Gaussian 09 GINC-KIMIK2120 CBGUSER 000158243 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 238.17669999999987 0 1 AuxInfo=1/0/N:18,19,12,13,15,5,7,17,10,11,6,8,4,9,16,14,3,2,1/E:(1,2)(3,4)(9,10)/CRV:5.3,8.3,12.3,14.3,15.3,16.3/rA:44OONCCCCC3C3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s3;s10;s11;s1s9;s8;s2s14;s15s16;s12;s13;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s13;s13;s15;s17;s18;s18;s18;s19;s19;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6339.inp" -scrdir="/scratch/" chk=000158243.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000158243 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 17 18 18 18 19 19 19 14 43 16 44 4 10 11 5 6 20 7 21 22 8 23 24 9 25 26 9 15 14 12 27 28 13 29 30 18 31 32 19 33 34 16 17 35 17 36 37 38 39 40 41 42 1.366 0.973 1.3623 0.9726 1.4622 1.4628 1.4628 1.5296 1.535 1.097 1.529 1.0926 1.0984 1.5098 1.0983 1.0957 1.5079 1.0976 1.0968 1.4068 1.4033 1.4032 1.5266 1.0956 1.0935 1.5266 1.0938 1.096 1.521 1.0966 1.093 1.521 1.0928 1.0939 1.3944 1.3943 1.0874 1.3917 1.0867 1.0948 1.0947 1.0948 1.0949 1.0949 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 14 16 4 4 10 3 3 3 5 5 6 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 9 7 7 8 3 3 3 12 12 27 3 3 3 13 13 29 10 10 10 18 18 31 11 11 11 19 19 33 1 1 9 8 8 17 2 2 14 15 15 16 12 12 12 37 37 38 13 13 13 40 40 41 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 43 44 10 11 11 5 6 20 6 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 9 15 15 8 14 14 12 27 28 27 28 28 13 29 30 29 30 30 18 31 32 31 32 32 19 33 34 33 34 34 9 16 16 17 35 35 14 17 17 16 36 36 37 38 39 38 39 39 40 41 42 41 42 42 108.535 109.0472 110.4975 110.4988 110.4178 110.0903 110.4086 112.0403 109.9722 104.8888 109.3004 110.3352 114.2012 110.1758 104.8554 109.7651 107.3112 113.0586 110.5463 110.6822 107.6215 106.4616 108.2579 113.4454 109.316 108.065 108.072 110.1349 107.6554 121.5333 119.0122 119.3923 121.5715 118.9898 119.3795 110.3066 114.1216 110.5749 111.5678 103.3935 106.2656 110.3081 112.7557 110.9746 111.0712 110.2305 101.1936 111.3472 110.6265 112.5838 109.3518 104.8926 107.8128 111.3543 113.2167 112.2854 105.1642 106.5169 107.8284 120.3755 118.971 120.6528 120.6447 120.2431 119.1122 120.6716 119.3752 119.9532 119.9577 119.2088 120.8336 111.0696 111.0428 110.3085 108.3051 108.0475 107.9531 110.9749 111.0174 110.3971 108.3129 108.0017 108.0249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 43 43 44 44 10 10 10 11 11 11 4 4 4 11 11 11 4 4 4 10 10 10 3 3 3 6 6 6 20 20 20 3 3 3 5 5 5 20 20 20 4 4 4 21 21 21 22 22 22 4 4 23 23 24 24 5 5 25 25 26 26 6 6 15 15 6 6 9 9 7 7 8 8 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 1 1 9 9 8 8 35 35 2 2 14 14 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 16 16 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 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 9 9 9 9 9 9 9 9 9 9 15 15 15 15 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 9 16 14 17 5 6 20 5 6 20 12 27 28 12 27 28 13 29 30 13 29 30 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 9 15 9 15 9 15 8 14 8 14 8 14 7 14 7 14 17 35 17 35 1 16 1 16 18 31 32 18 31 32 18 31 32 19 33 34 19 33 34 19 33 34 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 2 17 2 17 16 36 16 36 15 36 15 36 179.8901 0.1986 179.9631 0.0323 -58.3895 -179.9998 57.921 179.1047 57.4944 -64.5847 178.5864 -54.8897 64.8381 -58.8605 67.6634 -172.6088 58.5907 -176.5933 -63.8721 -63.9617 60.8544 173.5756 175.4269 57.6302 -63.2142 -62.7033 179.5 58.6555 54.7167 -63.08 176.0756 169.7647 49.0401 -70.9017 48.0845 -72.6401 167.4181 -66.5568 172.7186 52.7768 46.9529 -73.7313 169.3727 170.3618 49.6776 -67.2184 -74.6497 164.6661 47.7701 -19.338 163.5488 103.0349 -74.0783 -141.0764 41.8105 -17.9915 164.8257 103.3922 -73.7906 -139.2572 43.56 3.9944 -178.8336 -178.9032 -1.7312 178.429 -1.5211 1.253 -178.697 -1.1896 178.4967 -178.4352 1.2511 -179.1244 -57.3042 63.3971 52.9357 174.7559 -64.5428 -60.8752 60.9451 -178.3536 -179.1214 -60.871 61.5294 55.1052 173.3556 -64.244 -56.2227 62.0277 -175.5719 -59.9748 60.6121 -179.7491 177.4683 -61.9448 57.694 62.0707 -177.3423 -57.7035 -60.1486 60.3674 -179.8623 176.8607 -62.6233 57.147 62.5784 -176.9056 -57.1353 -0.4993 179.4311 179.81 -0.2596 -0.2613 179.7484 179.6893 -0.301 179.6892 -0.3206 -0.2421 179.7481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 264 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 44 44 44 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= 13530 NPrTT= 67635 LenC2= 11914 LenP2D= 37899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.17D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00194 0.00296 0.00465 0.00489 0.00598 0.00694 0.00800 0.01139 0.01241 0.01329 0.01611 0.02098 0.02103 0.02113 0.02140 0.02170 0.02178 0.02185 0.02186 0.02335 0.02768 0.03312 0.03708 0.03750 0.04047 0.04103 0.04194 0.04409 0.04906 0.04931 0.04994 0.05236 0.05484 0.05525 0.05560 0.05573 0.05590 0.05623 0.05727 0.05797 0.06321 0.07851 0.08106 0.08243 0.08648 0.09434 0.09478 0.09788 0.10127 0.10269 0.11878 0.12044 0.12068 0.12926 0.13395 0.15148 0.15831 0.15917 0.15993 0.16000 0.16002 0.16003 0.16012 0.16030 0.16207 0.16971 0.18010 0.19169 0.21723 0.21898 0.22087 0.22565 0.23678 0.24243 0.24654 0.25036 0.25096 0.25527 0.26481 0.27763 0.28680 0.29214 0.29404 0.30274 0.30289 0.30629 0.31363 0.32363 0.32763 0.33827 0.33870 0.33942 0.34020 0.34066 0.34108 0.34135 0.34244 0.34258 0.34260 0.34265 0.34271 0.34279 0.34331 0.34380 0.34465 0.34488 0.34590 0.34894 0.35115 0.35146 0.35549 0.36837 0.40216 0.41892 0.42011 0.42994 0.44485 0.45771 0.45955 0.46173 0.48871 0.50452 0.52116 0.52817 0.53379 RFO step: Lambda=-2.53260440D-08. 