Gaussian 09 GINC-KIMIK2028 CBGUSER 000209582 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.16259999999988 0 1 AuxInfo=1/0/N:9,10,17,16,15,14,12,5,6,7,13,11,4,8,2,3,1/E:(1,2)/CRV:5.3,6.3,7.3,11.3,12.3,14.3/rA:41ONNCCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s2;s3;s7;s7;s8;s8;s12;s11;s13s14;s11;s13;s4;s5;s5;s6;s6;s7;s2;s3;s9;s9;s9;s10;s10;s10;s12;s1;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20303.inp" -scrdir="/scratch/" chk=000209582.chk nprocshared=4 mem=7GB #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 000209582 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 16 14 14 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 15.9949146 14.0030740 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 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 2 2 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 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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 4 33 5 7 24 6 8 25 5 6 18 19 20 21 22 9 10 23 11 12 26 27 28 29 30 31 14 16 13 32 15 17 15 34 35 36 37 38 39 40 41 1.4304 0.9818 1.489 1.4955 1.0235 1.4801 1.4228 1.0214 1.5448 1.5458 1.1191 1.1085 1.1152 1.117 1.1158 1.5346 1.5384 1.1228 1.4246 1.4066 1.0948 1.0946 1.0987 1.0943 1.096 1.0941 1.397 1.4959 1.4013 1.0897 1.4007 1.4947 1.3976 1.0905 1.0858 1.0973 1.0988 1.1003 1.1003 1.0974 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 7 6 6 8 1 1 1 5 5 6 2 2 2 4 4 19 3 3 3 4 4 21 2 2 2 9 9 10 3 3 11 7 7 7 26 26 27 7 7 7 29 29 30 8 8 14 8 8 13 12 12 15 11 11 15 13 13 14 11 11 11 36 36 37 13 13 13 39 39 40 1 2 2 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 33 7 24 24 8 25 25 5 6 18 6 18 18 4 19 20 19 20 20 4 21 22 21 22 22 9 10 23 10 23 23 11 12 12 26 27 28 27 28 28 29 30 31 30 31 31 14 16 16 13 32 32 15 17 17 15 34 34 14 35 35 36 37 38 37 38 38 39 40 41 40 41 41 111.6982 113.8753 110.0803 110.4929 119.6005 111.866 114.3404 108.5436 110.7186 101.9473 115.2249 110.063 109.5214 107.9082 114.0933 110.2563 111.2632 107.4535 105.6808 116.9053 109.2228 106.9816 108.3458 108.8672 105.9883 107.5953 113.5348 107.1927 110.6295 108.8953 108.8531 119.5983 120.6665 119.5756 111.0198 112.4283 110.7622 107.5793 107.6114 107.2209 111.8086 110.9154 112.1269 107.0427 107.7738 106.8999 118.6663 121.6188 119.7099 120.6828 119.8741 119.426 119.7118 119.6026 120.6851 121.5977 119.4248 118.9773 119.7627 120.4169 119.8197 112.0212 112.0345 111.0834 106.6023 108.3662 106.446 110.6503 112.7197 111.859 107.1323 107.077 107.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 7 7 7 24 24 24 5 5 5 24 24 24 8 8 8 25 25 25 6 6 25 25 1 1 1 6 6 6 18 18 18 1 1 1 5 5 5 18 18 18 2 2 2 10 10 10 23 23 23 2 2 2 9 9 9 23 23 23 3 3 12 12 3 3 11 11 8 8 16 16 8 8 8 14 14 14 8 8 32 32 12 12 17 17 12 12 12 15 15 15 11 11 34 34 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 13 13 13 13 15 15 15 15 17 17 17 17 17 17 15 15 15 15 5 6 18 4 19 20 4 19 20 9 10 23 9 10 23 4 21 22 4 21 22 11 12 11 12 2 19 20 2 19 20 2 19 20 3 21 22 3 21 22 3 21 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 14 16 14 16 13 32 13 32 15 34 15 34 36 37 38 36 37 38 15 17 15 17 14 35 14 35 39 40 41 39 40 41 13 35 13 35 -68.4352 58.9714 175.408 152.5808 -83.2254 35.5004 -82.7084 41.4855 160.2113 -172.9686 64.2613 -55.9842 62.5416 -60.2285 179.526 71.8777 -51.5398 -165.8379 -65.7471 170.8354 56.5374 -155.7044 28.9059 -19.0595 165.5508 -165.9607 68.1586 -47.0787 69.2535 -56.6273 -171.8645 -55.1695 178.9498 63.7126 -83.0712 40.7946 155.6284 40.5736 