Gaussian 09 GINC-KIMIK2069 CBGUSER 000256478 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 146.12439999999998 0 1 AuxInfo=1/0/N:10,5,6,11,12,9,7,3,4,8,2,1/E:(2,3)(4,5)/rA:37NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s1s4;s7;s9;s1;s1;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14461.inp" -scrdir="/scratch/" chk=000256478.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 000256478 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 14 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 1 14.0030740 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 1.0078250 2 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 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 11 12 3 4 5 6 7 13 14 8 15 16 17 18 19 20 21 22 9 23 24 25 26 10 27 28 29 30 31 32 33 34 35 36 37 1.5028 1.4936 1.4945 1.5558 1.5493 1.5391 1.5438 1.5333 1.1068 1.1067 1.5365 1.1067 1.1107 1.0952 1.0945 1.0943 1.094 1.0944 1.0944 1.5356 1.1086 1.1068 1.1102 1.1121 1.5273 1.1075 1.1074 1.0958 1.0955 1.0961 1.1023 1.0994 1.1014 1.1017 1.1017 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 8 8 11 3 3 3 4 4 5 2 2 2 7 7 13 2 2 2 8 8 15 2 2 2 17 17 18 2 2 2 20 20 21 3 3 3 9 9 23 1 1 1 4 4 25 7 7 7 10 10 27 9 9 9 29 29 30 1 1 1 32 32 33 1 1 1 35 35 36 1 1 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 12 4 5 6 5 6 6 7 13 14 13 14 14 8 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 23 24 23 24 24 4 25 26 25 26 26 10 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 111.2192 110.2929 109.9645 108.9332 110.1033 107.6331 110.9652 110.0773 109.0676 114.2476 108.9597 108.9698 109.5233 109.2493 105.5265 114.1046 109.3029 109.4661 109.7384 108.7313 105.1089 111.4174 111.3513 111.6413 107.5396 107.2921 107.3703 111.5675 111.4328 111.4597 107.6383 107.3643 107.1448 111.4141 110.0648 110.0314 109.7912 109.7113 105.6686 109.1047 112.976 108.2235 110.4643 109.3078 106.6661 111.6658 109.8813 109.8817 109.6785 109.7237 105.8436 111.6039 111.2137 111.5617 107.4607 107.3322 107.4418 108.9755 114.9576 108.8892 108.2466 107.0681 108.4232 108.8781 108.9759 115.0527 106.8609 108.5301 108.2389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 11 11 11 12 12 12 8 8 8 12 12 12 8 8 8 11 11 11 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 23 23 23 24 24 24 7 7 7 27 27 27 28 28 28 1 1 1 1 1 1 1 1 1 1 1 1 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 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 25 26 4 25 26 32 33 34 32 33 34 35 36 37 35 36 37 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 9 23 24 9 23 24 9 23 24 1 25 26 1 25 26 1 25 26 10 27 28 10 27 28 10 27 28 29 30 31 29 30 31 29 30 31 -75.8155 47.4651 165.3402 161.9033 -74.8161 43.059 58.9586 -62.7254 175.4263 -178.5704 59.7457 -62.1026 -62.0347 -178.2495 60.0105 174.9484 58.7336 -63.0064 -62.9232 59.9164 174.5858 58.9715 -178.189 -63.5196 177.7463 -59.4141 55.2553 -179.5392 -56.2589 58.3689 59.0902 -177.6295 -63.0017 -61.7421 61.5382 176.166 -69.0239 51.0363 171.0334 51.657 171.7172 -68.2857 173.0837 -66.8561 53.141 61.4155 -58.9284 -178.5712 -57.1828 -177.5267 62.8305 -179.1477 60.5083 -59.1344 174.8971 52.8615 -63.1916 52.3641 -69.6715 174.2754 -62.7644 175.2 59.1469 -174.2684 60.9686 -56.1025 62.6875 -62.0754 -179.1465 -51.774 -176.5369 66.3919 179.4736 -58.591 57.4806 -58.3328 63.6026 179.6742 57.3772 179.3126 -64.6158 -60.186 179.8213 59.8811 177.7618 57.7691 -62.1711 61.898 -58.0947 -178.0349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 222 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= 7503 NPrTT= 36373 LenC2= 7001 LenP2D= 22994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.07D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00195 0.00232 0.00267 0.00297 0.00371 0.00405 0.00425 0.00444 0.00458 0.00573 0.01890 0.03281 0.03387 0.03481 0.03510 0.04358 0.04654 0.04733 0.04770 0.04805 0.04847 0.05214 0.05331 0.05353 0.05386 0.05472 0.05479 0.05492 0.05568 0.05611 0.06807 0.06872 0.07191 0.07284 0.08321 0.08398 0.08837 0.09078 0.09276 0.12095 0.12257 0.12573 0.12692 0.12735 0.14598 0.15175 0.15748 0.15923 0.15979 0.16000 0.16000 0.16000 0.16000 0.16008 0.16010 0.16026 0.16037 0.16077 0.16092 0.16170 0.16543 0.17841 0.19265 0.21863 0.22407 0.23432 0.23511 0.24735 0.27679 0.28042 0.28590 0.28754 0.28913 0.29152 0.29515 0.30196 0.32199 0.32483 0.32620 0.32694 0.32834 0.32869 0.32874 0.32939 0.32954 0.33014 0.33170 0.33384 0.33419 0.33511 0.33525 0.33612 0.33788 0.34098 0.34136 0.34190 0.34295 0.34306 0.34329 0.34347 0.34396 0.34586 0.35029 0.37616 RFO step: Lambda=-3.86048146D-09. 