017081 0.000004424 0.000012287 0.000006585 -0.000002689 -0.000002995 0.000011718 -0.000003241 0.000001344 -0.000008840 -0.000000320 -0.000000157 -0.000011140 -0.000008930 -0.000011228 -0.000011273 0.000018414 -0.000005643 -0.000001411 -0.000004251 0.000001079 -0.000000388 -0.000021966 -0.000006717 -0.000001861 -0.000007610 -0.000005797 0.000008668 -0.000001367 -0.000015186 0.000003434 -0.000004257 -0.000011153 0.000000908 -0.000000457 0.000015808 0.000005881 -0.000015303 0.000013453 -0.000001471 0.000008019 0.000017660 -0.000007459 0.000000818 0.000023719 0.000000107 -0.000000123 0.000015029 0.000008642 0.000003803 -0.000006533 0.000000536 0.000006891 -0.000012231 0.000017719 -0.000001137 -0.000005586 0.000014553 160.12779999999998 AuxInfo=1/0/N:13,11,12,6,10,5,8,3,4,7,9,2,1/E:(2,3)/CRV:7.3,11.3/rA:37OCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s1s4;s5;s8;s1;s9;s9;s10;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000050941 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:13,11,12,6,10,5,8,3,4,7,9,2,1/E:(2,3)/CRV:7.3,11.3/rA:37OCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s1s4;s5;s8;s1;s9;s9;s10;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12259.inp" -scrdir="/scratch/" chk=000050941-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000050941 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 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000137 0.000041 0.082592 0.025719 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.437373e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 797.1647143484 178 408 178 52 52 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 37 37 37 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 0 0 160.12779999999998 AuxInfo=1/0/N:13,11,12,6,10,5,8,3,4,7,9,2,1/E:(2,3)/CRV:7.3,11.3/rA:37OCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s1s4;s5;s8;s1;s9;s9;s10;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.831090 0.000000 4.977378 1.554506 0.000000 2.418444 1.551753 2.567358 0.000000 5.281568 2.641700 1.558507 3.134255 0.000000 4.464422 1.549155 2.533169 2.570961 3.971040 0.000000 1.469134 2.587866 3.954745 1.532646 4.562286 3.081406 0.000000 5.593383 3.150444 2.577312 3.720612 1.516944 4.549336 4.857423 0.000000 6.901182 4.301513 3.597827 5.050101 2.590346 5.548498 6.128920 1.365514 0.000000 1.468753 5.021700 6.311548 3.760482 6.683837 5.412161 2.443395 6.864750 8.119831 0.000000 7.468067 5.243715 4.870295 5.928012 3.967044 6.455038 6.741266 2.512053 1.521710 8.521795 0.000000 8.113111 5.170965 4.097818 6.062706 3.161523 6.245025 7.295138 2.555780 1.519134 9.403677 2.557490 0.000000 2.419214 6.244026 7.376087 4.828826 7.541627 6.768311 3.760415 7.751087 9.010919 1.528742 9.397679 10.295860 0.000000 4.091935 1.111086 2.168930 2.171598 2.872183 2.165941 2.827194 2.802105 3.815596 5.150223 4.497276 4.875521 6.418720 0.000000 5.159270 2.179374 1.110980 2.827963 2.183431 2.755347 4.255585 3.512446 4.521966 6.519173 5.879950 4.819214 7.504337 3.082805 0.000000 5.911408 2.173201 1.109044 3.511950 2.177604 2.705364 4.752768 2.852780 3.507747 7.172654 4.748897 3.760267 8.326970 2.489080 1.781664 0.000000 2.701117 2.190251 2.797851 1.108652 3.446052 2.853449 2.163348 4.381929 5.717006 4.052641 6.754000 6.552450 4.956472 3.092616 2.604209 3.801815 0.000000 2.532690 2.192699 2.803005 1.106260 2.768677 3.526212 2.138023 3.186434 4.542181 3.944385 5.367549 5.646553 4.782854 2.503892 3.190463 3.810696 1.777034 0.000000 6.285094 3.560356 2.173025 4.120803 1.105907 4.705767 5.598348 2.169414 2.761531 7.713237 4.266649 2.769917 8.517306 