1 2 3 0.00205397 0.00000168 0.00000000 0.00000069 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 2.65426 1.87808 2.68278 1.86389 2.83530 2.81414 2.81352 2.93211 2.92456 2.12169 2.91519 2.08594 2.09247 2.88684 2.09859 2.08906 2.86912 2.09749 2.08934 2.68816 2.67720 2.66956 2.91809 2.11844 2.08676 2.94342 2.09028 2.08738 2.91876 2.09219 2.09256 2.91749 2.09408 2.09323 2.67488 2.67091 2.07136 2.65664 2.07326 2.09168 2.09065 2.08840 2.09179 2.09171 2.08866 1.89038 1.95001 1.95908 2.02140 1.96537 1.93942 1.95598 1.93149 1.86767 1.88041 1.88572 1.94214 1.94539 1.88183 1.89526 1.93157 1.86645 1.97929 1.87739 1.93869 1.91274 1.88871 1.86356 1.96195 1.91777 1.92995 1.90076 1.91116 1.83796 2.11484 2.08039 2.08790 2.12512 2.08564 2.07236 1.99032 1.95557 1.88542 1.90201 1.87320 1.85016 2.04615 1.87997 1.89548 1.89465 1.89890 1.83761 1.94790 1.89186 1.93117 1.92399 1.90060 1.86667 1.94398 1.91527 1.91844 1.91572 1.90999 1.85850 2.08298 2.08766 2.11255 2.11944 2.08228 2.08146 1.98922 2.19099 2.10296 2.07109 2.10479 2.10730 1.94015 1.94000 1.94115 1.87885 1.88004 1.88086 1.93686 1.93917 1.94809 1.87605 1.88039 1.88027 -3.12494 0.01392 -3.12424 0.02224 -1.21502 2.97954 0.87338 2.77750 0.68887 -1.41729 2.92507 -1.18717 0.84439 -1.03951 1.13143 -3.12018 1.16795 -2.97384 -0.99201 -1.11974 1.02165 3.00349 2.99718 0.87870 -1.16474 -1.14552 3.01919 0.97575 0.87859 -1.23989 2.99986 3.01016 0.89218 -1.14141 0.88002 -1.23797 3.01163 -1.14055 3.02465 0.99106 0.83412 -1.28567 2.97600 2.98161 0.86182 -1.15970 -1.25790 2.90550 0.88398 -0.35225 2.80088 1.74578 -1.38427 -2.51143 0.64171 -0.26533 2.88938 1.86414 -1.26434 -2.41776 0.73695 0.02535 -3.12926 -3.12783 0.00074 3.12104 -0.01973 -0.00918 3.13323 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2.91808 2.11844 2.08682 2.94348 2.09032 2.08738 2.91879 2.09220 2.09258 2.91749 2.09409 2.09324 2.67489 2.67096 2.07137 2.65663 2.07326 2.09169 2.09065 2.08841 2.09180 2.09172 2.08868 1.89047 1.94999 1.95892 2.02186 1.96558 1.93923 1.95635 1.93149 1.86759 1.88040 1.88561 1.94220 1.94530 1.88176 1.89543 1.93155 1.86638 1.97913 1.87752 1.93876 1.91264 1.88876 1.86360 1.96189 1.91781 1.92996 1.90074 1.91117 1.83799 2.11483 2.08039 2.08790 2.12517 2.08559 2.07236 1.99036 1.95551 1.88542 1.90207 1.87324 1.85008 2.04630 1.88006 1.89549 1.89450 1.89881 1.83760 1.94795 1.89181 1.93122 1.92395 1.90057 1.86670 1.94400 1.91535 1.91837 1.91568 1.90997 1.85853 2.08299 2.08766 2.11254 2.11944 2.08231 2.08144 1.98922 2.19098 2.10298 2.07108 2.10473 2.10736 1.94015 1.94002 1.94112 1.87886 1.88003 1.88086 1.93691 1.93923 1.94807 1.87604 1.88036 1.88022 -3.12494 0.01394 -3.12431 0.02217 -1.21637 2.97816 0.87189 2.77557 0.68691 -1.41936 2.92524 -1.18694 0.84449 -1.03863 1.13237 -3.11938 1.16916 -2.97267 -0.99079 -1.11895 1.02241 3.00428 2.99672 0.87803 -1.16523 -1.14568 3.01882 0.97556 0.87826 -1.24043 2.99949 3.01059 0.89274 -1.14100 0.88050 -1.23735 3.01210 -1.13997 3.02537 0.99163 0.83385 -1.28589 2.97571 2.98139 0.86165 -1.15993 -1.25811 2.90534 0.88375 -0.35282 2.80041 1.74520 -1.38476 -2.51200 0.64123 -0.26509 2.88970 1.86436 -1.26403 -2.41750 0.73729 0.02554 -3.12915 -3.12774 0.00075 3.12094 -0.01984 -0.00919 3.13321 -0.00655 3.13780 -3.13535 0.00901 -2.96377 -0.84173 1.20000 1.12007 -3.04108 -0.99935 -0.87613 1.24590 -2.99555 -3.10063 -0.97562 1.06270 1.04862 -3.10956 -1.07124 -0.94236 1.18265 -3.06221 -1.01017 1.08243 -3.10498 -3.11350 -1.02090 1.07487 1.12692 -3.06367 -0.96789 -1.02593 1.06042 -3.12364 3.13244 -1.06439 1.03473 1.09880 -3.09803 -0.99891 -0.00320 3.13377 3.13563 -0.01059 0.00771 -3.13959 -3.13469 0.00120 3.13854 0.00266 0.00214 -3.13374 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.007835 0.002055 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.063816e-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 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 17 18 18 18 19 19 19 14 43 16 44 4 10 11 5 6 20 7 21 22 8 23 24 9 25 26 9 15 14 12 27 28 13 29 30 18 31 32 19 33 34 16 17 35 17 36 37 38 39 40 41 42 1.4046 0.9938 1.4197 0.9863 1.5004 1.4892 1.4889 1.5516 1.5476 1.1227 1.5427 1.1038 1.1073 1.5276 1.1105 1.1055 1.5183 1.1099 1.1056 1.4225 1.4167 1.4127 1.5442 1.121 1.1043 1.5576 1.1061 1.1046 1.5445 1.1071 1.1073 1.5439 1.1081 1.1077 1.4155 1.4134 1.0961 1.4058 1.0971 1.1069 1.1063 1.1051 1.1069 1.1069 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 14 16 4 4 10 3 3 3 5 5 6 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 9 7 7 8 3 3 3 12 12 27 3 3 3 13 13 29 10 10 10 18 18 31 11 11 11 19 19 33 1 1 9 8 8 17 2 2 14 15 15 16 12 12 12 37 37 38 13 13 13 40 40 41 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 43 44 10 11 11 5 6 20 6 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 9 15 15 8 14 14 12 27 28 27 28 28 13 29 30 29 30 30 18 31 32 31 32 32 19 33 34 33 34 34 9 16 16 17 35 35 14 17 17 16 36 36 37 38 39 38 39 39 40 41 42 41 42 42 108.3105 111.7271 112.2468 115.8179 112.6076 111.1205 112.0692 110.6664 107.0095 107.7395 108.044 111.2763 111.4628 107.8208 108.5905 110.6707 106.9396 113.4051 107.5665 111.0788 109.5922 108.2153 106.7743 112.4115 109.8804 110.5779 108.9057 109.5014 105.3072 121.1713 119.1978 119.6277 121.7602 119.4981 118.7375 114.0368 112.0458 108.0266 108.9771 107.3267 106.0063 117.2357 107.7146 108.6029 108.5556 108.7992 105.2875 111.6063 108.3956 110.6481 110.2366 108.8961 106.9525 111.3818 109.7367 109.9184 109.7629 109.4344 106.4843 119.3459 119.6139 121.0401 121.4352 119.3057 119.259 113.9738 125.5347 120.4909 118.6644 120.5956 120.7392 111.1622 111.1536 111.2198 107.6502 107.7183 107.7652 110.9739 111.106 111.6173 107.4897 107.7385 107.7317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 43 43 44 44 10 10 10 11 11 11 4 4 4 11 11 11 4 4 4 10 10 10 3 3 3 6 6 6 20 20 20 3 3 3 5 5 5 20 20 20 4 4 4 21 21 21 22 22 22 4 4 23 23 24 24 5 5 25 25 26 26 6 6 15 15 6 6 9 9 7 7 8 8 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 1 1 9 9 8 8 35 35 2 2 14 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 14 14 16 16 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 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 9 9 9 9 9 9 9 9 9 9 15 15 15 15 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 9 16 14 17 5 6 20 5 6 20 12 27 28 12 27 28 13 29 30 13 29 30 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 9 15 9 15 9 15 8 14 8 14 8 14 7 14 7 14 17 35 17 35 1 16 1 16 18 31 32 18 31 32 18 31 32 19 33 34 19 33 34 19 33 34 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 2 17 2 17 16 36 16 36 15 36 15 -179.046 0.7977 -179.0057 1.2742 -69.6154 170.7149 50.041 159.1391 39.4694 -81.2045 167.5941 -68.0201 48.3801 -59.5595 64.8264 -178.7734 66.9187 -170.3886 -56.8379 -64.1564 58.5363 172.087 171.7256 50.3456 -66.7348 -65.6333 172.9867 55.9064 50.3397 -71.0403 171.8794 172.4695 51.1179 -65.3981 50.4214 -70.9302 172.5537 -65.3489 173.2995 56.7834 47.7914 -73.6633 170.5122 170.8335 49.3788 -66.4457 -72.0724 166.4729 50.6484 -20.1826 160.4789 100.0257 -79.3128 -143.8941 36.7674 -15.2024 165.5493 106.8071 -72.4412 -138.5273 42.2244 1.4527 -179.2934 -179.2116 0.0423 178.8226 -1.1304 -0.5262 179.5208 -0.3716 179.7871 -179.6427 0.516 -169.8184 -48.2316 68.7495 64.168 -174.2452 -57.2641 -50.2088 71.378 -171.6408 -177.5711 -55.8183 60.967 60.1689 -178.0783 -61.2929 -53.9142 67.8386 -175.376 -57.8892 62.0059 -177.9149 -178.4041 -58.509 61.5702 64.5532 -175.5517 -55.4725 -58.7498 60.7861 -178.9411 179.5126 -60.9515 59.3213 62.9933 -177.4708 -57.198 -0.1818 179.5539 179.6592 -0.6052 0.4427 -179.8847 -179.6042 0.0683 179.8238 0.1517 