1 2 0.00070188 0.00000035 0.00000027 0.00000001 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 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.80938 2.79150 2.79185 2.95810 2.95343 2.93555 2.93725 2.92153 2.10024 2.10002 2.91775 2.09649 2.09206 2.08861 2.09168 2.08946 2.09212 2.09196 2.08832 2.92354 2.09418 2.09497 2.11962 2.09119 2.91759 2.09676 2.09669 2.09101 2.08950 2.09103 2.08396 2.11965 2.08788 2.08797 2.08832 2.11886 1.97748 1.94654 1.94428 1.90294 1.91916 1.87408 1.93663 1.92832 1.90170 2.04244 1.88828 1.88449 1.89512 1.89155 1.85321 2.02008 1.87998 1.90878 1.91489 1.86666 1.86810 1.94859 1.92882 1.94617 1.88463 1.87844 1.87420 1.93882 1.92845 1.95047 1.88167 1.88400 1.87778 1.96135 1.92436 1.92067 1.89720 1.89831 1.85885 1.96552 1.93631 1.86393 1.92115 1.90638 1.86685 1.97139 1.90533 1.90567 1.91207 1.91220 1.85343 1.93677 1.94710 1.93693 1.88147 1.87732 1.88145 1.92748 1.97396 1.90853 1.88622 1.88029 1.88461 1.91430 1.91500 1.98129 1.88484 1.88360 1.88212 -1.13082 1.03141 3.05983 2.94186 -1.17909 0.84933 1.06399 -1.05231 3.13015 -3.00750 1.15939 -0.94134 -0.99349 -3.06121 1.11494 3.06119 0.99347 -1.11356 -1.06310 1.08306 3.08178 1.06378 -3.07325 -1.07453 3.13050 -1.00653 0.99219 -3.02991 -0.88013 1.14430 1.13701 -2.99640 -0.97197 -0.97423 1.17555 -3.08320 -1.19924 0.89873 2.98197 0.90746 3.00543 -1.19452 3.03432 -1.15089 0.93234 1.09846 -0.98912 -3.07944 -0.97485 -3.06244 1.13043 -3.10675 1.08885 -1.00147 -3.12317 1.04055 -1.00489 1.01738 -1.10209 3.13566 -0.98851 -3.10798 1.12977 -2.90943 1.20316 -0.84161 1.24244 -0.92816 -2.97292 -0.77789 -2.94849 1.28993 -3.13863 -1.00688 1.01238 -1.00371 1.12804 -3.13588 1.01354 -3.13790 -1.11863 -1.04438 3.14043 1.04198 3.11084 1.01247 -1.08599 1.08413 -1.01424 -3.11270 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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0.00015 0.00014 0.00014 0.00014 0.00013 0.00013 0.00005 0.00005 0.00006 0.00005 0.00006 0.00006 0.00004 0.00003 0.00004 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00027 0.00024 0.00026 0.00026 0.00024 0.00025 0.00027 0.00024 0.00025 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 -0.00007 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00005 0.00005 0.00005 0.00003 0.00004 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00003 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 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0.00003 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00005 0.00004 0.00002 0.00002 0.00001 -0.00001 0.00004 0.00002 0.00002 0.00006 0.00003 0.00004 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00066 0.00065 0.00063 0.00066 0.00064 0.00062 0.00065 0.00064 0.00062 0.00050 0.00047 0.00041 0.00052 0.00049 0.00043 0.00049 0.00047 0.00041 0.00010 0.00011 0.00009 0.00009 0.00010 0.00008 0.00012 0.00012 0.00011 -0.00018 -0.00018 -0.00018 -0.00018 -0.00018 -0.00017 -0.00020 -0.00020 -0.00020 0.00068 0.00070 0.00070 0.00068 0.00070 0.00070 0.00069 0.00071 0.00072 -0.00017 -0.00017 -0.00016 -0.00015 -0.00015 -0.00013 -0.00013 -0.00013 -0.00011 0.00032 0.00033 0.00032 0.00030 0.00030 0.00030 0.00028 0.00029 0.00028 0.00007 0.00006 0.00005 0.00006 0.00005 0.00004 0.00005 0.00004 0.00003 2.80937 2.79149 2.79184 2.95809 2.95344 2.93558 2.93728 2.92156 2.10024 2.10002 2.91776 2.09649 2.09206 2.08860 2.09167 2.08945 2.09211 2.09196 2.08832 2.92355 2.09417 2.09496 2.11961 2.09119 2.91761 2.09675 2.09668 2.09100 2.08950 2.09103 2.08396 2.11964 2.08788 2.08797 2.08831 2.11886 1.97748 1.94654 1.94430 1.90294 1.91915 1.87407 1.93663 1.92833 1.90171 2.04246 1.88827 1.88448 1.89510 1.89157 1.85320 2.02009 1.87997 1.90877 1.91487 1.86673 1.86806 1.94861 1.92882 1.94617 1.88463 1.87843 1.87419 1.93884 1.92844 1.95048 1.88166 1.88398 1.87778 1.96136 1.92434 1.92069 1.89718 1.89830 1.85885 1.96554 1.93631 1.86392 1.92113 1.90640 1.86684 1.97139 1.90534 1.90565 1.91207 1.91221 1.85344 1.93677 1.94712 1.93692 1.88146 1.87731 1.88145 1.92748 1.97399 1.90852 1.88622 1.88028 1.88459 1.91429 1.91500 1.98131 1.88483 1.88359 1.88213 -1.13078 1.03145 3.05985 2.94188 -1.17908 0.84932 1.06403 -1.05229 3.13017 -3.00745 1.15942 -0.94130 -0.99348 -3.06120 1.11493 3.06118 0.99346 -1.11359 -1.06244 1.08371 3.08240 1.06443 -3.07261 -1.07391 3.13115 -1.00589 0.99281 -3.02941 -0.87966 1.14471 1.13753 -2.99591 -0.97153 -0.97373 1.17601 -3.08280 -1.19914 0.89884 2.98206 0.90755 3.00553 -1.19444 3.03444 -1.15077 0.93245 1.09828 -0.98930 -3.07962 -0.97503 -3.06262 1.13025 -3.10695 1.08865 -1.00166 -3.12249 1.04124 -1.00419 1.01806 -1.10139 3.13636 -0.98781 -3.10726 1.13049 -2.90960 1.20299 -0.84176 1.24229 -0.92831 -2.97306 -0.77802 -2.94862 1.28981 -3.13831 -1.00655 1.01271 -1.00341 1.12835 -3.13558 1.01382 -3.13761 -1.11835 -1.04431 3.14049 1.04203 3.11089 1.01251 -1.08595 1.08418 -1.01420 -3.11267 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.003550 0.000702 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.497368e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 11 12 3 4 5 6 7 13 14 8 15 16 17 18 19 20 21 22 9 23 24 25 26 10 27 28 29 30 31 32 33 34 35 36 37 1.4867 1.4772 1.4774 1.5654 1.5629 1.5534 1.5543 1.546 1.1114 1.1113 1.544 1.1094 1.1071 1.1052 1.1069 1.1057 1.1071 1.107 1.1051 1.5471 1.1082 1.1086 1.1217 1.1066 1.5439 1.1096 1.1095 1.1065 1.1057 1.1065 1.1028 1.1217 1.1049 1.1049 1.1051 1.1213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 8 8 11 3 3 3 4 4 5 2 2 2 7 7 13 2 2 2 8 8 15 2 2 2 17 17 18 2 2 2 20 20 21 3 3 3 9 9 23 1 1 1 