Gaussian 09 GINC-KIMIK2064 CBGUSER 000281495 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.16599999999988 0 1 AuxInfo=1/0/N:12,7,8,18,16,17,14,15,9,5,10,13,11,6,4,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.2,17.1/rA:35OO1N2CCC3CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;;s4;s3s4;s4;s4;s6;s2s5;s1s9;s10;s11;s13;s13;s14;s15;s16s17;s5;s5;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27598.inp" -scrdir="/scratch/" chk=000281495.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000281495 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 3 4 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 3 11 10 6 5 6 7 8 10 19 20 9 21 22 23 24 25 26 11 27 12 13 28 29 30 14 15 16 31 17 32 18 33 18 34 35 1.3843 1.4114 1.211 1.3393 1.5485 1.5183 1.5343 1.5407 1.5192 1.1128 1.1064 1.4534 1.0974 1.0977 1.0961 1.0946 1.0961 1.0974 1.3738 1.0699 1.4979 1.4536 1.0998 1.0959 1.1033 1.4062 1.4069 1.3967 1.0892 1.3957 1.0923 1.3988 1.0895 1.3993 1.0898 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 5 5 5 6 6 7 4 4 4 10 10 19 3 3 4 4 4 4 21 21 22 4 4 4 24 24 25 6 6 11 2 2 5 1 1 9 10 10 10 28 28 29 11 11 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 6 6 7 8 7 8 8 10 19 20 19 20 20 4 9 9 21 22 23 22 23 23 24 25 26 25 26 26 11 27 27 5 12 12 9 13 13 28 29 30 29 30 30 14 15 15 16 31 31 17 32 32 18 33 33 18 34 34 17 35 35 107.9699 108.7218 109.325 110.3018 109.15 110.9763 107.4988 109.5279 114.3482 108.6367 110.5363 107.9919 109.594 105.3035 124.9087 109.1922 125.8962 111.5754 112.3248 111.4847 106.2913 107.7259 107.1376 112.2789 111.2704 111.1316 107.5861 107.2839 107.0336 105.4926 125.5403 128.963 120.4614 122.0354 117.4858 108.6234 115.8863 135.4902 111.2131 113.4178 110.6703 108.2155 106.3631 106.6106 119.9218 120.2807 119.7975 119.8412 120.1715 119.9873 119.9481 119.6888 120.3631 120.2299 119.8119 119.9582 120.1417 119.8424 120.0159 120.0417 119.9889 119.9694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 11 3 3 1 1 6 6 6 7 7 7 8 8 8 5 5 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 19 19 20 20 3 3 4 4 6 6 27 27 2 2 2 5 5 5 1 1 9 9 11 11 15 15 11 11 14 14 13 13 31 31 13 13 32 32 14 14 33 33 15 15 34 34 1 1 1 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 11 11 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 9 13 4 9 10 19 20 10 19 20 10 19 20 3 9 3 9 3 9 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 12 2 12 2 12 11 27 11 27 1 13 1 13 28 29 30 28 29 30 14 15 14 15 16 31 16 31 17 32 17 32 18 33 18 33 18 34 18 34 17 35 17 35 16 35 16 35 -0.0571 0.1185 -179.9742 179.3835 -0.0225 -74.4816 164.8269 49.7538 47.8093 -72.8822 172.0446 168.1905 47.499 -67.5741 120.9016 -59.7908 -0.9841 178.3235 -120.7352 58.5724 175.2504 -65.509 54.7532 -63.436 55.8047 176.0669 55.0964 174.337 -65.4008 55.2767 -65.3787 175.447 -63.1993 176.1453 56.9709 176.1317 55.4763 -63.698 -113.8412 67.6449 7.2073 -171.3066 121.4224 -57.0915 0.0945 179.4179 -179.3042 0.0192 -0.1275 179.9916 -179.4193 0.6997 -22.8866 -145.1299 95.1105 155.6023 33.359 -86.4006 -178.753 1.2815 1.1216 -178.8439 179.9976 -0.0393 -0.0367 179.9264 -179.997 0.0434 0.0374 -179.9221 0.0114 179.9942 -179.9518 0.031 -0.0127 -179.9926 179.9465 -0.0333 0.0134 179.9961 -179.9694 0.0133 -0.0127 -179.9954 179.9671 -0.0156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 210 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= 10153 NPrTT= 51789 LenC2= 9046 LenP2D= 29518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.82D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00240 0.00315 0.00327 0.00468 0.00540 0.01239 0.01379 0.01786 0.01815 0.02017 0.02032 0.02063 0.02075 0.02102 0.02102 0.02113 0.02120 0.02125 0.02468 0.02767 0.03558 0.04030 0.05000 0.05274 0.05377 0.05418 0.05494 0.05576 0.05614 0.05682 0.07087 0.07432 0.09236 0.12965 0.14716 0.15132 0.15244 0.15841 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16017 0.16021 0.16058 0.16153 0.16348 0.18223 0.21983 0.22004 0.23358 0.23574 0.23762 0.24895 0.24975 0.25202 0.26349 0.28249 0.28608 0.28965 0.29272 0.30844 0.31595 0.32282 0.32988 0.33211 0.33363 0.33731 0.33947 0.33971 0.34005 0.34112 0.34118 0.34226 0.34541 0.34682 0.34848 0.34866 0.34892 0.35143 0.35836 0.37615 0.38088 0.39508 0.41600 0.41625 0.43149 0.44911 0.45842 0.45908 0.48763 0.50828 0.55876 0.90064 RFO step: Lambda=-5.64275635D-07. 1 2 3 0.00232336 0.00000543 0.00000000 0.00000346 0.00000020 0.00000020 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.78118 2.65533 2.38431 2.56385 2.98170 2.88270 2.92854 2.94480 2.90191 2.08817 2.09385 2.72231 2.08570 2.08417 2.08750 2.08904 2.08830 2.08752 2.62621 2.05428 2.87705 2.76786 2.08129 2.08797 2.09311 2.68829 2.68865 2.66281 2.07063 2.66382 2.06800 2.67509 2.06993 2.67396 2.06981 2.07001 1.89630 1.82667 1.92360 1.92209 1.87671 1.94748 1.88633 1.90583 2.01608 1.87772 1.90028 1.86539 1.90920 1.89137 2.10512 1.95320 2.22486 1.93129 1.95571 1.91364 1.87465 1.90001 1.88703 1.95396 1.91648 1.92955 1.88540 1.88764 1.88904 1.85469 2.21067 2.21776 2.09476 2.11721 2.07122 1.89392 2.04686 2.34241 1.91653 1.94926 1.91408 1.92533 1.89532 1.86190 2.10085 2.10218 2.08015 2.10043 2.09443 2.08833 2.09803 2.08113 2.10402 2.09834 2.08958 2.09527 2.10047 2.08822 2.09449 2.08895 2.09639 2.09785 -0.00162 0.00254 -3.13756 3.13976 0.00014 -1.29547 2.90626 0.86003 0.86060 -1.22086 3.01610 2.93546 0.85400 -1.19223 2.05044 -1.09346 -0.09079 3.04849 -2.18643 0.95285 3.04520 -1.14623 0.94918 -1.09589 0.99587 3.09127 0.98824 3.08000 -1.10778 0.99271 -1.10144 3.09859 -1.08362 3.10542 1.02227 3.07797 0.98383 -1.09933 -1.91055 1.22922 0.17768 -2.96574 2.22183 -0.92159 0.00139 3.13073 -3.13806 -0.00872 -0.00238 3.13736 -3.13165 0.00809 -0.25772 -2.39932 1.82363 2.88573 0.74412 -1.31611 -3.13866 0.00288 0.00491 -3.13674 -3.14132 -0.00044 0.00032 3.14120 3.14158 0.00067 -0.00006 -3.14097 -0.00047 3.14103 -3.14135 0.00015 -0.00004 -3.14154 3.14086 -0.00064 0.00036 -3.14126 -3.14114 0.00043 -0.00011 3.14151 3.14139 -0.00017 -0.00021 0.00008 -0.00003 0.00007 -0.00008 -0.00007 0.00000 0.00004 -0.00015 -0.00001 0.00002 -0.00011 -0.00004 -0.00003 -0.00004 -0.00006 -0.00005 -0.00004 -0.00006 -0.00006 -0.00011 -0.00009 -0.00004 -0.00002 -0.00003 -0.00005 -0.00006 -0.00008 -0.00002 -0.00008 -0.00001 -0.00008 -0.00002 -0.00008 -0.00002 -0.00002 -0.00003 0.00007 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00000 -0.00002 -0.00007 0.00009 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00004 0.00002 -0.00006 -0.00007 -0.00009 0.00015 -0.00002 -0.00006 0.00008 -0.00004 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00005 -0.00001 -0.00003 0.00001 0.00005 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00078 0.00055 0.00005 0.00001 -0.00048 -0.00019 0.00005 0.00022 0.00007 0.00001 0.00002 0.00000 -0.00006 -0.00002 -0.00007 -0.00005 -0.00006 -0.00006 -0.00009 -0.00005 -0.00007 -0.00017 -0.00010 0.00006 -0.00010 -0.00002 -0.00002 -0.00004 -0.00003 -0.00005 -0.00002 -0.00006 -0.00002 -0.00005 -0.00002 -0.00003 -0.00007 0.00036 0.00021 -0.00013 0.00011 0.00000 -0.00022 0.00002 0.00015 0.00024 0.00016 -0.00017 -0.00026 -0.00014 0.00028 -0.00024 -0.00003 0.00000 -0.00005 -0.00004 0.00000 0.00002 0.00007 -0.00009 0.00006 0.00001 0.00001 0.00000 0.00001 0.00012 -0.00015 0.00003 -0.00008 0.00001 0.00007 -0.00017 -0.00021 0.00039 -0.00006 -0.00045 0.00038 -0.00021 0.00036 0.00000 -0.00006 0.00007 -0.00001 0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00051 -0.00005 0.00018 -0.00008 0.00088 -0.00207 -0.00212 -0.00218 -0.00201 -0.00206 -0.00211 -0.00199 -0.00204 -0.00209 0.00161 0.00049 0.00162 0.00050 0.00173 0.00061 -0.00016 -0.00019 -0.00016 0.00003 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0.00119 0.00101 0.00109 0.00072 0.00054 0.00062 0.00349 0.00189 0.00302 0.00142 0.00357 0.00197 0.00071 0.00074 0.00071 0.00160 0.00163 0.00161 0.00102 0.00105 0.00102 0.00014 0.00010 0.00001 -0.00040 -0.00044 -0.00053 -0.00018 -0.00021 -0.00031 -0.00409 -0.00344 -0.00348 -0.00283 -0.00451 -0.00386 -0.00144 -0.00039 0.00004 0.00110 0.00137 0.00050 0.00031 -0.00056 0.00764 0.00866 0.00881 0.00698 0.00800 0.00815 -0.00105 -0.00095 -0.00012 -0.00002 0.00001 -0.00002 -0.00008 -0.00011 -0.00006 -0.00004 0.00004 0.00006 0.00007 0.00002 0.00010 0.00005 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00005 0.00004 0.00000 -0.00003 0.00001 -0.00002 0.00002 2.77994 2.65611 2.38442 2.56400 2.98116 2.88238 2.92868 2.94508 2.90166 2.08813 2.09395 2.72207 2.08558 2.08412 2.08741 2.08892 2.08819 2.08741 2.62602 2.05418 2.87676 2.76753 2.08113 2.08806 2.09296 2.68823 2.68856 2.66267 2.07059 2.66367 2.06797 2.67495 2.06988 2.67382 2.06977 2.06995 1.89629 1.82710 1.92426 1.92201 1.87665 1.94764 1.88594 1.90550 2.01689 1.87806 1.90057 1.86493 1.90850 1.89101 2.10521 1.95285 2.22512 1.93135 1.95560 1.91346 1.87470 1.90007 1.88716 1.95373 1.91650 1.92941 1.88554 1.88773 1.88918 1.85495 2.21070 2.21747 2.09439 2.11696 2.07184 1.89358 2.04651 2.34309 1.91622 1.94849 1.91487 1.92511 1.89603 1.86176 2.10074 2.10230 2.08014 2.10044 2.09437 2.08838 2.09800 2.08112 2.10406 2.09833 2.08959 2.09527 2.10051 2.08819 2.09448 2.08896 2.09639 2.09784 -0.00163 0.00165 -3.13775 3.13927 0.00102 -1.29488 2.90667 0.86052 0.86179 -1.21985 3.01718 2.93618 0.85454 -1.19161 2.05393 -1.09157 -0.08777 3.04991 -2.18287 0.95482 3.04591 -1.14549 0.94989 -1.09429 0.99750 3.09288 0.98926 3.08105 -1.10676 0.99284 -1.10134 3.09860 -1.08402 3.10499 1.02174 3.07780 0.98361 -1.09964 -1.91464 1.22577 0.17420 -2.96857 2.21732 -0.92545 -0.00005 3.13035 -3.13802 -0.00762 -0.00101 3.13786 -3.13135 0.00752 -0.25008 -2.39066 1.83244 2.89271 0.75213 -1.30796 -3.13971 0.00193 0.00478 -3.13676 -3.14131 -0.00046 0.00023 3.14108 3.14152 0.00063 -0.00002 -3.14092 -0.00040 3.14105 -3.14125 0.00020 -0.00002 -3.14153 3.14086 -0.00065 0.00035 -3.14131 -3.14110 0.00042 -0.00014 3.14152 3.14137 -0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000208 0.000039 0.009943 0.002323 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.064592e-06 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 3 4 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 3 11 10 6 5 6 7 8 10 19 20 9 21 22 23 24 25 26 11 27 12 13 28 29 30 14 15 16 31 17 32 18 33 18 34 35 1.4717 1.4051 1.2617 1.3567 1.5778 1.5255 1.5497 1.5583 1.5356 1.105 1.108 1.4406 1.1037 1.1029 1.1047 1.1055 1.1051 1.1047 1.3897 1.0871 1.5225 1.4647 1.1014 1.1049 1.1076 1.4226 1.4228 1.4091 1.0957 1.4096 1.0943 1.4156 1.0954 1.415 1.0953 1.0954 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 3 1 5 5 5 6 6 7 4 4 4 10 10 19 3 3 4 4 4 4 21 21 22 4 4 4 24 24 25 6 6 11 2 2 5 1 1 9 10 10 10 28 28 29 11 11 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 6 6 7 8 7 8 8 10 