0.1206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:18,19,12,13,15,5,7,17,10,11,6,8,4,9,16,14,3,2,1/E:(1,2)(3,4)(9,10)/CRV:5.3,8.3,12.3,14.3,15.3,16.3/rA:44OONCCCCC3C3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s3;s10;s11;s1s9;s8;s2s14;s15s16;s12;s13;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s13;s13;s15;s17;s18;s18;s18;s19;s19;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.751093 0.000000 6.496167 7.863638 0.000000 5.097199 6.467913 1.462161 0.000000 4.317486 6.182579 2.452382 1.529622 0.000000 4.948229 5.675647 2.461632 1.535043 2.510003 0.000000 2.828367 4.903604 3.799513 2.510604 1.529008 2.987226 0.000000 3.678462 4.166776 3.808424 2.539908 2.888701 1.509752 2.544437 0.000000 2.402785 3.677715 4.295757 2.887999 2.538952 2.545602 1.507895 1.406813 0.000000 7.037802 8.769906 1.462815 2.403261 2.850755 3.766742 4.222856 4.936498 5.110827 0.000000 7.426871 8.437681 1.462844 2.403304 3.758555 2.850845 4.913052 4.307206 5.114213 2.402663 0.000000 8.512522 10.188996 2.453670 3.757593 4.242110 4.914461 5.688589 6.233352 6.536463 1.526642 2.857295 0.000000 7.496753 8.495447 2.453656 2.855736 4.265885 3.427941 5.136119 4.624347 5.335201 2.910484 1.526570 3.539331 0.000000 1.365958 2.395457 5.698410 4.281279 3.823258 3.823548 2.508744 2.425929 1.403234 6.473555 6.475185 7.918346 6.601788 0.000000 4.149976 3.651472 4.966159 3.823438 4.283517 2.510725 3.822273 1.403319 2.426161 6.202973 5.190205 7.419652 5.453533 2.784204 0.000000 2.378131 1.362252 6.520853 5.140845 4.958645 4.313599 3.799468 2.804587 2.430791 7.474985 7.083186 8.872213 7.195304 1.394442 2.412255 0.000000 3.651227 2.377484 6.214328 4.957306 5.143034 3.801307 4.311891 2.430678 2.804723 7.359517 6.533158 8.654048 6.698072 2.412291 1.394338 1.391688 0.000000 9.304123 11.225805 3.804314 4.919674 5.145899 6.237282 6.500837 7.448106 7.555796 2.516823 4.263798 1.520951 4.627033 8.885942 8.706431 9.953662 9.874125 0.000000 8.692543 9.365244 3.804415 4.251475 5.724516 4.474090 6.519738 5.623735 6.516964 4.300704 2.516904 4.593427 1.520994 7.703066 6.172370 8.099796 7.416543 5.624107 0.000000 5.050331 6.459185 2.131938 1.097005 2.098921 2.161698 2.629154 2.837630 3.037626 2.669221 2.721939 4.097725 2.541661 4.315124 4.049929 5.185108 5.077726 5.083775 3.939126 0.000000 4.835039 6.985248 2.750039 2.214419 1.092567 3.494146 2.094793 3.925624 3.422473 2.547129 4.124359 3.911743 4.509884 4.590879 5.327784 5.830765 6.135956 4.524595 6.026126 2.503039 0.000000 4.631787 6.371908 2.735699 2.169121 1.098367 2.741399 2.163356 3.152179 2.911550 3.269652 4.081133 4.422043 4.905971 4.114910 4.440071 5.166973 5.299067 5.395359 6.308354 3.027418 1.764734 0.000000 5.450136 6.076084 2.644725 2.178514 2.865342 1.098269 3.543156 2.118834 3.121795 4.030870 3.077219 4.963103 4.044642 4.329170 2.874305 4.742305 4.152735 6.362535 5.011021 3.074797 3.859085 2.660274 0.000000 5.670505 6.071381 2.814921 2.178337 3.459774 1.095750 3.890409 2.101806 3.322019 4.145262 2.619631 5.163608 2.959431 4.471327 2.634806 4.738947 3.992144 6.528013 3.708879 2.461357 4.345967 3.790444 1.777897 0.000000 2.978222 5.162432 4.141069 2.858597 2.157014 3.550293 1.097560 3.128336 2.122543 4.338173 5.145375 5.855675 5.052883 2.876339 4.336315 4.156638 4.748271 6.516086 6.420249 2.537167 2.343243 3.054456 4.310692 4.260811 0.000000 2.590149 4.981995 4.583123 3.442038 2.140307 3.893051 1.096802 3.352941 2.148336 4.873174 5.818496 6.267334 6.147657 2.705008 4.514970 4.061458 4.798296 6.962943 7.563097 3.666573 2.443143 2.393110 4.250439 4.871333 1.771389 0.000000 7.022680 8.807516 2.156386 2.677503 3.191464 4.118133 4.302754 5.148167 5.230605 1.095570 2.774528 2.181873 2.666601 6.529375 6.407270 7.551557 7.499557 2.733216 4.058575 2.474613 2.765580 3.889482 4.627030 4.370549 4.137832 5.029142 0.000000 6.706278 8.673668 2.111853 2.701289 2.514392 4.109931 3.897312 5.087395 5.006345 1.093520 3.356910 2.073601 3.930471 6.308878 6.435283 7.430882 7.484765 2.667799 5.365095 3.076436 1.917923 2.805758 4.288903 4.719238 4.083110 4.328280 1.751334 0.000000 8.448390 9.480663 2.138733 3.376602 4.584970 3.835125 5.863076 5.326363 6.137918 2.700359 1.093815 2.520269 2.174285 7.512473 6.169589 8.121506 7.535042 3.919143 2.741029 3.742321 4.827151 4.776507 3.857900 3.601631 6.119173 6.702285 3.183555 3.669967 0.000000 7.397695 8.070822 2.118680 2.700387 4.100180 2.509381 5.116122 3.960520 5.008023 3.363077 1.095963 3.815335 2.165325 6.306348 4.605131 6.720897 5.991105 5.280074 2.737338 3.149590 4.697882 4.281970 2.565660 2.053898 5.475689 6.031118 3.796508 4.200005 1.692038 0.000000 8.715632 10.334961 2.696963 4.054388 4.401848 5.028250 5.920829 6.368038 6.713366 2.170865 3.203719 1.096596 4.237519 8.093215 7.516131 9.015417 8.761815 2.149691 5.240737 4.638243 4.175409 4.304976 4.835821 5.370003 6.271925 6.397774 3.088091 2.411870 2.753764 3.951710 0.000000 9.105746 10.588089 2.771839 4.131071 4.926603 5.122639 6.322499 6.528182 7.009763 2.192501 2.577694 1.093048 3.119383 8.403107 7.600110 9.249200 8.895331 2.088680 3.872638 4.366450 4.728180 5.169631 5.207244 5.141116 6.440906 7.019115 2.586722 3.022451 1.948730 3.521718 1.769356 0.000000 6.663900 7.575374 2.761504 2.564084 3.961840 2.993743 4.533186 3.923484 4.589832 3.351383 2.199960 4.314997 1.092778 5.763480 4.709649 6.313902 5.861836 5.362980 2.092166 1.963441 4.316911 4.729911 3.842694 2.487331 4.355253 5.601066 2.986928 4.216903 3.100334 2.560418 4.997235 4.076657 0.000000 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4.655990 3.891752 4.448992 1.777302 0.000000 8.558473 9.643266 2.107700 3.447516 4.576555 3.883290 5.933157 5.406715 6.219057 2.690330 1.106129 2.616098 2.178565 7.607199 6.264139 8.232266 7.655193 4.111660 2.789185 3.960917 4.756459 4.619651 3.748772 3.697158 6.282004 6.751478 3.150384 3.680947 0.000000 7.466919 8.199421 2.118033 2.756183 4.031940 2.499849 5.146277 3.989059 5.042608 3.415084 1.104594 3.975600 2.180616 6.352500 4.648594 6.779908 6.058578 5.492972 2.742614 3.388232 4.608087 4.006432 2.319051 2.158471 5.637094 6.018710 3.833386 4.214662 1.757256 0.000000 8.705635 10.406746 2.701970 4.048503 4.352777 5.104430 5.869087 6.435912 6.728649 2.165482 3.228741 1.107138 4.331224 8.115912 7.630717 9.086762 8.885400 2.189601 5.321090 4.633522 3.951491 4.310228 4.900461 5.446151 6.177271 6.372832 3.089140 2.539080 2.688481 3.958915 0.000000 9.322389 10.845632 2.891328 4.311875 5.107015 5.330645 6.515786 6.750259 7.220239 2.194686 2.797835 1.107335 3.312583 8.621388 7.832066 9.487266 9.149082 2.172463 4.146149 4.576380 4.804205 5.334695 5.362050 5.335861 6.631129 7.235426 2.509155 3.077336 2.146866 3.775302 1.779573 0.000000 7.255537 7.986466 2.849137 2.922628 4.454466 3.078992 5.148614 4.158985 5.037978 3.494372 2.195405 4.475415 1.108138 6.221286 4.772805 6.646826 6.026668 5.642039 