4 4 25 7 7 7 10 10 27 9 9 9 29 29 30 1 1 1 32 32 33 1 1 1 35 35 36 1 1 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 12 4 5 6 5 6 6 7 13 14 13 14 14 8 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 23 24 23 24 24 4 25 26 25 26 26 10 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 113.301 111.5287 111.3991 109.0306 109.96 107.3771 110.9607 110.4844 108.9594 117.0231 108.1904 107.9734 108.5825 108.3778 106.181 115.7421 107.715 109.365 109.7149 106.9519 107.0343 111.6461 110.5135 111.5071 107.9812 107.6265 107.3835 111.086 110.4918 111.7536 107.8119 107.9451 107.5891 112.3769 110.2579 110.0462 108.7013 108.7651 106.5044 112.6158 110.9423 106.7953 110.074 109.2276 106.9626 112.9522 109.1674 109.187 109.5533 109.5611 106.194 110.9688 111.5607 110.9777 107.8001 107.5624 107.7992 110.4363 113.0994 109.351 108.0724 107.7326 107.9799 109.6811 109.7212 113.5196 107.9932 107.9226 107.8377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 11 11 11 12 12 12 8 8 8 12 12 12 8 8 8 11 11 11 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 23 23 23 24 24 24 7 7 7 27 27 27 28 28 1 1 1 1 1 1 1 1 1 1 1 1 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 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 4 25 26 4 25 26 32 33 34 32 33 34 35 36 37 35 36 37 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 9 23 24 9 23 24 9 23 24 1 25 26 1 25 26 1 25 26 10 27 28 10 27 28 10 27 28 29 30 31 29 30 31 29 30 -64.7913 59.0956 175.3153 168.5563 -67.5568 48.6629 60.9619 -60.2926 179.3444 -172.3173 66.4282 -53.9347 -56.9227 -175.3946 63.8814 175.3934 56.9215 -63.8025 -60.9111 62.0547 176.5727 60.95 -176.0842 -61.5662 179.3644 -57.6698 56.8483 -173.601 -50.4279 65.5637 65.1458 -171.6811 -55.6896 -55.8192 67.3539 -176.6545 -68.7117 51.4935 170.854 51.9935 172.1987 -68.4408 173.8536 -65.9411 53.4193 62.9374 -56.6726 -176.439 -55.8549 -175.4649 64.7687 -178.0034 62.3866 -57.3797 -178.9444 59.619 -57.5758 58.2916 -63.145 179.6601 -56.6374 -178.074 64.7312 -166.6978 68.936 -48.2205 71.1867 -53.1794 -170.3359 -44.5699 -168.936 73.9074 -179.8303 -57.6899 58.0053 -57.5084 64.632 -179.6728 58.0714 -179.7882 -64.093 -59.8385 179.9337 59.7009 178.2378 58.01 -62.2228 62.1159 -58.1119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 146.12439999999998 AuxInfo=1/0/N:10,5,6,11,12,9,7,3,4,8,2,1/E:(2,3)(4,5)/rA:37NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s1s4;s7;s9;s1;s1;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.885195 0.000000 4.997188 1.555763 0.000000 2.476055 1.549335 2.526859 0.000000 4.389893 1.539051 2.536740 2.544695 0.000000 4.469685 1.543843 2.501798 2.534982 2.510890 0.000000 5.299459 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2.209023 2.784186 2.785787 3.506746 1.107100 4.251755 3.349693 5.203554 6.635755 4.840694 5.630746 2.502423 3.076364 2.611491 3.818150 4.379290 3.842884 3.764657 0.000000 5.587905 2.201397 2.722113 3.527009 2.794130 1.107020 4.194824 4.128119 5.118447 6.559510 6.146888 6.459777 3.002896 2.422893 3.806893 4.367112 3.835611 2.636335 3.083330 1.789122 0.000000 4.253954 2.215931 3.501105 2.867069 2.771301 1.105091 4.833430 2.796706 6.068760 7.390352 4.938935 4.894017 3.742613 3.703112 3.298893 3.852178 3.772682 3.180283 2.515776 1.789077 1.784961 0.000000 4.772271 2.921216 2.191952 2.803414 3.543051 4.315066 1.108190 4.256651 2.172770 2.791436 4.996454 6.167198 2.533232 3.095709 2.876572 2.230257 3.150604 4.049693 4.476662 4.496790 4.796060 5.089413 0.000000 5.624445 2.902893 2.189554 3.505778 2.804243 4.296543 1.108609 4.826415 2.173911 2.797044 6.215166 6.846181 3.096423 2.537924 3.978361 3.044825 2.300123 2.921329 3.859823 4.831221 4.447763 5.044519 1.776270 0.000000 2.158774 2.970896 4.318446 2.197935 3.714455 2.828891 5.251525 1.121655 6.624255 7.714970 2.754704 2.791133 4.362818 5.030499 2.487320 3.080850 4.245972 4.620701 3.380020 2.895054 3.891405 2.341501 4.994385 5.567367 0.000000 2.094156 2.794154 4.273337 2.175755 2.768666 3.273077 4.878705 1.106611 6.402938 7.299790 3.397599 2.569742 4.733537 4.946829 3.089454 2.564787 3.022097 3.796156 2.220572 3.846284 4.169453 2.796690 4.649061 4.841155 1.790797 0.000000 6.911896 4.278596 2.791079 4.672708 5.133080 5.152086 2.179846 6.213650 1.109555 2.182083 6.852890 8.352840 2.547125 3.085166 4.345017 4.524739 5.062547 5.190958 6.183527 5.042095 5.254251 6.194393 2.528929 3.089376 6.642413 6.709920 0.000000 7.526165 4.270032 2.793875 5.126883 4.657039 5.142443 2.180077 6.618998 1.109523 2.182159 7.786709 8.866762 3.112746 2.532394 5.143253 4.977015 4.582969 4.372321 5.755892 5.348499 4.945474 6.163004 3.088566 2.526683 7.086446 6.846432 1.774492 0.000000 7.730317 5.396613 4.280021 5.795565 5.399047 6.708052 2.843551 7.190880 2.197905 1.106513 8.074517 9.021709 4.796502 4.446595 5.990381 5.154516 4.784585 5.354068 6.442268 7.052925 6.755988 7.565208 3.154408 2.610951 7.969317 7.312744 3.108420 2.548074 0.000000 8.562261 6.156672 4.769359 6.525847 6.529099 7.278001 3.540844 8.029615 2.204772 1.105717 8.631441 9.959851 4.910619 4.896083 6.424579 