19 20 19 20 20 4 9 9 21 22 23 22 23 23 24 25 26 25 26 26 11 27 27 5 12 12 9 13 13 28 29 30 29 30 30 14 15 15 16 31 31 17 32 32 18 33 33 18 34 34 17 35 35 108.65 104.6606 110.2142 110.1277 107.5275 111.5821 108.0786 109.1959 115.5126 107.5855 108.8781 106.879 109.3889 108.3673 120.6148 111.9102 127.4749 110.6545 112.0537 109.6434 107.4098 108.8627 108.1187 111.9537 109.806 110.5551 108.0257 108.1538 108.2343 106.2656 126.6621 127.0681 120.0208 121.307 118.6721 108.5133 117.2763 134.2103 109.8091 111.6842 109.6687 110.3131 108.5936 106.6791 120.3699 120.446 119.1841 120.3456 120.002 119.6524 120.2081 119.2402 120.5517 120.226 119.7241 120.0499 120.3482 119.6462 120.0056 119.6881 120.1142 120.1978 -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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 11 3 3 1 1 6 6 6 7 7 7 8 8 8 5 5 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 19 19 20 20 3 3 4 4 6 6 27 27 2 2 2 5 5 5 1 1 9 9 11 11 15 15 11 11 14 14 13 13 31 31 13 13 32 32 14 14 33 33 15 15 34 1 1 1 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 11 11 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 9 13 4 9 10 19 20 10 19 20 10 19 20 3 9 3 9 3 9 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 12 2 12 2 12 11 27 11 27 1 13 1 13 28 29 30 28 29 30 14 15 14 15 16 31 16 31 17 32 17 32 18 33 18 33 18 34 18 34 17 35 17 35 16 35 16 -0.093 0.1453 -179.7691 179.8948 0.0079 -74.2247 166.5166 49.2763 49.3086 -69.9501 172.8096 168.1892 48.9306 -68.3097 117.4816 -62.6506 -5.202 174.6658 -125.2734 54.5944 174.4772 -65.674 54.3838 -62.7897 57.0591 177.1169 56.6222 176.471 -63.4712 56.8779 -63.1077 177.5362 -62.0868 177.9276 58.5716 176.3547 56.3692 -62.9869 -109.4664 70.4289 10.1803 -169.9244 127.3017 -52.8031 0.0799 179.3776 -179.7975 -0.4997 -0.1365 179.7574 -179.4305 0.4634 -14.7661 -137.471 104.4861 165.34 42.6351 -75.4078 -179.8322 0.165 0.2811 -179.7218 -179.9847 -0.0255 0.0181 179.9773 179.9992 0.0383 -0.0036 -179.9645 -0.0269 179.9679 -179.9862 0.0086 -0.0023 -179.9969 179.9581 -0.0365 0.0208 -179.9808 -179.974 0.0244 -0.0063 179.9954 179.9883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.16599999999988 AuxInfo=1/0/N:12,7,8,18,16,17,14,15,9,5,10,13,11,6,4,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.2,17.1/rA:35OO1N2CCC3CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;;s4;s3s4;s4;s4;s6;s2s5;s1s9;s10;s11;s13;s13;s14;s15;s16s17;s5;s5;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.900887 0.000000 1.384306 4.867095 0.000000 3.683641 3.457172 2.534977 0.000000 4.558072 2.374826 3.579696 1.548549 0.000000 2.213634 4.285179 1.339294 1.518256 2.501836 0.000000 4.225107 3.441582 2.853668 1.534281 2.529968 2.515334 0.000000 4.508404 4.652009 3.544869 1.540664 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0.75430 0.44991 0.89384 0.81537 0.92851 -0.09247 0.16206 -0.19208 1.17434 0.81398 0.75148 0.54859 0.93039 0.78537 0.91378 0.09174 0.21422 0.15300 1.17435 0.81399 0.75235 0.54577 0.92028 0.78095 0.92670 0.04144 0.22003 0.17506 1.17438 0.81407 0.75431 0.52006 0.91513 0.78162 0.92561 0.00502 0.22900 0.12714 1.17438 0.81410 0.75437 0.52816 0.92562 0.77549 0.92091 0.05137 0.20076 0.09155 1.17439 0.81412 0.75712 0.51889 0.93810 0.77574 0.90301 0.15283 0.21023 -0.00758 0.50693 0.24726 0.51222 0.26304 0.51201 0.25778 0.51348 0.25104 0.51291 0.26182 0.51711 0.26605 0.51355 0.25557 0.51248 0.25079 0.51777 0.20997 0.50679 0.23771 0.51081 0.24969 0.50120 0.22885 0.51996 0.24803 0.51363 0.21390 0.51844 0.24663 0.51811 0.24499 0.51818 0.24461 3.7906 0.0724 3.3427 5.0545 -114.5170 -110.1384 -101.8099 -12.6375 -5.4423 -0.4005 -5.6952 -1.3166 7.0118 -12.6375 -5.4423 -0.4005 289.1902 41.6902 -30.4684 32.0506 57.0302 1.3354 39.4711 0.2520 -10.8477 -10.3418 -6602.5092 -924.8708 -751.3069 -321.9652 -146.4587 142.1726 -14.4644 -32.5160 -33.3884 -1315.1643 -1097.0755 -285.4390 -62.8254 -9.1775 39.8130 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 0 226.16599999999988 AuxInfo=1/0/N:12,7,8,18,16,17,14,15,9,5,10,13,11,6,4,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.2,17.1/rA:35OO1N2CCC3CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;;s4;s3s4;s4;s4;s6;s2s5;s1s9;s10;s11;s13;s13;s14;s15;s16s17;s5;s5;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.977225 0.000000 1.471735 4.857258 0.000000 3.710743 3.515747 2.505136 0.000000 4.611785 2.426692 3.574582 1.577846 0.000000 2.239964 4.372510 1.356728 1.525458 2.545578 0.000000 4.256809 3.479236 2.802289 1.549717 2.563998 2.543184 0.000000 4.583603 4.696850 3.584046 1.558319 2.529616 2.496145 2.533388 0.000000 2.268452 5.280302 2.318325 2.660139 3.260303 1.440583 3.936642 3.140906 0.000000 4.851349 1.261722 3.835996 2.633428 1.535625 3.247130 3.015845 3.936583 4.048976 0.000000 1.405141 6.167258 2.337317 3.752589 4.443452 2.264537 4.747187 4.356092 1.389730 4.934845 0.000000 4.172102 2.430263 3.509086 3.348856 2.630499 3.255595 3.800102 4.789244 3.815265 1.522469 4.324007 0.000000 2.450738 7.450164 3.709073 5.182425 5.758592 3.720229 6.210995 5.654814 2.629712 6.203022 1.464691 5.424558 0.000000 3.758823 8.045210 4.840569 5.819149 6.195951 4.517433 7.057427 6.057900 3.161442 6.785239 2.505184 6.103162 1.422579 0.000000 2.829689 8.343716 4.289267 6.210506 6.876049 4.690007 7.019659 6.796625 3.859091 7.138595 2.506305 6.189435 1.422775 2.453956 0.000000 4.907223 9.360039 