2.183681 2.581201 4.894046 5.025957 3.776431 2.368314 5.141381 6.226039 3.104876 4.317047 3.096708 2.567562 5.048626 4.202551 0.000000 8.450733 9.522266 2.888607 3.647845 5.022266 4.319168 6.012789 5.582892 6.281377 2.858891 2.197416 3.357308 1.107690 7.564881 6.393527 8.179477 7.672434 4.349816 2.179112 3.384787 5.110747 5.580283 4.811777 3.850408 5.931200 7.013037 2.304946 3.873355 2.522945 3.097931 4.144500 2.835013 1.775259 0.000000 5.302708 4.672515 5.165767 4.199896 4.911274 2.724852 4.740922 2.174565 3.444297 6.505587 5.048604 7.687800 5.255806 3.898193 1.096119 3.417282 2.171067 9.031988 5.682189 4.434761 5.981266 4.949479 3.013371 2.471455 5.290441 5.490074 6.677272 6.812999 6.015143 4.303808 7.711723 7.776175 4.556378 6.219016 0.000000 4.615878 2.799772 7.238861 5.992016 6.250026 4.726034 5.472252 3.461757 3.954375 8.450987 7.390246 9.775899 7.540842 3.447543 2.186278 2.180996 1.097122 10.994598 8.059352 6.057983 7.298420 6.325728 5.072545 4.760474 5.914661 5.924283 8.570365 8.529698 8.398772 6.732929 9.807095 10.005613 6.693986 8.402274 2.507556 0.000000 9.480927 11.422473 4.243375 5.220350 5.594503 6.628672 6.759745 7.770134 7.820650 2.804478 4.770650 2.201170 4.944991 9.110648 9.021244 10.196953 10.168317 1.106871 6.058772 5.122860 4.864128 6.108965 6.912670 6.813890 6.534013 7.345175 2.621573 2.990045 4.509279 5.840154 3.115069 2.556641 5.491329 4.100354 9.215826 11.130978 0.000000 8.963984 11.091002 4.163904 5.073105 4.990341 6.508497 6.223583 7.569674 7.449744 2.836775 5.064612 2.200648 5.714095 8.717955 8.915415 9.906553 10.005981 1.106324 6.937935 5.252467 4.104577 5.298292 6.609306 6.956519 6.166363 6.579973 3.244642 2.510381 4.798116 5.988610 2.537247 3.101380 6.214448 5.129294 9.222421 11.025225 1.786533 0.000000 10.403642 12.336697 4.728508 5.961315 6.228284 7.248287 7.587094 8.514396 8.646915 3.520597 5.145647 2.200582 5.679742 9.991630 9.760695 11.068547 10.976268 1.105132 6.592509 6.170623 5.517846 6.448703 7.262926 7.487544 7.584843 8.062036 3.821723 3.723312 4.549102 6.100421 2.557085 2.497986 6.433311 5.008690 9.883511 11.929634 1.786347 1.786438 0.000000 10.053761 10.687985 4.233681 5.181961 6.617182 5.243781 7.715542 6.626085 7.682982 4.701850 2.811825 4.666586 2.198235 8.951385 7.093109 9.296430 8.463643 5.879239 1.106926 5.298919 6.914482 6.829288 5.342175 4.515535 7.900926 8.689222 4.588786 5.794266 2.583907 3.067696 5.044441 3.779669 3.109629 2.551226 6.546536 8.985447 5.903416 6.788822 6.181061 0.000000 9.075403 9.344576 4.224206 4.710759 6.210783 4.291054 7.071179 5.485734 6.710234 5.127274 2.830138 5.544431 2.199878 7.851660 5.677333 7.981409 7.005477 6.905970 1.106888 4.828692 6.769740 6.402686 4.450529 3.348384 7.330759 8.077813 5.045221 6.113874 3.171585 2.555609 5.833962 4.907652 2.545055 3.107006 4.994805 7.409852 6.952460 7.658257 7.400224 1.785200 0.000000 9.721135 10.156149 4.786846 5.317146 6.855556 5.286999 7.668117 6.422690 7.474976 5.239440 3.533345 5.608594 2.205095 8.607890 6.728755 8.835494 7.984341 6.703867 1.105269 5.099419 7.225972 7.280559 5.701547 4.371115 7.678201 8.732247 4.802630 6.268142 3.799956 3.775786 6.192647 4.850261 2.541461 2.522825 6.180278 8.428353 6.480310 7.563122 7.183835 1.786732 1.786623 0.000000 0.993839 2.126058 7.530553 6.070250 5.327344 5.783853 3.834814 4.398348 3.245582 8.180823 8.473488 9.619260 8.847544 1.958990 4.611746 2.433308 3.834417 10.351415 10.000390 5.983142 5.931377 5.617408 6.276245 6.483537 3.936732 3.542956 8.327066 7.680879 9.448256 8.276261 9.680119 10.280371 8.028793 9.306482 5.689095 4.546362 10.455485 9.955039 11.395366 10.851079 9.779081 10.444739 0.000000 3.672082 0.986326 8.610225 7.185892 6.979335 6.264394 5.760659 4.755800 4.453274 9.615643 9.104495 11.041455 9.310129 3.232859 4.005593 2.006243 2.611906 12.064087 10.078034 7.144714 7.882000 7.123398 6.677566 6.589568 6.044182 5.850479 9.721544 9.428069 10.136517 8.605774 11.082958 11.464178 8.405003 10.019617 4.746322 2.487303 12.169388 11.893473 13.072297 11.018654 9.571441 10.430922 3.086420 0.000000 0.6869170 0.1676166 0.1397005 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= 231 231 231 231 231 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 13530 NPrTT= 67635 LenC2= 11816 LenP2D= 37296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.65D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 229 229 229 229 230 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -828.319785774919 -828.451217853101 -0.131432078182 -828.727377648421 -0.276159795320 -828.737686411564 -0.010308763143 -828.754420590609 -0.016734179045 -828.755357586978 -0.000936996370 -828.755403713861 -0.000046126882 -828.755410728504 -0.000007014643 -828.755693628218 -0.000282899714 -828.755693353680 0.000000274538 -828.755694080808 -0.000000727128 -828.755694201482 -0.000000120674 -828.755694211094 -0.000000009612 -828.755694211516 -0.000000000422 -828.755694211532 -0.000000000015 -828.755694211523 0.000000000009 -828.755694212 16 8.259094990862e+02 -4.907146946972e+03 1.764259430956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391098. IVT= 194798 IEndB= 194798 NGot= 2818572288 MDV= 2400179831 LenX= 2400179831 LenY= 2400121790 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.04525426e-01 8.16077550e-01 -1.37063463e-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 38 39 40 41 42 43 44 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005890756 -0.027325233 -0.009855352 0.030913372 -0.025033757 -0.014336412 -0.001487180 -0.004208226 0.007638798 0.010128589 -0.012814922 0.016100585 0.014084311 -0.002248553 0.001502894 0.007649842 -0.002893619 -0.007109077 0.002979156 0.000072023 0.005017032 -0.000565964 -0.001007818 0.003298270 -0.002412709 -0.004542456 -0.003098199 -0.016671784 -0.010117050 0.023262667 0.002534573 0.010288061 -0.004051562 -0.011261322 -0.001128932 -0.009264261 -0.010392677 0.024241379 -0.005539867 -0.004312551 0.011581011 0.005012927 -0.002206513 0.005217348 0.001068886 -0.022471911 0.021875777 0.012140597 -0.006548785 0.008077878 0.004692610 -0.003669010 -0.006607102 0.000793512 -0.003828881 0.005737348 -0.001889440 0.000828383 0.004715465 -0.013481890 -0.008336036 -0.001136183 -0.001527351 -0.001415241 0.000623961 0.006296371 -0.007174593 -0.000980043 0.005460535 -0.003804827 0.005755024 0.000860106 0.000215019 -0.003320152 -0.007547884 0.005112311 -0.004673570 -0.002825063 -0.001310836 0.002892755 -0.013390040 0.006872411 -0.004638656 0.000810674 -0.007672553 -0.005438805 -0.000663820 0.008531545 0.001831223 0.001181604 0.004182414 0.001396947 0.005770687 0.000253665 0.009563569 0.001617668 0.008057376 -0.006226198 -0.000171100 -0.001950591 -0.008524848 -0.001904167 -0.003330885 