6.029884 6.108097 6.463804 7.617709 7.379518 7.291836 8.261566 3.808331 3.813314 8.674054 8.349644 2.530091 2.530836 1.787461 0.000000 7.128501 5.402623 4.277702 5.394346 5.816140 6.714917 2.842619 6.816094 2.198028 1.106527 7.171202 8.512570 4.447828 4.784809 5.315537 4.715167 5.247282 6.044321 6.828289 6.821620 6.986176 7.590246 2.604043 3.160771 7.573720 7.183060 2.548812 3.108573 1.785406 1.787463 0.000000 2.129752 4.225797 4.792140 2.719555 5.241175 4.856838 5.005569 2.750727 6.103761 6.784741 1.102783 3.397577 4.524904 5.861771 2.234109 2.770975 5.221644 6.239864 5.412219 4.568764 5.916135 4.994867 4.179532 5.584918 3.131786 3.755726 5.897599 6.964604 7.253923 7.675582 6.228747 0.000000 2.177240 4.855770 5.754923 3.497040 5.841027 4.989506 6.331614 2.794497 7.510847 8.371585 1.121672 2.802664 5.454679 6.704541 3.119667 3.949312 6.064174 6.833880 5.714883 4.618026 6.086813 4.796941 5.676855 6.869908 2.601440 3.762948 7.279095 8.244880 8.818059 9.265443 7.915615 1.800483 0.000000 2.117646 5.579713 6.388936 4.034298 6.327520 6.136203 6.556960 3.421852 7.740828 8.296158 1.104859 2.639318 6.235107 7.438192 3.846178 3.990809 6.234805 7.403761 6.245231 5.943987 7.234935 6.000865 5.693066 6.972164 3.762297 4.203494 7.615483 8.613322 8.659365 9.225826 7.659770 1.782989 1.801100 0.000000 2.122024 5.045827 6.434192 4.047801 4.943990 5.486668 6.804979 2.675947 8.321032 8.997497 3.395767 1.104904 6.801677 7.203021 4.722501 4.112733 4.917150 5.969115 4.287568 5.889576 6.420641 4.865971 6.322714 6.726663 3.142746 2.312170 8.602304 8.904189 8.975138 10.076392 8.672410 4.228137 3.818699 3.639316 0.000000 2.122671 5.960380 7.159815 4.626264 6.192453 6.452159 7.404939 3.406279 8.818783 9.388317 2.668441 1.105090 7.317171 8.080807 4.966265 4.588139 6.083382 7.279219 5.737601 6.594928 7.496160 5.970437 6.701757 7.504466 3.802648 3.580510 8.944360 9.560577 9.501559 10.428081 8.875856 3.646788 3.140675 2.385874 1.787845 0.000000 2.182196 5.384883 6.744562 4.277545 5.728866 5.454729 7.358044 2.796516 8.795851 9.633116 2.787557 1.121253 6.839382 7.543757 4.589833 4.661587 5.944351 6.736928 5.131261 5.549378 6.472075 4.784258 6.849112 7.529451 2.673362 2.984737 8.861130 9.398552 9.800482 10.654339 9.281834 3.821562 2.686020 3.070730 1.800139 1.799319 0.000000 1.2468395 0.3661123 0.3190479 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= 168 168 168 168 168 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= 7503 NPrTT= 36373 LenC2= 6986 LenP2D= 22875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.16D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -487.825113421935 -487.944870928695 -0.119757506760 -488.196723861782 -0.251852933087 -488.196470734818 0.000253126964 -488.198393991117 -0.001923256299 -488.198440105874 -0.000046114757 -488.198445627526 -0.000005521652 -488.198524083786 -0.000078456260 -488.198524382971 -0.000000299185 -488.198524384470 -0.000000001499 -488.198524424275 -0.000000039806 -488.198524424535 -0.000000000260 -488.198524424598 -0.000000000063 -488.198524424609 -0.000000000012 -488.198524425 14 4.857493157654e+02 -2.658986460000e+03 9.214786421204e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247764. IVT= 107364 IEndB= 107364 NGot= 402653184 MDV= 296905441 LenX= 296905441 LenY= 296876100 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.12219490e-01 2.82893426e-01 -1.57373140e-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 7 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 1 -0.013911612 0.013409096 -0.002819696 0.003318182 0.002618418 -0.007517916 -0.003589162 0.001680085 0.002441995 0.002262583 -0.000477646 0.002535691 -0.000312142 -0.001872094 0.001378369 -0.001794895 -0.000123386 0.002012411 0.001287226 0.000009147 -0.002095969 0.003605190 -0.013580800 0.006030981 -0.000099794 -0.000175812 0.000434330 0.004925057 -0.002689220 -0.001105159 0.011507901 -0.010436041 0.008699771 0.011105455 -0.012262890 0.003066160 -0.001126459 -0.002051381 -0.002137084 0.001492942 0.002117891 0.001264171 0.000698231 0.002191349 -0.002185125 -0.005416372 0.003068441 0.000981864 0.000965092 -0.005111697 0.004254686 0.005718079 0.005518468 -0.000047428 -0.006001950 0.003543480 0.001800388 0.000166287 -0.003125131 -0.007953217 0.005986444 0.005532076 0.001090035 -0.006248216 0.003144955 0.001949082 0.002865057 -0.000845837 -0.001435191 0.001910578 0.000471593 0.000409972 -0.004446857 0.000832842 -0.003100958 -0.000893461 -0.003701761 -0.003375099 -0.001284713 -0.000266843 -0.000902854 0.000160626 0.001590639 0.000489967 0.000791289 0.002751060 0.006300541 0.006421536 -0.002612185 -0.002145485 -0.004598863 -0.004925277 -0.000151853 -0.000202969 -0.000190858 -0.001350278 -0.006649443 0.009318636 -0.002846417 -0.001879135 -0.001781184 0.000116498 0.000588768 0.001633916 0.001862247 -0.001791166 -0.001939840 -0.001061216 -0.005529313 0.008737790 -0.004888214 0.013911612 0.004563876 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -488.203646794825 -488.203676411101 -0.000029616275 -488.203676335084 0.000000076016 -488.203676562685 -0.000000227601 -488.203676564469 -0.000000001783 -488.203676565523 -0.000000001054 -488.203676565537 -0.000000000014 -488.203676566 7 4.854115349065e+02 -2.645532631668e+03 9.149250238834e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247764. IVT= 107364 IEndB= 107364 NGot= 402653184 MDV= 296905441 LenX= 296905441 LenY= 296876100 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 -13.980756 -9.907205 -9.905001 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-0.02388 -0.02507 -0.02454 -0.06865 -0.04789 -0.15901 0.03796 -0.01863 -0.00756 0.00618 -0.02736 0.00889 0.00691 0.03230 1 N 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.15942 0.83090 0.83360 0.73686 0.96052 1.01165 1.03039 0.13344 0.19930 0.18311 1.17441 0.81399 0.72272 0.50594 0.85279 0.84889 0.84869 -0.01931 -0.05447 -0.09202 1.17434 0.81411 0.72276 0.65539 0.86780 0.88393 0.89082 0.09843 0.13883 0.18439 1.17430 0.81412 0.72251 0.65288 0.85545 0.88592 0.91557 0.06253 0.15258 0.22032 1.17426 0.81427 0.72334 0.72144 0.91455 0.91414 0.87347 0.23620 0.24200 0.15521 1.17427 0.81424 0.72385 0.71821 0.91455 0.88533 0.90002 0.22884 0.18706 0.21646 1.17429 0.81422 0.72334 0.62075 0.87107 0.88855 0.89724 0.08899 0.13475 0.17376 1.17435 0.81415 0.72883 0.64387 0.86373 0.81969 0.93743 0.07005 0.10036 0.24195 1.17431 0.81427 0.72351 0.61247 0.86855 0.88374 0.89592 0.09989 0.11396 0.16433 1.17426 0.81435 0.72475 0.68540 0.90776 0.88588 0.90516 0.21432 0.17626 0.21214 1.17430 0.81434 0.73336 0.69218 0.94693 0.90064 0.82727 0.22611 0.18674 0.12656 1.17431 0.81431 0.73458 0.68087 0.81906 0.93503 0.91636 0.11770 0.22472 0.19979 0.51375 0.29757 0.51372 0.29800 0.51624 0.27980 0.51257 0.26682 0.51218 0.26749 0.51099 0.27869 0.51240 0.28297 0.51135 0.27846 0.51099 0.28220 0.51318 0.26738 0.51574 0.27777 0.51523 0.28306 0.51269 0.29821 0.51804 0.26131 0.51411 0.29303 0.51418 0.29281 0.51095 0.27933 0.51150 0.27366 0.51090 0.27905 0.51572 0.24616 0.50815 0.30947 0.51341 0.26910 0.51394 0.26189 0.51344 0.26655 0.50873 0.30785 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 N 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 H -0.079177 0.398356 -0.430812 -0.456181 -0.768872 -0.762823 -0.386955 -0.394408 -0.350951 -0.700290 -0.628435 -0.616719 0.188683 0.188278 0.203966 0.220610 0.220333 0.210321 0.204626 0.210194 0.206812 0.219439 0.206488 0.201710 0.189097 0.220648 0.192857 0.193010 0.209720 0.214835 0.210049 0.238120 0.182383 0.217494 0.224167 0.220007 0.183420 0.00000 -1.21174446e-01 1.91430249e-01 -2.22782863e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3080 0.4866 -0.5663 0.8076 -76.8135 -80.8238 -79.8231 0.3004 0.7840 2.2800 2.3400 -1.6704 -0.6696 0.3004 0.7840 2.2800 -23.9152 -6.7933 0.0933 -2.9481 -2.1023 1.3206 -2.1052 -1.9530 -1.9863 -2.6327 -3689.3533 -1002.4163 -415.2358 72.5110 -22.3183 50.7761 -7.1892 -9.1831 -21.7333 -780.1121 -692.7382 -245.2944 7.1583 -0.0155 2.1404 0 -488.2036766 7.918E-9 5.171E-6 1.7397297,-1.241871,-0.4978587,0.2233188,0.5828926,1.695125 C01 [X(C11H25N1)] -0.1211744 0.1914302 -0.2227829 @ -0.000006546 -0.000001662 0.000001742 0.000002988 0.000001145 -0.000002861 -0.000006609 -0.000000831 -0.000001293 0.000000043 0.000001923 0.000002616 0.000001719 0.000007175 -0.000000843 0.000001497 -0.000001123 -0.000013906 0.000006061 -0.000001180 0.000001505 -0.000008824 0.000000409 -0.000003241 -0.000000027 -0.000006066 0.000006526 -0.000000196 -0.000002130 0.000006330 -0.000005594 0.000016556 -0.000001425 -0.000005030 0.000010733 -0.000014715 0.000000236 -0.000003925 0.000000794 0.000001219 -0.000003369 -0.000005150 0.000000832 -0.000007452 0.000002992 0.000004157 -0.000000112 -0.000002359 0.000000227 0.000008133 0.000001280 -0.000001390 0.000001874 -0.000006439 0.000005742 0.000003985 -0.000006792 0.000002217 -0.000001144 -0.000005673 -0.000001264 -0.000002674 -0.000009156 0.000000951 0.000000576 -0.000013034 0.000002227 -0.000000265 0.000005300 -0.000003027 0.000000520 0.000000426 0.000005186 -0.000002329 -0.000000097 -0.000003009 0.000004145 -0.000006873 0.000001055 -0.000004546 0.000005095 -0.000002241 -0.000004797 0.000001969 -0.000001500 0.000000199 0.000005897 0.000000395 -0.000006775 0.000011804 -0.000000071 -0.000000053 0.000010640 0.000003113 -0.000004297 0.000004285 0.000004018 -0.000012031 0.000005809 -0.000000612 -0.000002986 0.000006947 -0.000000821 0.000008386 0.000003754 -0.000000569 0.000005009 0.000004189 0.000003444 -0.000001020 0.000003958 146.12439999999998 AuxInfo=1/0/N:10,5,6,11,12,9,7,3,4,8,2,1/E:(2,3)(4,5)/rA:37NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s1s4;s7;s9;s1;s1;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000256478 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C11H25N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.12439999999998 0 1 AuxInfo=1/0/N:10,5,6,11,12,9,7,3,4,8,2,1/E:(2,3)(4,5)/rA:37NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s1s4;s7;s9;s1;s1;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22229.inp" -scrdir="/scratch/" chk=000256478-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 