6.122429 7.226980 7.574667 5.904558 8.444750 7.435219 4.567897 8.105919 3.796676 7.324439 2.456573 1.409098 2.828365 0.000000 4.239317 9.617124 5.697553 7.544827 8.138890 6.037116 8.413349 8.046984 5.074200 8.403071 3.796861 7.396085 2.455515 2.825795 1.409635 2.447505 0.000000 5.105042 10.079988 6.486693 7.990933 8.449701 6.554488 9.050575 8.330999 5.366806 8.836941 4.305128 7.903129 2.840438 2.449039 2.450486 1.415595 1.414999 0.000000 5.627214 2.495271 4.504401 2.182705 1.105014 3.469756 2.855487 2.632532 4.197609 2.136489 5.451924 3.517966 6.764866 7.122995 7.919270 8.499810 9.175684 9.438308 0.000000 4.620107 3.177195 3.886368 2.201963 1.108019 2.694188 3.513196 2.818319 2.878340 2.171537 4.127095 2.850661 5.281240 5.497988 6.510410 6.837625 7.673121 7.820580 1.794542 0.000000 4.207583 4.567710 2.813258 2.196913 3.530932 2.826612 1.103703 2.751262 4.186260 4.078023 4.830839 4.698998 6.254762 7.179248 6.955721 8.532346 8.345723 9.053515 3.817838 4.367457 0.000000 4.118504 3.129476 2.680311 2.213935 2.876811 2.802759 1.102896 3.513587 4.215484 2.746037 4.816787 3.259591 6.252554 7.218264 6.918913 8.571312 8.321473 9.063642 3.338387 3.837845 1.778472 0.000000 5.343244 3.311387 3.897080 2.184687 2.748350 3.493361 1.104657 2.793227 4.805541 3.203406 5.746475 4.314062 7.208489 7.963615 8.079963 9.365678 9.464649 10.045833 2.600463 3.792977 1.796322 1.787292 0.000000 4.769060 5.133390 4.044682 2.222275 2.759705 2.782100 3.513474 1.105474 2.897112 4.264483 4.208623 5.011138 5.344044 5.496041 6.612808 6.835097 7.759215 7.861467 2.908353 2.599397 3.795437 4.393491 3.791539 0.000000 5.603370 4.640627 4.483369 2.194666 2.779905 3.462216 2.739037 1.105079 4.193123 4.148311 5.435187 5.268639 6.745100 7.111014 7.891025 8.484868 9.146888 9.415418 2.423220 3.232856 3.033533 3.781267 2.541205 1.788666 0.000000 4.467296 5.572573 3.546201 2.203964 3.508034 2.731814 2.804869 1.104667 3.368132 4.800662 4.360952 5.506709 5.608851 6.101671 6.639030 7.434692 7.880599 8.234387 3.682798 3.809002 2.567357 3.805174 3.201264 1.789783 1.790374 0.000000 3.323392 5.527538 3.358404 3.036732 3.323916 2.264320 4.505826 3.148028 1.087077 4.320045 2.221335 4.259747 3.071734 3.104887 4.450942 4.477508 5.494412 5.511742 4.120628 2.643375 4.840270 4.919224 5.213199 2.536405 4.122354 3.530261 0.000000 5.038355 2.566089 4.441091 4.370888 3.538408 4.332010 4.627110 5.820501 4.873777 2.160422 5.268503 1.101370 6.261499 6.937368 6.906551 8.075846 8.049246 8.581336 4.270776 3.776665 5.545094 3.937915 5.028893 6.061555 6.212215 6.555743 5.301012 0.000000 3.993487 3.246029 3.650902 3.576188 2.819515 3.210787 4.398726 4.845983 3.330284 2.186739 3.817571 1.104904 4.749024 5.253112 5.613641 6.430368 6.727040 7.088801 3.788113 2.596991 5.236508 4.042325 4.980947 4.829350 5.447320 5.577942 3.621852 1.810726 0.000000 3.363981 3.052791 2.673815 3.194839 3.020399 2.817812 3.425053 4.719545 3.559036 2.163312 3.826763 1.107626 4.983826 5.885247 5.587754 7.107697 6.863841 7.539349 3.982869 3.376319 4.147887 2.736885 4.148529 5.077040 5.311687 5.241117 4.259050 1.793821 1.774866 0.000000 4.121023 7.638281 4.928316 5.411416 5.652567 4.305779 6.786437 5.493297 2.867047 6.393885 2.729214 5.902863 2.187057 1.095732 3.449497 2.171157 3.921513 3.439219 6.490874 4.844232 6.993118 7.059971 7.593795 4.787252 6.488254 5.651822 2.448955 6.784850 5.009685 5.845052 0.000000 2.456971 8.174183 3.903458 6.121082 6.895419 4.607277 6.702448 6.844554 4.099367 7.030808 2.717020 6.048052 2.177835 3.442985 1.094339 3.922677 2.180119 3.444951 7.948569 6.698972 6.566043 6.492364 7.794969 6.837182 7.915552 6.627275 4.892366 6.717664 5.649853 5.288818 4.351147 0.000000 5.881755 9.942438 7.011434 7.860992 8.096937 6.642945 9.171872 7.942011 5.240536 8.700204 4.674779 7.991848 3.446942 2.171621 3.923722 1.095357 3.441338 2.180971 8.955966 7.260942 9.302301 9.362519 10.033607 7.221527 8.945868 7.992840 4.941948 8.734218 7.031575 7.891524 2.494301 5.018028 0.000000 4.872876 10.369446 6.343705 8.375103 9.017582 6.851678 9.120842 8.939171 6.011610 9.187703 4.675304 8.108452 3.445754 3.921090 2.171214 3.441075 1.095296 2.179909 10.071709 8.617678 8.996902 8.953509 10.197651 8.724483 10.038585 8.719220 6.514701 8.690682 7.508700 7.498472 5.016808 2.507703 4.348168 0.000000 6.173168 11.121819 7.570388 9.079290 9.510662 7.648716 10.145780 9.388811 6.446229 9.883247 5.400530 8.916798 3.935841 3.441039 3.442712 2.181699 2.182059 1.095403 10.492681 8.848787 10.139074 10.152120 11.140451 8.884392 10.469091 9.280756 6.539563 9.551379 8.077299 8.572928 4.342205 4.350670 2.513690 2.513713 0.000000 0.9293725 0.1908812 0.1860974 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= 208 208 208 208 208 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 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= 10153 NPrTT= 51789 LenC2= 9004 LenP2D= 29307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.62D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 208 208 208 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -785.556074811794 -785.207233558197 0.348841253597 -785.605206629909 -0.397973071712 -785.869196871906 -0.263990241997 -785.879487339355 -0.010290467449 -785.906613133211 -0.027125793857 -785.907618204273 -0.001005071062 -785.907935360270 -0.000317155997 -785.907958675101 -0.000023314830 -785.907962877858 -0.000004202758 -785.908067445526 -0.000104567667 -785.908067154772 0.000000290753 -785.908067807703 -0.000000652930 -785.908067845397 -0.000000037694 -785.908067882536 -0.000000037139 -785.908067884460 -0.000000001924 -785.908067884537 -0.000000000077 -785.908067884542 -0.000000000005 -785.908067884564 -0.000000000021 -785.908067885 19 7.828746616079e+02 -4.357325095171e+03 1.524877713675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.49132852e+00 2.84927850e-02 1.31512485e+00 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024576790 -0.007495698 0.005680758 -0.072790633 -0.019301980 -0.014521854 -0.046236716 0.018109546 -0.023084298 0.006170067 0.003882011 -0.006772385 -0.007618726 0.000404065 0.015539568 0.014313878 -0.006204261 0.015654002 -0.002906949 0.003120977 -0.006972483 0.000239842 0.004812120 0.003217244 -0.012242257 0.005830310 -0.008190845 0.055921387 0.013341638 0.017404828 0.013827279 -0.002979084 -0.001364172 0.011307001 -0.009520230 -0.012791285 -0.009667916 0.002031545 0.001052716 -0.001506184 -0.001608877 0.006134983 -0.001509908 0.003681011 -0.010278060 0.000973923 -0.003545355 0.010247278 0.005010836 0.001522912 -0.008070132 0.012051539 -0.002912090 0.000519282 0.001458513 0.000278239 -0.005145553 0.003542740 -0.000258134 -0.001124333 0.002912103 0.003713817 0.000026695 0.000887495 -0.002781010 -0.002894532 -0.004839926 -0.000644350 0.004260769 0.003564042 -0.003512973 0.005365749 -0.006496607 -0.000800983 0.000863086 0.002522312 0.003815873 -0.002635883 0.002034697 -0.003803504 0.011400745 -0.003979409 -0.001511361 -0.000191507 0.003716530 0.001327918 0.003809984 0.000698278 0.003235195 -0.000839525 -0.002560353 -0.000559048 0.003292247 -0.000823229 0.000396875 -0.000666023 0.001325060 -0.001465884 0.003498983 0.002228081 0.000462218 -0.002921639 0.003896420 -0.001061446 0.000495592 0.072790633 0.012403662 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -785.920608264290 -785.920674664379 -0.000066400089 -785.920674104067 0.000000560312 -785.920605632817 0.000068471250 -785.920603325505 0.000002307312 -785.920606243245 -0.000002917740 -785.920606244330 -0.000000001085 -785.920606250674 -0.000000006344 -785.920606251870 -0.000000001196 -785.920606251986 -0.000000000116 -785.920606252017 -0.000000000031 -785.920606252 11 7.819928447005e+02 -4.322724353259e+03 1.508180211159e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13262 0.85893 0.97575 0.92103 0.99298 1.20585 1.14384 0.26192 0.42424 0.31727 1.13256 0.85913 0.97912 0.86082 1.08593 1.10942 1.16624 0.23103 0.38483 0.39457 1.16039 0.82950 0.93749 0.88868 0.69767 0.94045 1.07141 0.04582 0.28618 0.21863 1.17439 0.81391 0.72420 0.54752 0.83944 0.84689 0.87749 0.03609 0.00061 -0.02145 1.17431 0.81407 0.72613 0.67384 0.93045 0.85696 0.87911 0.21167 0.09012 0.15117 1.17445 0.81378 0.77322 0.39713 0.92772 0.78338 0.84800 -0.11261 0.22593 -0.04979 1.17423 0.81425 0.72352 0.72404 0.90039 0.91736 0.89580 0.18958 0.21589 0.16150 1.17427 0.81424 0.72534 0.71114 0.92823 0.89803 0.87287 0.22324 0.19647 0.16213 1.17423 0.81405 0.73882 0.55858 0.88007 0.84600 0.94074 0.06523 0.26365 0.22324 1.17472 0.81384 0.79719 0.35647 0.86499 0.75691 0.79863 0.02008 0.11736 0.10689 1.17446 0.81372 0.77781 0.37754 0.94957 0.80808 0.77299 -0.10417 0.17624 0.01168 1.17420 0.81427 0.72718 0.71097 0.90468 0.92124 0.91390 0.17597 0.21021 0.20226 1.17432 0.81384 0.75244 0.47424 0.88511 0.80850 0.92388 -0.09216 0.17812 -0.20100 1.17438 0.81400 0.75133 0.56152 0.92399 0.77606 0.91105 0.08718 0.22052 0.14362 1.17438 0.81401 0.75285 0.55760 0.91268 0.76980 0.92775 0.04355 0.22252 0.17109 1.17441 0.81410 0.75417 0.53162 0.90722 0.77299 0.92503 0.00555 0.23295 0.12302 1.17441 0.81413 0.75445 0.53776 0.91842 0.76694 0.91941 0.05224 0.21046 0.08346 1.17443 0.81414 0.75727 0.53241 0.93268 0.76507 0.89924 0.14879 0.21971 -0.01008 0.50911 0.24749 0.51103 0.27253 0.50953 0.26536 0.51044 0.25138 0.50966 0.27137 0.51273 0.27589 0.51010 0.26436 0.50946 0.25708 0.51077 0.23095 0.50576 0.24069 0.50618 0.26488 0.49989 0.22823 0.51701 0.25588 0.51224 0.21764 0.51549 0.25253 0.51534 0.25076 0.51520 0.25007 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 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.234437 -0.203639 -0.076225 0.160919 -0.507831 0.218780 -0.716552 -0.705960 -0.504607 0.192927 0.242081 -0.754879 0.282700 -0.363649 -0.346222 -0.241066 -0.231674 -0.233653 0.243398 0.216443 0.225108 0.238188 0.218976 0.211376 0.225545 0.233460 0.258285 0.253554 0.228948 0.271878 0.227107 0.270125 0.231975 0.233894 0.234727 0.00000 1.64863579e+00 -9.96973512e-03 1.43921771e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1904 -0.0253 3.6581 5.5626 -115.4924 -110.1700 -102.1432 -12.5935 -6.2750 -0.2936 -6.2239 -0.9015 7.1253 -12.5935 -6.2750 -0.2936 311.6952 38.7700 -25.8937 28.6112 54.5323 9.2444 42.8504 -0.3506 -10.2262 -8.9435 -6855.6525 -934.6047 -776.7887 -349.6233 -188.1965 139.5554 -25.7478 -42.8039 -43.9437 -1348.5758 -1130.0143 -293.8791 -68.2442 -14.7078 35.3259 0 -785.9206063 9.5E-9 7.236E-5 -4.6272933,-0.6702062,5.2974995,-9.3629693,-4.6652939,-0.2182653 C01 [X(C15H17N1O2)] 1.6486358 -0.0099697 1.4392177 @ -0.000190205 0.000123766 -0.000096818 0.000027669 -0.000013189 0.000002988 0.000274935 -0.000006912 -0.000014742 0.000084169 -0.000135168 -0.000062018 -0.000099175 0.000063994 -0.000194066 -0.000095797 -0.000125921 0.000205222 -0.000042383 0.000047708 -0.000019143 -0.000022341 0.000062554 0.000100634 -0.000054581 0.000159847 -0.000109342 0.000209765 0.000031159 0.000115861 0.000047493 -0.000177010 0.000217564 -0.000107702 0.000008561 -0.000055964 -0.000022976 0.000018608 -0.000075760 0.000042263 -0.000001411 -0.000013897 0.000048444 -0.000020125 0.000044449 -0.000014620 0.000012871 -0.000050967 -0.000039106 -0.000001893 0.000055266 -0.000058041 0.000015604 -0.000007838 -0.000000124 -0.000024705 -0.000004888 -0.000011875 -0.000023800 0.000018880 -0.000011856 -0.000038402 0.000012035 -0.000003885 0.000009811 0.000035445 0.000040711 -0.000002761 -0.000000442 -0.000023792 0.000005423 -0.000050707 0.000046206 -0.000009952 -0.000015217 -0.000016960 -0.000042229 0.000004212 0.000038146 0.000010352 -0.000062113 -0.000005582 0.000038741 0.000030179 -0.000018466 0.000007828 -0.000018313 0.000007512 -0.000015120 0.000026426 0.000010500 0.000004225 -0.000020015 0.000002396 0.000002432 0.000012146 -0.000006099 0.000003334 -0.000022280 -0.000011437 0.000004026 0.000016436 -0.000023205 0.000007755 -0.000003214 226.16599999999988 AuxInfo=1/0/N:12,7,8,18,16,17,14,15,9,5,10,13,11,6,4,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.2,17.1/rA:35OO1N2CCC3CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;;s4;s3s4;s4;s4;s6;s2s5;s1s9;s10;s11;s13;s13;s14;s15;s16s17;s5;s5;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000281495 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:12,7,8,18,16,17,14,15,9,5,10,13,11,6,4,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.2,17.1/rA:35OO1N2CCC3CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;;s4;s3s4;s4;s4;s6;s2s5;s1s9;s10;s11;s13;s13;s14;s15;s16s17;s5;s5;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28299.inp" -scrdir="/scratch/" chk=000281495-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 000281495 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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| 0.000303 0.000080 0.064669 0.020503 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.620108e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1246.6307106591 214 500 214 65 65 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 0 226.16599999999988 AuxInfo=1/0/N:12,7,8,18,16,17,14,15,9,5,10,13,11,6,4,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.2,17.1/rA:35OO1N2CCC3CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;;s4;s3s4;s4;s4;s6;s2s5;s1s9;s10;s11;s13;s13;s14;s15;s16s17;s5;s5;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.977225 0.000000 1.471735 4.857257 0.000000 3.710744 3.515747 2.505136 0.000000 4.611785 2.426692 3.574582 1.577846 0.000000 2.239964 4.372510 1.356728 1.525458 2.545578 0.000000 4.256808 3.479236 2.802288 1.549716 2.563998 2.543184 0.000000 4.583602 4.696849 3.584046 1.558319 2.529616 2.496145 2.533388 0.000000 2.268452 5.280302 2.318325 2.660140 3.260304 1.440583 3.936642 3.140907 0.000000 4.851349 1.261722 3.835996 2.633428 1.535625 3.247131 3.015846 3.936583 4.048976 0.000000 1.405140 6.167258 2.337318 3.752590 4.443453 2.264537 4.747187 4.356092 1.389730 4.934845 0.000000 4.172102 2.430263 3.509086 3.348856 2.630500 3.255595 3.800102 4.789245 3.815264 1.522469 4.324007 0.000000 2.450737 7.450164 3.709073 5.182426 5.758592 3.720229 6.210995 5.654814 2.629712 6.203022 1.464690 5.424558 0.000000 3.758823 8.045209 4.840569 5.819149 6.195951 4.517433 7.057427 6.057899 3.161442 6.785239 2.505183 6.103162 1.422580 0.000000 2.829689 8.343716 4.289267 6.210506 6.876049 4.690007 7.019658 6.796624 3.859091 7.138595 2.506305 6.189434 1.422774 2.453956 0.000000 4.907223 9.360039 6.122430 7.226980 7.574668 5.904558 8.444750 7.435219 4.567897 8.105920 3.796676 7.324439 2.456573 1.409099 2.828366 0.000000 4.239317 9.617124 5.697553 7.544827 8.138890 6.037115 8.413349 8.046984 5.074199 8.403072 3.796861 7.396085 2.455515 2.825795 1.409635 2.447505 0.000000 5.105041 10.079988 6.486692 7.990933 8.449701 6.554488 9.050574 8.330998 5.366805 8.836941 4.305127 7.903129 2.840438 2.449040 2.450486 1.415595 1.414999 0.000000 5.627214 2.495270 4.504400 2.182705 1.105014 3.469756 2.855487 2.632533 4.197610 2.136490 5.451925 3.517966 6.764867 7.122995 7.919270 8.499810 9.175684 9.438308 0.000000 4.620107 3.177195 3.886367 2.201963 1.108019 2.694188 3.513196 2.818319 2.878341 2.171537 4.127095 2.850661 5.281241 5.497987 6.510409 6.837626 7.673121 7.820580 1.794543 0.000000 4.207583 4.567710 2.813259 2.196912 3.530932 2.826612 1.103702 2.751262 4.186260 4.078024 4.830840 4.698999 6.254762 7.179248 6.955720 8.532346 8.345723 9.053515 3.817838 4.367457 0.000000 4.118503 3.129476 2.680310 2.213935 2.876811 2.802759 1.102897 3.513587 4.215484 2.746037 4.816787 3.259591 6.252553 7.218263 6.918913 8.571312 8.321473 9.063642 3.338387 3.837846 1.778472 0.000000 5.343244 3.311386 3.897079 2.184686 2.748349 3.493361 1.104657 2.793227 4.805541 3.203406 5.746475 4.314062 7.208489 7.963615 8.079963 9.365678 9.464649 10.045832 2.600463 3.792977 1.796322 1.787292 0.000000 4.769059 5.133389 4.044682 2.222275 2.759704 2.782100 3.513474 1.105474 2.897113 4.264483 4.208623 5.011138 5.344044 5.496041 6.612808 6.835097 7.759215 7.861467 2.908352 2.599397 3.795437 4.393491 3.791538 0.000000 5.603370 4.640627 4.483369 2.194666 2.779905 3.462216 2.739037 1.105079 4.193123 4.148311 5.435187 5.268640 6.745100 7.111014 