0.004822017 0.001862277 0.006807422 0.005287301 0.001124350 -0.000960831 0.000169395 -0.007432894 0.001112455 -0.008194646 -0.000464025 -0.007000264 -0.001171171 0.001411612 -0.007140908 0.002912621 0.002571832 0.003187169 0.006115262 0.003656237 -0.000887050 0.004382237 -0.006407142 0.017836666 -0.002799107 -0.003489077 0.011417979 0.007472443 0.001295886 0.030913372 0.008520273 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -828.785070142978 -828.785081623568 -0.000011480590 -828.785081448433 0.000000175135 -828.785081701682 -0.000000253248 -828.785081706468 -0.000000004786 -828.785081708606 -0.000000002138 -828.785081708737 -0.000000000131 -828.785081708711 0.000000000025 -828.785081709 8 8.245025590612e+02 -4.841878175450e+03 1.732543758599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391098. IVT= 194798 IEndB= 194798 NGot= 2818572288 MDV= 2400179831 LenX= 2400179831 LenY= 2400121790 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802596 -18.780668 -13.975505 -9.962140 -9.954347 -9.918437 -9.906938 -9.905111 -9.904924 -9.903985 -9.903559 -9.895425 -9.891411 -9.887188 -9.885159 -9.885002 -9.881797 -9.880836 -9.879459 -0.981558 -0.952518 -0.824196 -0.778040 -0.726825 -0.700021 -0.690706 -0.682848 -0.658596 -0.641872 -0.611443 -0.584455 -0.565895 -0.551455 -0.541455 -0.531089 -0.511534 -0.485681 -0.481205 -0.458345 -0.443039 -0.418067 -0.415123 -0.409933 -0.395448 -0.394411 -0.385498 -0.380164 -0.369188 -0.361144 -0.357102 -0.353867 -0.344830 -0.336343 -0.333354 -0.325471 -0.320820 -0.314937 -0.311672 -0.307446 -0.302835 -0.298969 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5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13229 0.85946 0.94671 0.90119 1.06619 1.09469 1.29570 0.26529 0.36493 0.51604 1.13225 0.85955 0.93924 0.90094 0.99131 1.15115 1.32291 0.25735 0.39726 0.54109 1.15939 0.83085 0.82211 0.80707 0.88857 0.92029 1.19876 0.06469 0.06721 0.36318 1.17439 0.81410 0.72808 0.55690 0.79078 0.88021 0.90348 -0.02233 0.01347 0.13373 1.17428 0.81414 0.72088 0.64713 0.87142 0.88315 0.90739 0.11806 0.13354 0.19745 1.17424 0.81405 0.71917 0.68516 0.86364 0.90258 0.91614 0.12200 0.20780 0.21887 1.17423 0.81418 0.72090 0.65495 0.87062 0.89565 0.91844 0.10554 0.16973 0.20047 1.17436 0.81383 0.74924 0.43483 0.89747 0.90675 0.78425 -0.08481 -0.23266 0.18195 1.17433 0.81380 0.74813 0.43934 0.89665 0.91133 0.79529 -0.10135 -0.02812 0.20891 1.17434 0.81417 0.73130 0.62556 0.85881 0.88433 0.88472 0.05231 0.12567 0.16032 1.17433 0.81420 0.73025 0.65469 0.93383 0.80747 0.88859 0.15959 0.07595 0.15548 1.17429 0.81425 0.72442 0.61193 0.86366 0.88650 0.90710 0.08700 0.14236 0.18037 1.17429 0.81430 0.72505 0.60090 0.91188 0.86002 0.88458 0.21129 0.06462 0.13064 1.17435 0.81384 0.76339 0.36305 0.94417 0.77523 0.84179 0.06549 0.04955 0.20807 1.17434 0.81407 0.74601 0.55207 0.90394 0.92836 0.79395 0.08344 0.17802 0.25902 1.17436 0.81397 0.76345 0.32765 0.74218 0.95167 0.86222 0.00537 0.01282 0.21899 1.17431 0.81413 0.74185 0.53453 0.92468 0.89863 0.81524 0.12831 0.07195 0.27037 1.17426 0.81436 0.72363 0.69104 0.90481 0.88664 0.90852 0.20876 0.17797 0.20490 1.17426 0.81437 0.72338 0.69064 0.91128 0.87180 0.91680 0.21586 0.14169 0.22519 0.51355 0.30319 0.51774 0.27733 0.51228 0.26607 0.50894 0.25766 0.51607 0.25576 0.51035 0.26498 0.51068 0.24220 0.51298 0.31570 0.51905 0.28758 0.51800 0.26580 0.52000 0.25599 0.51160 0.27140 0.51650 0.28350 0.51551 0.27326 0.51542 0.27666 0.51681 0.24931 0.51333 0.26739 0.51047 0.28223 0.51094 0.27866 0.51123 0.26995 0.51047 0.28132 0.51074 0.28204 0.51078 0.27095 0.47248 0.14242 0.47990 0.14866 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 38 39 40 41 42 43 44 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.442496 -0.493044 -0.122125 0.027180 -0.467445 -0.623655 -0.524717 0.374782 0.141675 -0.311534 -0.394377 -0.391890 -0.377591 0.001083 -0.433216 0.127319 -0.374009 -0.694875 -0.685257 0.183259 0.204927 0.221656 0.233394 0.228169 0.224673 0.247122 0.171320 0.193376 0.216197 0.224015 0.216996 0.200006 0.211232 0.207926 0.233873 0.219279 0.207300 0.210399 0.218821 0.208211 0.207218 0.218271 0.385107 0.371444 0.00000 3.84729568e-01 8.74058791e-01 -1.82479430e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9779 2.2216 -0.4638 2.4712 -95.5628 -113.5001 -120.6115 8.9562 1.8143 0.7531 14.3287 -3.6086 -10.7200 8.9562 1.8143 0.7531 213.1598 7.6382 8.0154 33.3498 48.8737 -3.4148 16.7598 -2.1324 8.1991 0.4597 -6650.2681 -2033.7722 -336.3776 299.4003 -106.9633 101.8588 31.2607 -54.8117 27.2360 -1567.7011 -1412.9404 -397.9618 12.7398 -21.4013 4.2342 0 -828.7850817 4.505E-9 1.012E-5 10.6530016,-2.6829246,-7.970077,6.6587134,1.3488882,0.5599312 C01 [X(C16H25N1O2)] 0.3847296 0.8740588 -0.1824794 @ 0.000004279 0.000026212 -0.000000663 -0.000011457 0.000002536 0.000002023 0.000025161 -0.000002467 -0.000008868 -0.000024145 0.000027619 0.000025853 0.000015330 -0.000012499 -0.000002569 -0.000024403 -0.000011005 -0.000010209 0.000008808 -0.000019857 -0.000008638 0.000017042 -0.000009171 -0.000003865 -0.000003232 0.000019108 0.000005780 -0.000030393 -0.000006663 -0.000006998 -0.000004574 -0.000004858 -0.000005406 0.000005807 0.000018194 -0.000016833 -0.000000718 -0.000002462 0.000020350 0.000015419 -0.000024778 -0.000009559 -0.000015247 0.000011125 0.000003920 0.000020477 0.000000997 -0.000004505 -0.000002211 -0.000000344 0.000001790 0.000003198 -0.000020959 -0.000001036 -0.000007532 -0.000000614 0.000015235 0.000005712 0.000000193 -0.000012022 -0.000012556 0.000000536 -0.000005709 0.000000597 -0.000000570 0.000003325 0.000004866 -0.000001498 0.000004267 0.000000138 0.000009030 0.000000804 0.000001136 0.000004029 -0.000004885 0.000001109 0.000000212 -0.000002109 0.000013167 -0.000002753 0.000000819 0.000010586 -0.000016386 0.000001960 -0.000010599 0.000001068 0.000011586 0.000006211 -0.000002848 -0.000001373 0.000012629 -0.000009514 0.000004939 -0.000008455 -0.000001033 0.000008062 0.000004580 0.000006904 -0.000002482 -0.000005241 -0.000003601 0.000000205 0.000000273 0.000005486 0.000002156 0.000000730 0.000010900 0.000002787 0.000005088 -0.000001502 -0.000009039 0.000000041 -0.000005275 -0.000000285 -0.000006150 0.000000091 -0.000004155 -0.000007732 0.000000896 0.000005271 -0.000002458 0.000003794 0.000009457 -0.000001277 0.000004539 -0.000002537 -0.000008724 -0.000001484 -0.000004460 0.000004722 0.000008670 -0.000002382 238.17669999999987 AuxInfo=1/0/N:18,19,12,13,15,5,7,17,10,11,6,8,4,9,16,14,3,2,1/E:(1,2)(3,4)(9,10)/CRV:5.3,8.3,12.3,14.3,15.3,16.3/rA:44OONCCCCC3C3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s3;s10;s11;s1s9;s8;s2s14;s15s16;s12;s13;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s13;s13;s15;s17;s18;s18;s18;s19;s19;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000158243 