000256478 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 14 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 1 14.0030740 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 1.0078250 2 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 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| 0.000134 0.000037 0.095174 0.028492 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.226147e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 756.9923964874 170 388 170 49 49 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 0 146.12439999999998 AuxInfo=1/0/N:10,5,6,11,12,9,7,3,4,8,2,1/E:(2,3)(4,5)/rA:37NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s1s4;s7;s9;s1;s1;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.928695 0.000000 5.064563 1.565360 0.000000 2.521808 1.562888 2.547241 0.000000 4.415339 1.553428 2.554146 2.567638 0.000000 4.522275 1.554327 2.513882 2.561013 2.529433 0.000000 5.408299 2.653224 1.546009 3.132909 3.147221 3.955586 0.000000 1.486660 2.631102 3.967820 1.544006 3.181539 3.081078 4.619598 0.000000 6.817728 4.010106 2.569952 4.547066 4.548820 5.074162 1.547069 6.074974 0.000000 7.538218 5.228825 3.952826 5.539753 5.547972 6.459873 2.576824 7.016083 1.543924 0.000000 1.477196 4.567684 5.424168 3.053800 5.418921 5.046172 5.758609 2.475811 6.982215 7.694463 0.000000 1.477383 5.045710 6.346599 3.825917 5.274062 5.432916 6.750453 2.450471 8.207997 8.913147 2.440759 0.000000 5.195312 2.184438 1.111401 2.775132 3.505596 2.699609 2.172662 4.188598 2.787104 4.225752 5.258398 6.539418 0.000000 6.008375 2.181483 1.111284 3.502057 2.779584 2.689149 2.169894 4.788818 2.770612 4.215179 6.444822 7.206202 1.777226 0.000000 2.872197 2.174537 2.669554 1.109415 3.505390 2.833207 3.309562 2.184135 4.485959 5.532485 2.836304 4.262078 2.433412 3.684462 0.000000 2.623045 2.194461 2.820899 1.107069 2.768707 3.516743 2.817153 2.146236 4.262893 4.984936 3.212881 3.964462 3.203284 3.832131 1.782131 0.000000 4.406051 2.213898 2.889644 2.773164 1.105242 3.507266 2.906322 3.457827 4.342145 5.066727 5.450264 5.296985 3.896472 3.266971 3.755930 2.515048 0.000000 5.506929 2.200768 2.732969 3.529125 1.106870 2.824445 3.369761 4.221120 4.530504 5.577252 6.469088 6.339861 3.744443 2.499867 4.340164 3.754606 1.789423 0.000000 4.186849 2.212493 3.525270 2.902521 1.105698 2.736242 4.206211 2.942739 5.640204 6.618930 5.363656 4.761690 4.358925 3.747137 3.917429 3.223466 1.784443 1.782982 0.000000 4.643358 2.209023 2.784187 2.785788 3.506746 1.107100 4.251756 3.349693 5.203554 6.635755 4.840694 5.630746 2.502424 3.076364 2.611492 3.818150 4.379290 3.842884 3.764657 0.000000 5.587904 2.201396 2.722113 3.527009 2.794130 1.107019 4.194824 4.128118 5.118447 6.559510 6.146887 6.459776 3.002896 2.422893 3.806893 4.367111 3.835611 2.636335 3.083330 1.789121 0.000000 4.253954 2.215930 3.501105 2.867070 2.771301 1.105091 4.833431 2.796705 6.068759 7.390351 4.938935 4.894017 3.742613 3.703111 3.298893 3.852178 3.772682 3.180283 2.515775 1.789077 1.784961 0.000000 4.772272 2.921217 2.191953 2.803415 3.543051 4.315067 1.108190 4.256651 2.172770 2.791436 4.996454 6.167198 2.533233 3.095709 2.876573 2.230257 3.150603 4.049692 4.476663 4.496791 4.796060 5.089413 0.000000 5.624445 2.902894 2.189554 3.505778 2.804243 4.296544 1.108609 4.826415 2.173911 2.797044 6.215166 6.846181 3.096423 2.537925 3.978362 3.044825 2.300123 2.921329 3.859824 4.831221 4.447763 5.044519 1.776269 0.000000 2.158774 2.970896 4.318447 2.197935 3.714455 2.828891 5.251525 1.121655 6.624255 7.714971 2.754704 2.791133 4.362818 5.030499 2.487320 3.080850 4.245972 4.620702 3.380020 2.895055 3.891405 2.341501 4.994386 5.567368 0.000000 2.094156 2.794154 4.273338 2.175756 2.768667 3.273077 4.878706 1.106611 6.402938 7.299790 3.397599 2.569741 4.733537 4.946829 3.089454 2.564788 3.022097 3.796156 2.220572 3.846284 4.169453 2.796690 4.649062 4.841156 1.790797 0.000000 6.911896 4.278596 2.791079 4.672708 5.133080 5.152086 2.179847 6.213650 1.109555 2.182083 6.852889 8.352840 2.547125 3.085167 4.345018 4.524739 5.062547 5.190958 6.183527 5.042095 5.254252 6.194394 2.528929 3.089377 6.642413 6.709921 0.000000 7.526166 4.270033 2.793875 5.126883 4.657039 5.142443 2.180077 6.618998 1.109523 2.182159 7.786709 8.866762 3.112746 2.532395 5.143253 4.977016 4.582969 4.372321 5.755893 5.348499 4.945474 6.163004 3.088566 2.526683 7.086447 6.846433 1.774493 0.000000 7.730317 5.396612 4.280021 5.795564 5.399046 6.708052 2.843551 7.190880 2.197905 1.106513 8.074516 9.021708 4.796501 4.446595 5.990381 5.154516 4.784584 5.354068 6.442269 7.052925 6.755988 7.565208 3.154407 2.610951 7.969317 7.312745 3.108420 2.548074 0.000000 8.562262 6.156672 4.769359 6.525847 6.529099 7.278001 3.540844 8.029615 2.204772 1.105718 8.631441 9.959851 4.910619 4.896084 6.424579 6.029884 6.108097 6.463804 7.617709 7.379519 7.291836 8.261566 3.808330 3.813314 8.674055 8.349645 2.530091 2.530836 1.787461 0.000000 7.128501 5.402623 4.277702 5.394346 5.816140 6.714918 2.842619 6.816094 2.198029 1.106528 