7.891025 8.484868 9.146887 9.415418 2.423220 3.232856 3.033533 3.781268 2.541206 1.788666 0.000000 4.467296 5.572572 3.546201 2.203964 3.508033 2.731813 2.804868 1.104667 3.368133 4.800662 4.360953 5.506709 5.608852 6.101671 6.639030 7.434692 7.880599 8.234387 3.682798 3.809002 2.567357 3.805174 3.201263 1.789784 1.790374 0.000000 3.323392 5.527537 3.358403 3.036732 3.323916 2.264320 4.505825 3.148028 1.087077 4.320045 2.221335 4.259747 3.071735 3.104887 4.450941 4.477508 5.494411 5.511742 4.120629 2.643375 4.840270 4.919223 5.213198 2.536406 4.122354 3.530261 0.000000 5.038355 2.566089 4.441090 4.370888 3.538408 4.332010 4.627110 5.820501 4.873777 2.160422 5.268503 1.101370 6.261499 6.937367 6.906551 8.075847 8.049246 8.581336 4.270776 3.776665 5.545094 3.937914 5.028892 6.061555 6.212215 6.555742 5.301011 0.000000 3.993487 3.246028 3.650902 3.576189 2.819516 3.210788 4.398726 4.845984 3.330284 2.186739 3.817572 1.104904 4.749025 5.253112 5.613642 6.430368 6.727041 7.088801 3.788113 2.596992 5.236509 4.042325 4.980946 4.829349 5.447320 5.577942 3.621851 1.810726 0.000000 3.363982 3.052790 2.673815 3.194840 3.020400 2.817813 3.425053 4.719546 3.559037 2.163312 3.826764 1.107626 4.983826 5.885248 5.587754 7.107698 6.863842 7.539349 3.982869 3.376319 4.147887 2.736884 4.148529 5.077040 5.311687 5.241117 4.259050 1.793821 1.774867 0.000000 4.121022 7.638281 4.928316 5.411416 5.652567 4.305779 6.786437 5.493297 2.867047 6.393885 2.729213 5.902863 2.187058 1.095731 3.449497 2.171158 3.921513 3.439220 6.490874 4.844232 6.993118 7.059971 7.593794 4.787251 6.488254 5.651822 2.448954 6.784850 5.009685 5.845053 0.000000 2.456972 8.174183 3.903459 6.121083 6.895420 4.607277 6.702448 6.844554 4.099368 7.030809 2.717020 6.048052 2.177835 3.442986 1.094339 3.922678 2.180119 3.444951 7.948569 6.698972 6.566043 6.492364 7.794970 6.837182 7.915552 6.627276 4.892367 6.717665 5.649854 5.288819 4.351148 0.000000 5.881754 9.942438 7.011434 7.860992 8.096937 6.642944 9.171872 7.942010 5.240535 8.700203 4.674778 7.991847 3.446942 2.171621 3.923721 1.095357 3.441337 2.180972 8.955966 7.260941 9.302301 9.362519 10.033606 7.221527 8.945867 7.992840 4.941948 8.734217 7.031575 7.891524 2.494301 5.018028 0.000000 4.872876 10.369446 6.343705 8.375103 9.017583 6.851678 9.120841 8.939171 6.011610 9.187703 4.675304 8.108452 3.445754 3.921090 2.171214 3.441075 1.095296 2.179908 10.071709 8.617678 8.996902 8.953508 10.197650 8.724483 10.038584 8.719220 6.514700 8.690681 7.508701 7.498472 5.016808 2.507702 4.348168 0.000000 6.173168 11.121819 7.570388 9.079291 9.510663 7.648716 10.145780 9.388811 6.446229 9.883248 5.400530 8.916798 3.935841 3.441040 3.442712 2.181699 2.182059 1.095403 10.492681 8.848787 10.139074 10.152119 11.140451 8.884393 10.469091 9.280757 6.539564 9.551380 8.077300 8.572928 4.342205 4.350669 2.513690 2.513713 0.000000 C15H17NO2 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 0 226.16599999999988 AuxInfo=1/0/N:12,7,8,18,16,17,14,15,9,5,10,13,11,6,4,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.2,17.1/rA:35OO1N2CCC3CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;;s4;s3s4;s4;s4;s6;s2s5;s1s9;s10;s11;s13;s13;s14;s15;s16s17;s5;s5;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9293725 0.1908812 0.1860974 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= 10153 NPrTT= 51789 LenC2= 9004 LenP2D= 29307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.62D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 208 208 208 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -785.581375742230 -785.095263454500 0.486112287729 -785.162673034509 -0.067409580009 -785.826302907273 -0.663629872764 -785.910438500300 -0.084135593027 -785.911227594188 -0.000789093887 -785.919550183796 -0.008322589609 -785.920326359595 -0.000776175799 -785.920596665796 -0.000270306200 -785.920613012079 -0.000016346284 -785.920627442260 -0.000014430181 -785.920612495077 0.000014947183 -785.920612130142 0.000000364935 -785.920612824677 -0.000000694535 -785.920613012671 -0.000000187994 -785.920613029017 -0.000000016346 -785.920613030330 -0.000000001313 -785.920613030475 -0.000000000145 -785.920613030514 -0.000000000039 -785.920613030506 0.000000000008 -785.920613031 20 7.819928916883e+02 -4.322724682612e+03 1.508180467234e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 402653184 MDV= 137867738 LenX= 137867738 LenY= 137821501 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= 23005 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605965. 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= 23005 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= 9.69D-15 1.00D-09 XBig12= 5.76D+02 1.84D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.69D-15 1.00D-09 XBig12= 1.62D+02 3.81D+00. 105 vectors produced by pass 2 Test12= 9.69D-15 1.00D-09 XBig12= 4.78D-01 6.40D-02. 105 vectors produced by pass 3 Test12= 9.69D-15 1.00D-09 XBig12= 2.49D-04 1.34D-03. 68 vectors produced by pass 4 Test12= 9.69D-15 1.00D-09 XBig12= 4.79D-08 1.92D-05. 6 vectors produced by pass 5 Test12= 9.69D-15 1.00D-09 XBig12= 4.58D-12 2.26D-07. 