3.855620 2.469422 2.473390 4.249841 3.787692 0.000000 4.693246 2.930029 2.187268 2.834559 1.108626 4.334841 4.259226 2.150258 3.340246 6.136652 4.584337 4.018899 6.822055 3.298513 2.490094 3.088822 2.998258 2.225479 1.768246 0.000000 4.599620 2.199853 2.840310 2.809309 4.315050 1.107739 3.395735 5.185151 6.245485 5.570501 7.292489 6.816606 6.828270 3.095884 2.606264 3.135842 2.643577 3.830727 4.924889 4.536871 0.000000 5.525110 2.198877 2.721714 3.531555 4.197525 1.106156 4.113301 4.678874 5.455073 6.453823 6.348628 5.972586 7.836173 2.539860 3.025583 2.423372 3.838840 4.368703 4.777421 4.799312 1.787632 0.000000 4.223773 2.217083 3.512767 2.878562 4.830622 1.105190 2.798974 5.209995 6.210591 4.906324 6.927963 7.053864 6.358661 2.504145 3.804101 3.701935 3.291565 3.875053 5.665377 5.112316 1.788452 1.783682 0.000000 2.125834 2.790545 4.242581 2.189897 4.763064 3.333115 1.115474 4.713682 5.865333 2.723805 6.248619 7.144857 4.108567 2.576033 4.785497 4.890343 3.096386 2.558714 5.851297 4.611336 3.944521 4.203380 2.886328 0.000000 2.119170 2.940259 4.353853 2.199535 5.248155 2.844363 1.112481 5.673060 6.918018 2.674547 7.580727 7.992204 4.075302 3.325201 4.500803 5.043306 2.487703 3.078128 6.222603 5.033759 2.980670 3.895584 2.327405 1.801393 0.000000 4.876045 3.036100 3.014006 3.342450 2.221788 4.494889 4.215159 1.101511 2.107240 6.046420 2.664247 3.524784 6.928472 2.475945 3.982410 3.446628 4.190323 2.706995 3.113041 2.489323 5.220572 4.786814 4.948997 3.921308 5.128082 0.000000 2.122826 5.219997 6.570947 4.080621 7.170024 5.290291 2.698590 7.471341 8.739903 1.113990 9.214297 9.960385 2.189982 5.454389 6.677952 7.373321 4.227648 4.524832 8.175495 6.693891 5.329896 6.328368 4.669516 3.094948 2.447118 6.725355 0.000000 2.123661 5.168612 6.542750 4.107323 6.876268 5.586936 2.700585 6.820398 7.981509 1.114027 8.195224 9.347895 2.189714 5.058982 6.920049 7.312158 4.647561 4.229593 7.954108 6.437968 5.944374 6.542481 4.973710 2.502405 3.024278 5.899983 1.799115 0.000000 6.799362 5.028482 4.970374 5.539306 4.150450 6.275345 6.146629 2.635689 2.186773 7.742081 1.104014 3.515338 8.597935 4.172996 6.018998 5.003764 6.463864 4.942020 4.694778 4.606334 7.164480 6.302852 6.599464 5.546484 7.032614 2.311446 8.479300 7.329473 0.000000 8.204111 6.201365 5.722000 6.765259 4.622172 7.476433 7.608616 3.245852 2.181424 9.264863 1.108711 2.835853 10.019696 5.514120 6.664779 5.649347 7.542287 6.090157 4.769472 5.123506 8.266915 7.395991 7.977957 7.146031 8.504945 3.439357 10.026501 8.947863 1.790480 0.000000 8.137463 5.623635 5.283285 6.514623 4.625748 6.642722 7.268403 3.251870 2.181717 9.135863 1.108659 2.828912 10.119743 4.804650 6.319864 4.942715 7.367138 6.100102 4.874958 5.391183 7.543113 6.369003 7.077715 6.700452 8.011188 3.448705 9.753966 8.746967 1.791240 1.776740 0.000000 8.737598 5.533742 4.535056 6.624138 3.916440 6.410167 7.784757 3.274585 2.172292 9.975496 2.827605 1.108498 10.972884 5.153357 5.291130 3.944028 7.158672 6.340346 3.574093 4.889478 7.046216 5.958600 7.184136 7.553973 8.395980 4.160360 10.468352 9.855831 3.835511 3.201701 2.647256 0.000000 7.986684 4.931582 3.624661 5.812099 2.755439 5.936329 7.173417 2.730505 2.199106 9.348101 3.524404 1.101929 10.225855 4.875666 4.139674 3.306323 6.128720 5.472441 2.046775 3.617354 6.348861 5.676210 6.857083 7.186600 7.801779 3.819982 9.841093 9.417699 4.368837 3.847587 3.849261 1.786431 0.000000 8.826125 6.143303 5.063529 6.897213 3.936637 7.293308 8.128381 3.284570 2.173002 10.119215 2.814630 1.108413 10.906982 5.839535 5.725530 4.819754 7.367813 6.356708 3.453009 4.619543 