7.171201 8.512569 4.447828 4.784810 5.315537 4.715167 5.247282 6.044321 6.828290 6.821621 6.986176 7.590246 2.604043 3.160771 7.573721 7.183061 2.548812 3.108574 1.785406 1.787463 0.000000 2.129751 4.225796 4.792140 2.719554 5.241175 4.856838 5.005569 2.750727 6.103760 6.784741 1.102783 3.397577 4.524904 5.861771 2.234108 2.770975 5.221644 6.239864 5.412219 4.568764 5.916135 4.994867 4.179533 5.584919 3.131786 3.755726 5.897599 6.964604 7.253923 7.675582 6.228747 0.000000 2.177240 4.855770 5.754924 3.497040 5.841027 4.989506 6.331615 2.794497 7.510846 8.371585 1.121673 2.802664 5.454679 6.704541 3.119666 3.949312 6.064174 6.833880 5.714883 4.618026 6.086812 4.796941 5.676855 6.869908 2.601440 3.762949 7.279095 8.244880 8.818059 9.265443 7.915615 1.800483 0.000000 2.117647 5.579713 6.388937 4.034299 6.327520 6.136204 6.556960 3.421853 7.740828 8.296158 1.104860 2.639318 6.235107 7.438193 3.846178 3.990810 6.234805 7.403761 6.245232 5.943987 7.234935 6.000866 5.693067 6.972165 3.762297 4.203495 7.615484 8.613323 8.659365 9.225826 7.659771 1.782989 1.801100 0.000000 2.122024 5.045826 6.434192 4.047801 4.943989 5.486668 6.804979 2.675947 8.321032 8.997497 3.395767 1.104903 6.801677 7.203021 4.722501 4.112733 4.917150 5.969115 4.287568 5.889576 6.420640 4.865971 6.322714 6.726663 3.142746 2.312170 8.602304 8.904190 8.975137 10.076392 8.672410 4.228137 3.818700 3.639316 0.000000 2.122671 5.960380 7.159816 4.626264 6.192453 6.452160 7.404939 3.406280 8.818783 9.388317 2.668441 1.105091 7.317171 8.080806 4.966264 4.588139 6.083381 7.279219 5.737601 6.594928 7.496159 5.970438 6.701757 7.504466 3.802649 3.580510 8.944360 9.560578 9.501559 10.428081 8.875856 3.646788 3.140675 2.385874 1.787845 0.000000 2.182196 5.384882 6.744562 4.277544 5.728866 5.454730 7.358044 2.796516 8.795850 9.633116 2.787556 1.121252 6.839381 7.543757 4.589833 4.661587 5.944350 6.736928 5.131261 5.549378 6.472074 4.784258 6.849112 7.529451 2.673362 2.984737 8.861130 9.398552 9.800482 10.654339 9.281834 3.821562 2.686020 3.070730 1.800139 1.799319 0.000000 C11H25N 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 0 146.12439999999998 AuxInfo=1/0/N:10,5,6,11,12,9,7,3,4,8,2,1/E:(2,3)(4,5)/rA:37NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s1s4;s7;s9;s1;s1;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2468396 0.3661123 0.3190479 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= 7503 NPrTT= 36373 LenC2= 6986 LenP2D= 22875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.16D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -487.844629045545 -487.958099093064 -0.113470047519 -488.201536474478 -0.243437381414 -488.201081039946 0.000455434532 -488.203507285218 -0.002426245272 -488.203576476989 -0.000069191771 -488.203581345636 -0.000004868647 -488.203677200651 -0.000095855015 -488.203677479053 -0.000000278402 -488.203677475718 0.000000003335 -488.203677515494 -0.000000039775 -488.203677515802 -0.000000000309 -488.203677515885 -0.000000000083 -488.203677515891 -0.000000000006 -488.203677516 14 4.854115488919e+02 -2.645532638654e+03 9.149250157592e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248056. IVT= 107656 IEndB= 107656 NGot= 402653184 MDV= 296905149 LenX= 296905149 LenY= 296875808 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= 14535 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108151026. 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= 14535 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= 5.93D-15 1.00D-09 XBig12= 1.07D+02 2.06D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 5.93D-15 1.00D-09 XBig12= 7.55D+00 3.38D-01. 111 vectors produced by pass 2 Test12= 5.93D-15 1.00D-09 XBig12= 1.47D-02 1.35D-02. 110 vectors produced by pass 3 Test12= 5.93D-15 1.00D-09 XBig12= 1.40D-06 1.07D-04. 35 vectors produced by pass 4 Test12= 5.93D-15 1.00D-09 XBig12= 7.11D-11 7.07D-07. 3 vectors produced by pass 5 Test12= 5.93D-15 1.00D-09 XBig12= 2.76D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 481 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.229 -0.324 123.181 -1.025 0.568 112.630 196.739 2.873 192.181 -1.376 1.928 188.745 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1681.600S 2018-02-24T04:36:53.000+01:00 -13.98075 -9.90720 -9.90500 -9.90308 -9.90207 -9.88425 -9.88082 -9.87976 -9.87877 -9.87586 -9.87399 -9.87341 -0.82592 -0.74126 -0.70051 -0.65554 -0.63191 -0.62797 -0.60749 -0.57880 -0.55722 -0.51149 -0.50836 -0.46267 -0.41939 -0.41395 -0.41207 -0.39530 -0.38405 -0.37987 -0.37334 -0.36473 -0.35289 -0.34042 -0.33669 -0.32866 -0.32299 -0.31662 -0.31275 -0.30939 -0.30015 -0.29069 -0.28849 -0.28378 -0.27025 -0.26281 -0.25881 -0.25183 -0.15200 0.07665 0.07868 0.08988 0.10546 0.10850 0.11257 0.11553 0.11824 0.11902 0.12675 0.13405 0.14168 0.14626 0.15027 0.15342 0.15760 0.16849 0.17553 0.17769 0.18090 0.18484 0.18575 0.18778 0.19430 0.19697 0.19977 0.20897 0.21572 0.22499 0.23211 0.24297 0.24531 0.24975 0.25134 0.25552 0.26571 0.27025 0.27912 0.28945 0.29371 0.31149 0.31562 0.32516 0.32989 0.33276 0.33871 0.34323 