1 vectors produced by pass 6 Test12= 9.69D-15 1.00D-09 XBig12= 1.50D-15 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 495 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.642 16.997 119.054 -6.236 10.687 151.046 476.565 35.020 183.386 -15.155 34.144 330.149 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2371.200S 2018-03-23T11:49:46.000+01:00 -18.84733 -18.75349 -14.05418 -9.99067 -9.98594 -9.95427 -9.94802 -9.94352 -9.92791 -9.92541 -9.92465 -9.92413 -9.92268 -9.92233 -9.91257 -9.90068 -9.89416 -9.88613 -1.03837 -0.94825 -0.82031 -0.79701 -0.75317 -0.73542 -0.69307 -0.69001 -0.68263 -0.63617 -0.62784 -0.58826 -0.58110 -0.55720 -0.53557 -0.50428 -0.48786 -0.46887 -0.45042 -0.43129 -0.42668 -0.42194 -0.41361 -0.40873 -0.40278 -0.39429 -0.39090 -0.38484 -0.37353 -0.36306 -0.35195 -0.34603 -0.33997 -0.33657 -0.32964 -0.32802 -0.31709 -0.31517 -0.30963 -0.30775 -0.29760 -0.27433 -0.26195 -0.26087 -0.24383 -0.21836 -0.19697 -0.09285 -0.06639 -0.05472 -0.03073 0.00634 0.01363 0.06004 0.07762 0.09052 0.09637 0.09734 0.10371 0.10915 0.11234 0.11661 0.12066 0.12642 0.13247 0.14193 0.14817 0.15171 0.15786 0.16282 0.16607 0.18002 0.18028 0.18742 0.19468 0.20032 0.20303 0.20516 0.21126 0.21584 0.22852 0.23153 0.24152 0.24911 0.25605 0.26220 0.26912 0.27439 0.28346 0.28915 0.29817 0.30793 0.31277 0.31481 0.32170 0.33229 0.34223 0.34687 0.34969 0.35238 0.36171 0.36520 0.37179 0.37506 0.37837 0.38367 0.38901 0.39420 0.41343 0.41672 0.43105 0.43329 0.44245 0.45851 0.46458 0.46846 0.47796 0.48094 0.48923 0.49968 0.51090 0.51334 0.54131 0.55292 0.56985 0.58385 0.58897 0.59705 0.60446 0.62412 0.63826 0.64297 0.65036 0.66260 0.68551 0.70828 0.71994 0.73045 0.77775 0.78922 0.81617 0.82863 0.86341 0.88220 0.88605 0.91042 0.92376 0.92919 0.94339 0.95253 0.98075 0.98754 1.00589 1.01308 1.03662 1.04166 1.08794 1.09523 1.11040 1.12456 1.12803 1.14741 1.15390 1.17004 1.18522 1.19495 1.22051 1.23166 1.25890 1.27076 1.31173 1.33069 1.38856 1.40328 1.45906 1.48876 1.68545 1.77328 22.29654 22.43787 22.46542 22.51021 22.53803 22.58359 22.60009 22.62216 22.63116 22.64943 22.66068 22.67301 22.70193 22.73765 22.76619 31.51077 41.51287 41.54190 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 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.234442 -0.203639 -0.076199 0.160689 -0.507627 0.218592 -0.716420 -0.705720 -0.504636 0.192866 0.242080 -0.754874 0.282775 -0.363761 -0.346135 -0.241030 -0.231666 -0.233665 0.243379 0.216439 0.225083 0.238148 0.218944 0.211347 0.225527 0.233444 0.258286 0.253548 0.228965 0.271884 0.227160 0.270085 0.231952 0.233886 0.234734 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C C C C C C C C C C -0.234442 -0.203639 -0.076199 0.160689 -0.047809 0.218592 -0.034245 -0.035401 -0.246350 0.192866 0.242080 -0.000477 0.282775 -0.136601 -0.076050 -0.009078 0.002219 0.001070 0.00000 1.67681676e+00 -6.89941478e-01 -1.22554196e+00 2.71641961e+02 1.69969171e+01 1.19054056e+02 -6.23601748e+00 1.06869871e+01 1.51046298e+02 -5.7238 -0.0004 0.0004 0.0007 4.6673 9.9215 23.4692 30.1800 39.1064 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 22.4565 30.1286 39.0604 63.7660 79.0064 86.6615 124.6635 146.5063 185.8465 194.5119 221.0383 237.8704 254.9907 268.5229 281.6097 341.7083 372.5468 389.8187 399.5667 403.8261 444.5479 474.0387 488.0493 514.2966 563.5428 599.0668 614.1631 650.7815 680.1463 693.3056 711.5426 775.2038 779.1602 816.7376 832.6262 836.0378 854.6739 896.3579 916.8303 926.3307 932.4614 942.0328 966.1012 983.5620 988.5761 995.9035 1002.6827 1003.2622 1010.8687 1027.8564 1032.0286 1081.3871 1115.0711 1157.4715 1160.8431 1176.1620 1185.2854 1193.6538 1234.4258 1243.1830 1271.6957 1301.1871 1325.6970 1374.4396 1376.4770 1382.7400 1389.7709 1401.9165 1414.4152 1440.0717 1441.3088 1445.8058 1455.5325 1462.9476 1464.9318 1476.7148 1479.3740 1491.1455 1573.2535 1590.1736 1618.3271 1623.8718 2979.0364 2979.6412 2987.3663 2995.5668 3064.6669 3067.1897 3077.8991 3084.4146 3094.4997 3098.8591 3117.7199 3130.0885 3138.1022 3150.1576 3162.3108 3173.4678 3233.5776 4.1630 5.3965 4.5489 4.1847 3.6572 4.4789 3.6790 1.5248 2.0679 3.4128 1.0519 2.8563 2.4738 1.4182 3.0367 3.9130 3.3598 3.4060 2.7987 3.1416 3.0279 3.9214 4.1192 3.4171 3.3930 3.0835 6.3783 4.9523 6.0014 1.7854 3.2178 1.7215 3.2437 4.7708 3.3042 1.7397 1.2614 1.9029 8.2863 2.2168 1.4292 1.5077 4.4028 1.3847 6.1548 1.3975 3.6745 1.3380 1.6580 1.5570 1.9166 1.5957 1.6973 1.6201 2.6511 1.0588 2.7405 1.1182 2.8539 4.2990 1.9385 1.4222 1.3762 2.0560 2.0612 1.2453 6.4236 1.5368 2.3014 1.3535 1.6306 1.0996 1.0562 1.0563 1.0560 1.8588 1.1320 1.1837 6.3436 6.7875 6.1315 7.4395 1.0388 1.0351 1.0583 1.0364 1.0966 1.0991 1.0998 1.1006 1.1003 1.0994 1.1008 1.0853 1.0883 1.0934 1.0965 1.1006 1.0984 0.0012 0.0029 0.0041 0.0100 0.0135 0.0198 0.0337 0.0193 0.0421 0.0761 0.0303 0.0952 0.0948 0.0602 0.1419 0.2692 0.2747 0.3049 0.2633 0.3019 0.3526 0.5192 0.5781 0.5325 0.6349 0.6520 1.4175 1.2357 1.6357 0.5056 0.9599 0.6095 1.1602 1.8750 1.3496 0.7164 0.5429 0.9008 4.1038 1.1208 0.7322 0.7883 2.4211 0.7892 3.5439 0.8166 2.1766 0.7935 0.9982 0.9692 1.2027 1.0994 1.2434 1.2788 2.1048 0.8630 2.2684 0.9387 2.5622 3.9146 1.8470 1.4187 1.4250 2.2884 2.3010 1.4028 7.3099 1.7795 2.7127 1.6538 1.9957 1.3543 1.3184 1.3320 1.3352 2.3883 1.4597 1.5508 9.2509 10.1122 9.4612 11.5584 5.4315 5.4144 5.5648 5.4794 6.0682 6.0920 6.1389 6.1694 6.2076 6.2204 6.3040 6.2647 6.3145 6.3928 6.4605 6.5304 6.7664 0.2982 0.2407 3.8403 7.6688 0.1758 0.6663 0.3463 0.7521 1.2123 2.7412 0.1025 1.7556 0.2284 0.3374 0.6791 0.0868 0.9403 1.6810 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