7.841607 7.065198 8.094334 7.973533 8.893998 4.167739 10.749064 10.057267 3.830215 2.640660 3.168611 1.776103 1.787924 0.000000 3.392201 7.158108 8.368431 5.807255 8.583444 7.569523 4.603900 8.730080 9.962259 2.179155 10.261936 11.283857 1.105436 7.274997 8.515574 9.282205 5.962339 5.817029 9.578735 7.896848 7.645623 8.621256 7.042841 4.828357 4.781686 7.862598 2.537093 2.536426 9.408845 10.889572 10.946350 11.927676 11.251979 11.901297 0.000000 2.669824 6.363540 7.389069 4.938043 7.328730 7.114249 4.051159 7.413634 8.620466 2.174820 8.922747 9.938487 1.103656 6.443195 7.599269 8.362077 5.166572 4.643739 8.292307 6.556563 7.262452 8.153510 6.796927 4.278084 4.618740 6.551847 3.106059 2.535938 8.097042 9.450069 9.710151 10.669969 9.932242 10.458823 1.794279 0.000000 2.669906 6.405972 7.414922 4.916945 7.604429 6.885960 4.050512 8.013910 9.323762 2.174850 9.862187 10.514153 1.103720 6.756960 7.381966 8.416263 4.795835 4.913536 8.504727 6.807635 6.772710 7.984554 6.579578 4.647860 4.266045 7.300364 2.535810 3.105929 9.145476 10.471886 10.621582 11.235730 10.333205 11.122682 1.794144 1.787849 0.000000 C12H24O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:13,11,12,6,10,5,8,3,4,7,9,2,1/E:(2,3)/CRV:7.3,11.3/rA:37OCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s1s4;s5;s8;s1;s9;s9;s10;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1336153 0.2537090 0.2260068 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= 8001 NPrTT= 39126 LenC2= 7150 LenP2D= 22935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.04D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -545.753714956425 -545.867796284027 -0.114081327602 -546.101535860481 -0.233739576454 -546.102749276926 -0.001213416445 -546.110617765645 -0.007868488720 -546.110928868483 -0.000311102837 -546.110952463770 -0.000023595287 -546.110955244639 -0.000002780869 -546.110876550240 0.000078694399 -546.110876717937 -0.000000167697 -546.110876717778 0.000000000159 -546.110876732188 -0.000000014410 -546.110876732341 -0.000000000152 -546.110876732439 -0.000000000098 -546.110876732440 0.000000000000 -546.110876732 15 5.430777417100e+02 -2.863028892628e+03 9.766755598373e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890042. IVT= 116116 IEndB= 116116 NGot= 402653184 MDV= 275630723 LenX= 275630723 LenY= 275598598 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= 15931 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129784603. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 6.55D-15 1.00D-09 XBig12= 1.74D+02 7.95D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 6.55D-15 1.00D-09 XBig12= 4.83D+01 2.71D+00. 111 vectors produced by pass 2 Test12= 6.55D-15 1.00D-09 XBig12= 4.83D-02 2.71D-02. 111 vectors produced by pass 3 Test12= 6.55D-15 1.00D-09 XBig12= 5.43D-06 2.21D-04. 39 vectors produced by pass 4 Test12= 6.55D-15 1.00D-09 XBig12= 4.47D-10 1.57D-06. 3 vectors produced by pass 5 Test12= 6.55D-15 1.00D-09 XBig12= 1.32D-14 9.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 486 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.603 3.201 127.250 -4.121 -4.306 113.814 247.949 9.420 191.676 -13.831 -9.914 188.903 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1610.200S 2017-05-16T09:39:48.000+02:00 -18.74830 -9.93488 -9.93062 -9.90066 -9.89524 -9.88623 -9.88452 -9.88309 -9.88227 -9.88176 -9.88148 -9.87994 -9.87714 -0.91743 -0.73765 -0.72113 -0.68690 -0.66502 -0.63277 -0.61664 -0.59927 -0.56132 -0.53918 -0.53026 -0.49066 -0.44934 -0.42987 -0.42128 -0.41144 -0.40408 -0.38853 -0.37847 -0.37626 -0.36572 -0.36189 -0.34686 -0.33917 -0.33244 -0.32991 -0.32028 -0.31727 -0.31309 -0.30673 -0.29969 -0.29433 -0.28373 -0.27267 -0.26708 -0.26078 -0.25169 -0.19315 -0.19279 -0.00115 0.06532 0.08391 0.08688 0.10064 0.10473 0.10911 0.11243 0.12165 0.12391 0.12563 0.13397 0.14130 0.14423 0.15070 0.15509 0.15878 0.16576 0.16890 0.17237 0.17564 0.18304 0.18694 0.19357 0.19414 0.19778 0.20192 0.20750 0.20973 0.21577 0.21986 0.23074 0.23332 0.23620 0.25647 0.25771 0.26201 0.27598 0.28138 0.28433 0.28667 0.29249 0.30072 0.30632 0.32037 0.33183 0.33726 0.34797 0.35355 0.36183 0.36662 0.36911 0.37846 0.39006 0.40036 0.41394 0.42012 0.42894 0.45277 0.47099 0.47981 0.49045 0.49364 0.50616 0.51392 0.52584 0.53375 0.55021 0.58582 0.60773 0.61922 0.69182 0.71810 0.75230 0.81578 0.85237 0.86363 0.87547 0.87682 0.91173 0.91917 0.94066 0.95498 0.96766 0.99075 1.00318 1.01815 1.02519 1.04043 1.05850 1.06368 1.08159 1.08429 1.08882 1.09350 1.10832 1.11879 1.13040 1.14467 1.15743 1.17623 1.19281 1.20346 1.21822 1.24711 1.27080 1.29082 1.31763 1.32521 1.37301 1.39452 1.48141 1.76601 22.40907 22.48472 22.52552 22.58136 22.60924 22.62547 22.63379 22.65700 22.67512 22.67855 22.69575 22.76215 41.55145 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 36 37 O 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 H H H H H H -0.274843 -0.017593 -0.394358 -0.430953 -0.485596 -0.745177 -0.287672 -0.300063 0.368094 -0.204506 -0.786043 -0.794346 -0.678737 0.214677 0.194418 0.199627 0.208522 0.226663 0.199817 0.213288 0.208151 0.212652 0.215642 0.182522 0.196270 0.216957 0.183188 0.181713 0.227120 0.215679 0.213743 0.218697 0.229081 0.218268 0.199885 0.227527 0.227687 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.274843 0.197084 -0.000312 0.004232 -0.072491 -0.108733 0.091121 -0.083106 0.368094 0.160395 -0.129501 -0.128301 -0.023639 0.00000 -5.24037158e-02 1.96049611e-01 5.49631870e-01 1.73602879e+02 3.20099982e+00 1.27250418e+02 -4.12141951e+00 -4.30574163e+00 1.13813988e+02 -19.0658 -7.8560 -0.0007 -0.0006 0.0004 11.6247 20.2831 26.5682 43.3012 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8691 26.3882 43.2270 57.5308 74.2256 77.0736 115.0347 127.7240 140.0126 145.5599 169.3034 200.4943 215.3304 231.0856 233.9264 284.4024 321.8230 352.7123 371.2486 386.7419 438.0142 449.7582 482.7482 504.2036 542.3823 728.1684 781.4780 799.3465 816.5559 835.7260 849.5156 860.9030 902.0673 945.8526 954.6401 964.4939 983.1820 992.8552 994.6141 1036.8079 1065.7178 1075.0531 1081.9395 1095.1711 1108.8635 1119.4523 1132.6954 1135.9699 1148.5077 1174.7623 1197.5862 1224.9110 1248.0311 1250.2332 1275.5979 1288.2781 1302.4717 1314.4771 1335.1669 1345.3296 1351.4940 1362.5445 1383.5482 1387.8543 1389.4549 1398.1093 1405.0316 1454.5704 1455.9154 1458.6417 1460.2516 1464.4961 1472.2839 1473.3184 1475.6185 1476.8366 1480.4566 1483.4708 1484.9379 1496.3592 1692.3659 2899.6315 2913.1495 2949.9135 2954.5234 2954.7806 2956.2783 2957.9385 2962.3356 2967.7153 2976.7497 2984.8828 2993.0178 3017.2596 3025.3111 3029.6783 3036.9413 3050.0365 3061.0916 3068.6015 3071.4230 3078.6827 3090.3055 3094.5656 3099.9581 3.5933 2.8336 1.7227 3.2122 3.2928 2.6207 2.0140 2.9021 1.0359 2.6502 1.6013 1.3485 1.5344 1.8542 1.2396 2.9781 2.3597 2.5010 2.4594 2.3660 2.4642 2.2005 2.8539 2.4703 2.5983 1.9853 2.0457 1.3604 1.1003 1.6312 1.9983 1.8299 2.0585 1.3855 1.2912 1.6823 1.8843 2.6963 1.2951 1.9102 3.5603 3.3864 1.6768 1.9714 2.1778 1.8604 1.8771 1.7057 1.8591 1.3612 1.6988 1.4411 1.5533 1.1479 1.1739 1.2680 1.1942 1.3313 1.3725 1.3793 1.4473 1.4361 1.2127 1.3208 1.2450 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