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:18,19,12,13,15,5,7,17,10,11,6,8,4,9,16,14,3,2,1/E:(1,2)(3,4)(9,10)/CRV:5.3,8.3,12.3,14.3,15.3,16.3/rA:44OONCCCCC3C3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s3;s10;s11;s1s9;s8;s2s14;s15s16;s12;s13;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s13;s13;s15;s17;s18;s18;s18;s19;s19;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7829.inp" -scrdir="/scratch/" chk=000158243-Freq.chk nprocshared=8 mem=21GB #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 000158243 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000185 0.000052 0.096578 0.026084 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.312249e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1456.0467551706 240 556 240 72 72 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 44 44 44 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 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:18,19,12,13,15,5,7,17,10,11,6,8,4,9,16,14,3,2,1/E:(1,2)(3,4)(9,10)/CRV:5.3,8.3,12.3,14.3,15.3,16.3/rA:44OONCCCCC3C3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s3;s10;s11;s1s9;s8;s2s14;s15s16;s12;s13;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s13;s13;s15;s17;s18;s18;s18;s19;s19;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.687476 0.000000 6.600141 7.992875 0.000000 5.155899 6.537494 1.500374 0.000000 4.354713 6.201438 2.517200 1.551607 0.000000 5.002054 5.768056 2.528062 1.547613 2.491483 0.000000 2.850281 4.904017 3.878192 2.554283 1.542651 3.012607 0.000000 3.723566 4.240553 3.892595 2.570424 2.884386 1.527648 2.569499 0.000000 2.431727 3.700053 4.381124 2.922402 2.543785 2.570375 1.518271 1.422511 0.000000 7.210687 8.918570 1.489180 2.482055 3.080006 3.854620 4.401190 5.051706 5.254604 0.000000 7.604878 8.616083 1.488851 2.532492 3.853449 2.887877 5.075143 4.392836 5.243010 2.477694 0.000000 8.641018 10.358439 2.544703 3.867616 4.369521 5.072231 5.797990 6.393668 6.673118 1.544189 3.025343 0.000000 8.026824 8.875287 2.601033 3.229118 4.727797 3.539031 5.690009 4.849582 5.736689 3.137505 1.557590 3.776271 0.000000 1.404572 2.377407 5.791860 4.323244 3.846161 3.853157 2.532387 2.439578 1.412672 6.624161 6.612568 8.060052 7.011939 0.000000 4.206623 3.768270 5.056666 3.858293 4.294270 2.540143 3.860129 1.416713 2.454216 6.303078 5.251207 7.597431 5.536704 2.802098 0.000000 2.437483 1.419669 6.627192 5.193317 4.992808 4.353810 3.843870 2.826719 2.461989 7.619558 7.206459 9.040411 7.500761 1.415485 2.424920 0.000000 3.726353 2.512318 6.330708 5.019439 5.185818 3.853947 4.375153 2.468466 2.857262 7.493791 6.632364 8.849066 6.864675 2.449358 1.413383 1.405831 0.000000 9.361797 11.315338 3.892580 5.006062 5.255811 6.371645 6.561813 7.570221 7.641590 2.554726 4.500237 1.544543 5.013687 8.969238 8.845372 10.065615 10.022120 0.000000 9.239677 9.767591 3.933463 4.599380 6.114663 4.546902 7.054324 5.821492 6.902811 4.543850 2.561845 4.869546 1.543871 8.111782 6.219786 8.397741 7.554223 6.114835 0.000000 5.092514 6.487016 2.168116 1.122749 2.174770 2.175336 2.695790 2.849153 3.055205 2.682753 2.991056 4.195242 3.145062 4.332384 4.046924 5.202355 5.098181 5.147922 4.588927 0.000000 4.938581 7.051217 2.722086 2.208911 1.103834 3.473160 2.164243 3.951668 3.475902 2.720681 4.196252 3.911667 5.044929 4.675285 5.367650 5.922149 6.221984 4.525234 6.510975 2.600754 0.000000 4.692849 6.388213 2.795510 2.164527 1.107290 2.653872 2.193584 3.096553 2.908639 3.566458 4.028089 4.597978 5.168333 4.138185 4.399469 5.183990 5.303771 5.587191 6.424958 3.077520 1.776734 0.000000 5.512018 6.219572 2.681704 2.160047 2.784953 1.110526 3.533285 2.169038 3.157464 4.122741 2.957995 5.101864 3.974733 4.382622 2.976267 4.828520 4.270599 6.487139 4.817305 3.079114 3.745962 2.487639 0.000000 5.770008 6.213287 2.845679 2.201776 3.472216 1.105481 3.962782 2.147460 3.385082 4.160384 2.651404 5.299417 2.924290 4.537771 2.669686 4.805447 4.054852 6.653778 3.704608 2.500977 4.358250 3.710960 1.778755 0.000000 2.983475 5.162782 4.210826 2.914943 2.185471 3.614645 1.109946 3.193649 2.151552 4.452936 5.400814 5.920107 5.765214 2.908318 4.410198 4.219627 4.840289 6.508565 7.192411 2.621373 2.433953 3.099380 4.337060 4.391985 0.000000 2.584585 4.935882 4.698758 3.512202 2.191156 3.927624 1.105630 3.374495 2.155999 5.131864 5.974986 6.417511 6.712246 2.715102 4.546608 4.089762 4.848398 7.069397 8.078451 3.757413 2.552120 2.485373 4.247567 4.943804 1.761345 0.000000 7.382374 9.038042 2.174300 2.840497 3.639133 4.195941 4.709627 5.298158 5.497904 1.121028 2.813467 2.183365 2.872484 6.807331 6.485320 7.766912 7.639035 2.827933 4.318693 2.582651 3.301119 4.344603 4.697971 4.313557 4.519641 5.542436 0.000000 6.691619 8.654803 2.110649 2.617052 2.623442 4.117324 3.880528 5.084773 4.991241 1.104267 3.413673 2.149326 4.133946 6.297215 6.440553 7.434338 7.507802 2.682941 5.589557 2.820919 1.923866 3.168615 4.388412 4.655991 3.891752 4.448992 1.777302 0.000000 8.558473 9.643266 2.107700 3.447516 4.576555 3.883290 5.933157 5.406715 6.219057 2.690330 1.106129 2.616098 2.178565 7.607199 6.264140 8.232266 7.655194 4.111660 2.789185 3.960917 4.756460 4.619651 3.748772 3.697159 6.282004 6.751479 3.150384 3.680947 0.000000 7.466919 8.199421 2.118034 2.756183 4.031940 2.499849 5.146277 3.989059 5.042608 3.415085 1.104595 3.975600 2.180616 6.352501 4.648595 6.779907 6.058579 5.492972 2.742614 3.388232 4.608088 4.006431 2.319051 2.158472 5.637094 6.018710 3.833386 4.214663 1.757257 0.000000 8.705634 10.406746 2.701970 4.048503 4.352777 5.104430 5.869087 6.435913 6.728649 2.165482 3.228740 1.107138 4.331224 8.115912 7.630717 9.086762 8.885401 2.189602 5.321091 4.633522 3.951491 4.310228 4.900461 5.446151 6.177272 6.372832 3.089141 2.539080 2.688481 3.958915 0.000000 9.322388 10.845632 2.891327 4.311874 5.107014 5.330644 6.515785 6.750259 7.220239 2.194685 2.797836 1.107335 3.312583 8.621388 7.832066 9.487266 9.149082 2.172462 4.146150 4.576379 4.804205 5.334695 5.362050 5.335861 6.631129 7.235425 2.509154 3.077336 2.146866 3.775303 1.779573 0.000000 7.255536 7.986466 2.849137 2.922628 4.454466 3.078991 5.148614 4.158986 5.037977 3.494372 2.195405 4.475415 1.108138 6.221287 4.772806 6.646826 6.026668 5.642038 2.183681 2.581201 4.894046 5.025957 3.776431 2.368315 5.141380 6.226039 3.104875 4.317047 3.096708 2.567562 5.048626 4.202551 0.000000 8.450733 9.522266 2.888608 3.647845 5.022265 4.319168 6.012789 5.582892 6.281377 2.858891 2.197416 3.357308 1.107690 7.564881 6.393527 8.179477 7.672434 4.349815 2.179112 3.384787 5.110747 5.580282 4.811777 3.850408 5.931200 7.013037 2.304945 3.873355 2.522944 