0.35359 0.36839 0.37673 0.38380 0.39089 0.40338 0.41149 0.42013 0.43126 0.44323 0.45968 0.48693 0.49203 0.50678 0.51691 0.52917 0.53466 0.56307 0.58628 0.61722 0.63542 0.67680 0.73022 0.75009 0.81199 0.85053 0.86790 0.89951 0.90670 0.94607 0.95217 0.96337 0.96617 1.00364 1.01553 1.02722 1.03045 1.04174 1.04799 1.06563 1.08216 1.08588 1.08921 1.10133 1.11146 1.12416 1.13974 1.16030 1.18181 1.19246 1.19364 1.20949 1.22610 1.25760 1.27832 1.31296 1.31691 1.32918 1.37167 1.42250 1.49760 1.55234 22.48365 22.54142 22.57178 22.60225 22.62265 22.63316 22.65257 22.67473 22.69004 22.69752 22.71891 31.54468 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 N 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 H -0.079224 0.398514 -0.430880 -0.456327 -0.768918 -0.762816 -0.387022 -0.394464 -0.350908 -0.700327 -0.628335 -0.616662 0.188704 0.188288 0.203999 0.220650 0.220323 0.210318 0.204634 0.210203 0.206803 0.219457 0.206514 0.201724 0.189143 0.220654 0.192861 0.193008 0.209732 0.214839 0.210057 0.238092 0.182342 0.217477 0.224140 0.220000 0.183406 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N C C C C C C C C C C C -0.079224 0.398514 -0.053888 -0.031678 -0.133643 -0.126352 0.021217 0.015334 0.034961 -0.065699 0.009575 0.010884 0.00000 -1.24279377e-01 1.73972022e-01 -2.34992703e-01 1.47229083e+02 -3.23789982e-01 1.23180548e+02 -1.02513685e+00 5.68431348e-01 1.12630374e+02 -7.7433 -0.0005 -0.0002 0.0002 8.0809 15.1692 30.3359 43.0134 56.0085 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 29.9616 42.9742 55.9864 63.5080 96.4672 114.2755 139.0216 162.5382 225.3748 226.6841 231.2260 238.5947 247.4794 260.8307 271.2109 290.3583 315.0369 339.4201 365.9534 392.2708 433.2228 456.6700 488.7497 530.8596 727.6903 746.1585 775.4090 784.6891 819.2170 893.3854 903.9347 908.7015 928.4773 964.0716 973.4267 1011.9295 1021.2086 1032.5028 1039.2385 1061.6828 1079.4647 1087.2457 1097.1589 1101.8773 1128.1732 1157.8232 1180.0611 1203.8962 1218.9825 1240.9440 1254.7910 1262.5109 1274.8460 1288.8922 1302.3265 1313.6316 1318.6976 1333.3789 1355.3905 1374.7156 1376.6652 1388.6198 1392.8714 1417.1683 1440.8268 1452.2225 1455.2759 1460.5288 1465.4552 1467.5618 1469.9922 1473.9969 1475.6158 1477.1908 1477.5960 1480.3979 1485.9628 1487.6549 1489.0337 1493.0671 2832.2144 2835.7463 2854.9024 2941.2092 2961.0022 2964.1693 2965.7179 2971.0187 2972.2820 2974.5717 2989.8106 3004.3431 3014.3840 3015.3463 3028.0917 3037.9297 3040.8772 3055.7854 3061.8162 3068.0512 3069.5639 3069.8314 3072.7985 3074.1294 3086.4649 2.1174 2.0126 2.5702 2.5728 2.6566 1.9471 2.7916 2.0685 1.6456 1.3467 1.1102 1.2210 1.2010 1.8557 1.2822 2.6254 2.2073 2.1696 2.3569 2.4171 2.1012 2.5078 2.6579 2.7499 1.0877 3.1806 1.2119 1.3480 3.4684 1.8847 1.8515 1.4860 1.4630 1.5450 1.4887 1.8614 1.7872 1.7003 2.5817 1.8807 2.2426 1.3268 1.7591 2.0546 1.4303 1.9090 2.1161 1.7106 2.4773 1.7426 1.7859 1.7848 1.5392 1.1351 1.2963 1.3682 1.3345 1.4588 1.5497 1.2351 1.3382 1.2153 1.2075 1.1441 1.1631 1.0771 1.0728 1.0514 1.0682 1.0521 1.0575 1.0589 1.0697 1.0496 1.0433 1.0796 1.0703 1.0645 1.0645 1.0610 1.0674 1.0587 1.0595 1.0587 1.0580 1.0487 1.0453 1.0387 1.0467 1.0483 1.0987 1.1008 1.0779 1.0786 1.0717 1.1028 1.1009 1.0992 1.0985 1.1007 1.0991 1.0989 1.0983 1.1007 1.1000 0.0011 0.0022 0.0047 0.0061 0.0146 0.0150 0.0318 0.0322 0.0492 0.0408 0.0350 0.0410 0.0433 0.0744 0.0556 0.1304 0.1291 0.1473 0.1860 0.2191 0.2324 0.3081 0.3741 0.4566 0.3393 1.0433 0.4293 0.4890 1.3715 0.8863 0.8913 0.7229 0.7431 0.8460 0.8311 1.1230 1.0981 1.0680 1.6428 1.2490 1.5396 0.9241 1.2476 1.4697 1.0726 1.5078 1.7362 1.4607 2.1688 1.5811 1.6567 1.6761 1.4739 1.1110 1.2954 1.3911 1.3673 1.5281 1.6773 1.3753 1.4943 1.3807 1.3802 1.3538 1.4227 1.3383 1.3386 1.3214 1.3516 1.3351 1.3463 1.3554 1.3724 1.3494 1.3420 1.3940 1.3924 1.3880 1.3905 1.3935 5.0444 5.0160 5.0880 5.3958 5.4653 5.4287 5.4170 5.4017 5.4482 5.4650 5.7864 5.8539 5.7706 5.7781 5.7899 5.9966 5.9976 6.0473 6.0674 6.1043 6.1018 6.1016 6.1101 6.1287 6.1739 0.2912 0.2604 0.0444 0.1711 0.0847 0.3297 0.1510 0.5455 0.3457 0.2780 0.0789 0.1614 0.3443 1.4273 0.0510 0.0114 0.5652 7.8410 1.0726 0.2681 0.2206 0.8469 3.1624 1.7511 9.3397 0.6200 0.6606 0.6164 17.6485 10.3398 4.5684 1.1968 0.7151 0.7327 2.3789 21.0434 6.9379 21.8803 5.6152 9.0438 1.6560 4.4630 7.8110 3.5072 8.3270 6.9167 5.1296 1.1878 15.5363 5.5671 0.8071 4.2312 3.2215 0.4021 3.6751 24.1335 0.8838 3.9595 1.2897 22.9853 8.8102 13.1102 13.7181 2.7997 2.5600 0.7635 3.1031 19.6811 0.1359 3.2378 8.5180 3.3801 3.2473 10.8010 12.2860 12.6852 13.9090 6.8509 14.3781 21.6329 55.9629 71.2959 240.4612 26.4488 16.8920 34.5129 37.5208 25.6295 52.0936 37.8767 13.6675 0.0355 27.6562 35.0933 40.7291 75.0507 19.8935 44.4532 38.1928 105.3343 8.3676 100.7270 52.3008 44.4048 43.0754 7 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 1 0.01 0.02 0.03 0.00 0.03 0.03 0.01 0.05 0.03 0.02 0.01 0.04 -0.01 0.04 0.02 -0.02 0.01 0.02 -0.04 -0.04 -0.05 0.00 0.01 -0.05 0.01 0.04 0.02 -0.07 -0.08 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