3.097931 4.144499 2.835012 1.775259 0.000000 5.302708 4.672515 5.165768 4.199897 4.911274 2.724853 4.740922 2.174565 3.444297 6.505587 5.048605 7.687800 5.255806 3.898194 1.096119 3.417282 2.171068 9.031988 5.682189 4.434761 5.981266 4.949479 3.013372 2.471455 5.290441 5.490074 6.677272 6.812999 6.015143 4.303808 7.711723 7.776175 4.556378 6.219016 0.000000 4.615878 2.799772 7.238862 5.992017 6.250027 4.726034 5.472252 3.461757 3.954375 8.450988 7.390246 9.775900 7.540842 3.447543 2.186278 2.180996 1.097122 10.994598 8.059352 6.057984 7.298421 6.325728 5.072546 4.760474 5.914661 5.924283 8.570366 8.529698 8.398772 6.732929 9.807096 10.005614 6.693987 8.402275 2.507557 0.000000 9.480927 11.422473 4.243375 5.220350 5.594502 6.628672 6.759745 7.770134 7.820650 2.804478 4.770650 2.201170 4.944992 9.110649 9.021245 10.196953 10.168317 1.106870 6.058772 5.122860 4.864128 6.108965 6.912670 6.813890 6.534013 7.345175 2.621573 2.990045 4.509279 5.840154 3.115069 2.556641 5.491329 4.100354 9.215827 11.130978 0.000000 8.963985 11.091002 4.163904 5.073105 4.990341 6.508497 6.223584 7.569674 7.449744 2.836776 5.064612 2.200647 5.714095 8.717955 8.915416 9.906553 10.005981 1.106324 6.937936 5.252467 4.104577 5.298292 6.609307 6.956520 6.166364 6.579973 3.244642 2.510381 4.798117 5.988611 2.537248 3.101380 6.214448 5.129294 9.222422 11.025226 1.786532 0.000000 10.403641 12.336697 4.728508 5.961315 6.228284 7.248287 7.587094 8.514396 8.646915 3.520597 5.145647 2.200582 5.679742 9.991630 9.760695 11.068547 10.976268 1.105132 6.592509 6.170623 5.517846 6.448703 7.262925 7.487544 7.584843 8.062036 3.821724 3.723312 4.549102 6.100421 2.557086 2.497986 6.433311 5.008690 9.883512 11.929634 1.786347 1.786438 0.000000 10.053760 10.687985 4.233681 5.181960 6.617181 5.243781 7.715542 6.626086 7.682982 4.701849 2.811825 4.666586 2.198235 8.951385 7.093110 9.296430 8.463643 5.879238 1.106927 5.298918 6.914483 6.829288 5.342175 4.515535 7.900926 8.689222 4.588786 5.794266 2.583907 3.067696 5.044440 3.779669 3.109629 2.551226 6.546536 8.985448 5.903416 6.788822 6.181061 0.000000 9.075403 9.344576 4.224207 4.710759 6.210782 4.291054 7.071179 5.485734 6.710234 5.127274 2.830137 5.544431 2.199878 7.851661 5.677334 7.981409 7.005478 6.905970 1.106887 4.828691 6.769740 6.402685 4.450529 3.348385 7.330759 8.077813 5.045220 6.113874 3.171584 2.555609 5.833962 4.907652 2.545055 3.107006 4.994805 7.409852 6.952460 7.658256 7.400224 1.785201 0.000000 9.721135 10.156149 4.786847 5.317147 6.855556 5.286999 7.668118 6.422691 7.474976 5.239440 3.533346 5.608595 2.205095 8.607891 6.728755 8.835495 7.984342 6.703866 1.105269 5.099419 7.225973 7.280559 5.701548 4.371116 7.678202 8.732247 4.802630 6.268142 3.799956 3.775787 6.192647 4.850261 2.541461 2.522826 6.180279 8.428354 6.480310 7.563122 7.183835 1.786733 1.786624 0.000000 0.993839 2.126058 7.530553 6.070250 5.327344 5.783853 3.834814 4.398348 3.245582 8.180823 8.473488 9.619260 8.847544 1.958989 4.611746 2.433308 3.834416 10.351415 10.000390 5.983143 5.931377 5.617409 6.276245 6.483536 3.936732 3.542956 8.327066 7.680879 9.448257 8.276261 9.680119 10.280370 8.028793 9.306482 5.689094 4.546362 10.455485 9.955040 11.395366 10.851079 9.779081 10.444740 0.000000 3.672082 0.986326 8.610225 7.185893 6.979335 6.264394 5.760659 4.755799 4.453274 9.615643 9.104495 11.041455 9.310129 3.232859 4.005593 2.006243 2.611906 12.064087 10.078034 7.144715 7.882000 7.123398 6.677566 6.589568 6.044182 5.850479 9.721544 9.428069 10.136517 8.605774 11.082958 11.464178 8.405003 10.019618 4.746322 2.487303 12.169388 11.893474 13.072297 11.018655 9.571441 10.430922 3.086420 0.000000 C16H25NO2 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 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:18,19,12,13,15,5,7,17,10,11,6,8,4,9,16,14,3,2,1/E:(1,2)(3,4)(9,10)/CRV:5.3,8.3,12.3,14.3,15.3,16.3/rA:44OONCCCCC3C3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s3;s10;s11;s1s9;s8;s2s14;s15s16;s12;s13;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s13;s13;s15;s17;s18;s18;s18;s19;s19;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6869169 0.1676166 0.1397005 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= 13530 NPrTT= 67635 LenC2= 11816 LenP2D= 37296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.65D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 230 230 230 230 230 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -828.383497100537 -828.497449620861 -0.113952520323 -828.754759437442 -0.257309816581 -828.767217348929 -0.012457911487 -828.783867193158 -0.016649844229 -828.784867376593 -0.001000183435 -828.784923478152 -0.000056101559 -828.784931247636 -0.000007769484 -828.785127016165 -0.000195768529 -828.785126754414 0.000000261751 -828.785127464827 -0.000000710413 -828.785127597725 -0.000000132899 -828.785127608509 -0.000000010784 -828.785127609138 -0.000000000629 -828.785127609166 -0.000000000028 -828.785127609215 -0.000000000049 -828.785127609 16 8.245023400289e+02 -4.841877837716e+03 1.732543614907e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391502. IVT= 195202 IEndB= 195202 NGot= 2818572288 MDV= 2400179427 LenX= 2400179427 LenY= 2400121386 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= 28920 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 2818571604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425209096. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 3.16D+02 7.35D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 8.55D+01 1.93D+00. 132 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 2.67D-01 5.95D-02. 132 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 1.26D-04 7.78D-04. 63 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 8.71D-09 9.25D-06. 5 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 8.29D-13 1.56D-07. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 6.19D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 598 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.918 -4.421 194.142 -6.203 -8.939 121.882 373.204 5.301 352.396 -20.813 -30.592 216.179 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2706.400S Sat Sep 2 04:16:15 2017 -18.80260 -18.78067 -13.97551 -9.96214 -9.95435 -9.91845 -9.90694 -9.90510 -9.90493 -9.90399 -9.90356 -9.89542 -9.89142 -9.88719 -9.88517 -9.88500 -9.88181 -9.88084 -9.87945 -0.98156 -0.95252 -0.82420 -0.77804 -0.72683 -0.70002 -0.69071 -0.68285 -0.65860 -0.64187 -0.61144 -0.58446 -0.56590 -0.55146 -0.54146 -0.53109 -0.51153 -0.48568 -0.48120 -0.45834 -0.44304 -0.41807 -0.41512 -0.40994 -0.39545 -0.39441 -0.38550 -0.38016 -0.36919 -0.36114 -0.35710 -0.35387 -0.34483 -0.33634 -0.33335 -0.32547 -0.32082 -0.31494 -0.31167 -0.30745 -0.30284 -0.29897 -0.29237 -0.28829 -0.28570 -0.28340 -0.27258 -0.27063 -0.26662 -0.25906 -0.19909 -0.17816 -0.14866 -0.02505 -0.01578 0.01456 0.07040 0.07462 0.08864 0.09202 0.09798 0.10234 0.10457 0.10964 0.11479 0.12655 0.12834 0.13368 0.14019 0.14091 0.14933 0.15244 0.15771 0.16313 0.16597 0.17198 0.17481 0.17744 0.17773 0.18112 0.18285 0.19045 0.19272 0.19443 0.20162 0.20997 0.21435 0.21646 0.22585 0.23372 0.23524 0.24070 0.24946 0.25081 0.25734 0.26744 0.27551 0.27741 0.28236 0.28856 0.29248 0.29510 0.30342 0.30975 0.31501 0.32190 0.32566 0.33425 0.34762 0.34909 0.35648 0.36093 0.37199 0.37409 0.37810 0.38438 0.39203 0.39906 0.39953 0.40422 0.40765 0.41801 0.42711 0.43516 0.44036 0.44786 0.45121 0.45950 0.46938 0.47359 0.48019 0.49697 0.50186 0.50889 0.52740 0.53568 0.54328 0.56159 0.57687 0.59473 0.60301 0.61061 0.61583 0.63411 0.67845 0.68318 0.68430 0.71325 0.71735 0.74649 0.75170 0.78238 0.79843 0.81702 0.84954 0.86007 0.86866 0.88297 0.89763 0.90305 0.92943 0.94335 0.95484 0.96019 0.97275 0.98018 0.98807 1.00011 1.00508 1.03500 1.04375 1.04962 1.05903 1.07291 1.08032 1.08789 1.09538 1.10551 1.11545 1.12574 1.14444 1.15176 1.16861 1.17986 1.18842 1.19538 1.20184 1.21761 1.22926 1.23916 1.25153 1.29726 1.31718 1.36682 1.39389 1.41358 1.44716 1.48746 1.54463 1.68759 1.71163 1.76013 22.32866 22.50696 22.54555 22.55869 22.58184 22.60190 22.62051 22.64467 22.64886 22.66482 22.67541 22.67774 22.70203 22.72468 22.75367 22.81487 31.60295 41.50568 41.53596 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 38 39 40 41 42 43 44 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.442488 -0.493051 -0.122047 0.026591 -0.467403 -0.623437 -0.524604 0.374794 0.141593 -0.311309 -0.394271 -0.391902 -0.377793 0.001105 -0.433201 0.127338 -0.374021 -0.694852 -0.685316 0.183372 0.204937 0.221655 0.233386 0.228163 0.224669 0.247116 0.171282 0.193333 0.216172 0.224014 0.216974 0.199994 0.211297 0.207969 0.233853 0.219276 0.207291 0.210396 0.218812 0.208236 0.207240 0.218290 0.385101 0.371445 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C C C C C C C C C C C C -0.057387 -0.121606 -0.122047 0.209963 -0.040811 -0.161888 -0.052819 0.374794 0.141593 0.053307 0.045915 0.025066 0.041473 0.001105 -0.199349 0.127338 -0.154745 -0.058354 -0.051549 0.00000 -3.57865359e-01 8.90033216e-01 1.58869616e-01 2.47918396e+02 -4.42105831e+00 1.94141692e+02 -6.20305208e+00 -8.93904101e+00 1.21882360e+02 -3.0369 -0.0008 -0.0008 -0.0007 2.6533 10.3951 22.4752 36.0447 37.7229 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0581 35.9660 37.5568 58.4960 73.8781 85.2634 108.8600 131.7734 164.9726 186.1286 201.5166 217.4778 220.4367 232.0068 234.3301 247.2724 275.7109 287.6255 293.5276 309.1181 345.7767 364.1275 376.5959 431.3982 462.7429 488.4870 493.5727 501.3549 510.3812 537.7613 568.4895 589.3946 599.2049 657.5500 721.5810 735.8237 749.0120 756.9869 776.6004 797.8575 846.5436 864.3159 878.5633 887.4288 889.0162 893.2849 899.4551 920.3428 925.3700 1001.8454 1027.9771 1036.1579 1043.9031 1058.3761 1082.3170 1084.8912 1094.7958 1107.4665 1125.1492 1130.4948 1141.2675 1163.9937 1172.4124 1190.6019 1211.2855 1217.3377 1231.0067 1243.9034 1247.6215 1257.0634 1259.7119 1272.7331 1288.3509 1292.0883 1302.7874 1304.2006 1317.5907 1318.8930 1340.3170 1347.5167 1350.3879 1369.6500 1383.6345 1389.8194 1392.5212 1407.7796 1451.8545 1458.3262 1469.5925 1472.0204 1474.6552 1477.5745 1478.9824 1479.8619 1480.7256 1483.9545 1489.4227 1491.7408 1500.0620 1603.4981 1632.3978 2827.6156 2846.6956 2957.6561 2967.2292 2969.5083 2972.4973 2975.4605 2982.0503 2998.0294 3005.1370 3018.4358 3027.5992 3031.1758 3036.3572 3043.6558 3052.8832 3065.7758 3067.4874 3070.9658 3071.1994 3075.2001 3115.9633 3139.9835 3521.5219 3625.7760 3.7583 3.5971 2.7439 3.0478 1.9727 2.4222 2.7043 3.1628 3.3241 3.5214 2.0138 2.3948 1.8460 1.2756 2.1166 1.1682 2.6253 4.3471 3.0739 3.5045 4.4415 2.6191 2.5880 3.1946 3.6666 4.1523 1.1259 3.4686 3.4873 3.7863 3.5831 3.9578 3.1871 4.5250 4.3581 1.2972 1.5986 1.6200 1.4062 2.1893 2.1349 1.3620 2.0857 1.4502 1.5691 2.2390 1.9195 1.5771 2.0880 3.0957 2.7850 3.0283 2.5684 2.4003 2.0367 2.0496 2.1274 2.6664 1.6159 1.4093 1.2469 1.8737 2.2380 2.0648 1.3322 1.9757 2.1038 1.3662 1.2728 1.3800 1.3717 2.3875 1.2064 1.2417 1.2655 1.3442 1.4820 1.3037 1.4741 1.5950 1.3592 1.4688 1.3603 1.2073 1.2968 4.7224 1.1996 1.1040 1.0793 1.0888 1.0723 1.0501 1.0506 1.1119 1.0773 3.0472 1.7395 1.1236 1.2518 7.5365 7.1558 1.0802 1.0718 1.0635 1.0674 1.0356 1.0356 1.0595 1.0607 1.0632 1.0625 1.0974 1.0907 1.0959 1.0916 1.0947 1.1006 1.0994 1.1011 1.1002 1.0996 1.0994 1.0870 1.0966 1.0647 1.0666 0.0011 0.0027 0.0023 0.0061 0.0063 0.0104 0.0189 0.0324 0.0533 0.0719 0.0482 0.0667 0.0529 0.0405 0.0685 0.0421 0.1176 0.2119 0.1560 0.1973 0.3129 0.2046 0.2163 0.3503 0.4626 0.5838 0.1616 0.5137 0.5352 0.6451 0.6823 0.8101 0.6742 1.1527 1.3370 0.4138 0.5284 0.5469 0.4997 0.8211 0.9014 0.5995 0.9485 0.6729 0.7307 1.0527 0.9149 0.7871 1.0535 1.8307 1.7340 1.9156 1.6491 1.5841 1.4057 1.4213 1.5023 1.9268 1.2053 1.0612 0.9569 1.4957 1.8125 1.7245 1.1516 1.7250 1.8783 1.2455 1.1672 1.2848 1.2825 2.2786 1.1798 1.2213 1.2655 1.3471 1.5159 1.3361 1.5603 1.7064 1.4603 1.6234 1.5343 1.3740 1.4816 5.5142 1.4898 1.3833 1.3734 1.3900 1.3739 1.3508 1.3540 1.4347 1.3916 3.9536 2.2736 1.4731 1.6596 11.4171 11.2347 5.0885 5.1172 5.4813 5.5371 5.3804 5.3914 5.5264 5.5573 5.6302 5.6535 5.8907 5.8904 5.9325 5.9296 5.9749 6.0437 6.0882 6.1044 6.1131 6.1106 6.1256 6.2179 6.3703 7.7792 8.2612 0.4882 0.2094 0.0636 0.3411 0.0030 0.3240 0.2010 1.4696 0.0356 1.9675 1.1383 2.4886 0.7156 0.7182 0.1932 176.5518 3.5517 5.8055 1.5779 4.8802 1.2328 1.0809 3.3446 5.8375 0.6378 4.6644 122.8925 2.1196 1.4280 4.8572 20.4125 4.6669 5.9552 2.9973 2.7055 5.3226 4.0288 9.2091 46.5722 4.1149 5.4578 8.0623 27.3787 4.8726 24.9346 6.5896 39.8186 11.4949 14.5704 22.8968 126.2786 1.3149 15.9064 13.3266 4.8900 4.4700 1.2127 41.1041 18.0870 59.7836 2.9029 10.6246 16.0661 10.6759 25.4988 6.9353 23.0990 41.1332 6.0297 79.4555 111.6660 85.3688 4.1248 5.2001 1.2352 1.9653 1.0300 4.1417 1.4320 11.0813 6.4970 9.0971 11.3760 17.4980 3.0283 8.8206 8.1351 13.8038 4.0446 10.5347 7.1612 6.8606 8.1153 13.0119 5.8104 78.0835 19.3708 16.5181 17.3443 10.6756 10.6037 42.5274 106.8060 21.2657 18.5848 48.3098 42.6314 14.3041 15.1727 26.1089 71.5609 8.1007 2.9180 24.4682 18.1018 26.6576 4.7263 30.1812 140.7066 15.9829 99.3190 69.1839 13.9860 18.4278 79.8279 54.4793 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.04 0.13 -0.02 0.01 -0.09 0.00 0.01 0.00 0.01 0.01 0.04 0.00 -0.02 0.14 0.00 -0.02 -0.01 0.01 0.03 0.17 -0.01 -0.01 -0.03 0.00 0.01 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