164.4394 -80.7267 165.2795 -70.8547 43.9791 171.2287 -68.1984 51.7358 -64.2306 56.3423 176.2764 55.3604 175.9334 -64.1325 -61.7481 178.8543 59.4255 177.1695 57.7718 -61.6569 57.5531 -61.8446 178.7267 -174.9538 4.2251 0.4867 179.6656 174.9232 -3.5647 -0.4675 -178.9554 -0.4838 179.6529 -179.6787 0.458 58.3251 178.0735 -63.0208 -122.5044 -2.756 116.1497 0.4287 -179.3149 178.9233 -0.8202 -0.4117 179.8988 179.329 -0.3605 74.3279 -165.7323 -44.968 -105.4131 14.5267 135.291 0.4495 -179.8592 -179.6866 0.0047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 246 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 41 41 41 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= 11325 NPrTT= 56374 LenC2= 10213 LenP2D= 32485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.02D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00252 0.00261 0.00275 0.00328 0.00475 0.00529 0.00779 0.00819 0.00838 0.01238 0.01477 0.01580 0.01691 0.01766 0.01909 0.02022 0.02085 0.02102 0.02107 0.02125 0.02509 0.03756 0.04065 0.04236 0.04702 0.04883 0.05063 0.05376 0.05459 0.05489 0.05512 0.05569 0.05653 0.05988 0.07037 0.07170 0.07223 0.07248 0.07691 0.09099 0.09552 0.12201 0.12603 0.12843 0.15181 0.15589 0.15909 0.15958 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16007 0.16012 0.16031 0.16091 0.16124 0.16379 0.17282 0.17688 0.18499 0.20166 0.21541 0.22381 0.22873 0.23286 0.23646 0.24750 0.24878 0.25024 0.25623 0.28095 0.28562 0.29282 0.29312 0.30900 0.31342 0.31713 0.31812 0.32074 0.32275 0.32705 0.32849 0.33274 0.33566 0.33652 0.33769 0.33800 0.33812 0.33886 0.33944 0.33975 0.34167 0.34230 0.34240 0.34313 0.34319 0.34452 0.34749 0.35294 0.35493 0.37598 0.40426 0.41801 0.43003 0.43808 0.43871 0.45222 0.45869 0.46312 0.47432 0.49360 0.51279 RFO step: Lambda=-3.98141202D-08. 1 2 3 0.00215020 0.00000384 0.00000000 0.00000259 0.00000207 0.00000207 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 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 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 2.78571 1.87718 2.79652 2.81222 1.94631 2.77888 2.66540 1.92440 2.92361 2.92850 2.08610 2.11025 2.08860 2.08877 2.09258 2.91427 2.93658 2.09562 2.71472 2.68923 2.08785 2.09443 2.08525 2.08889 2.09058 2.09337 2.66497 2.87005 2.67633 2.06941 2.67432 2.87285 2.67313 2.07378 2.07076 2.09770 2.08399 2.09793 2.09278 2.08605 2.08874 1.88506 2.04181 1.96514 1.93062 2.18884 2.03733 2.02447 1.91185 1.93587 1.83077 1.98486 1.89790 1.89577 1.95012 1.99088 1.89265 1.89647 1.86689 1.86074 1.98443 1.90999 1.91115 1.89904 1.88979 1.86566 1.89910 1.98937 1.85272 1.94061 1.88957 1.88809 2.07170 2.12675 2.08469 1.93622 1.93365 1.92647 1.87789 1.90037 1.88776 1.94061 1.93876 1.92938 1.88207 1.88785 1.88308 2.06439 2.10549 2.11331 2.11891 2.09197 2.07217 2.07617 2.09432 2.11269 2.13084 2.06806 2.08428 2.09122 2.09492 2.09703 1.95931 1.93229 1.95682 1.86790 1.87462 1.86802 1.94001 1.94391 1.94598 1.87581 1.86873 1.88598 -1.25769 0.94750 2.99107 2.59608 -1.52760 0.54273 -1.42193 0.73757 2.80790 -3.00163 1.10493 -0.97149 1.00024 -1.17639 3.03037 1.72261 -0.40469 -2.44435 -1.70227 2.45362 0.41396 2.90729 -0.24420 0.04713 -3.10436 -3.04175 1.02961 -0.97299 1.06440 -1.14743 3.13316 -1.05019 3.02116 1.01856 -1.05928 1.07408 3.09579 1.10481 -3.04502 -1.02330 -3.06259 -0.92923 1.09248 3.08895 -1.10967 0.98090 -0.98919 1.09537 -3.09725 1.08260 -3.11602 -1.02546 -0.96628 -3.06240 1.13086 -3.12057 1.06650 -1.02344 1.08993 -1.00618 -3.09612 3.13512 -0.00558 0.00317 -3.13753 3.13548 -0.02356 -0.01608 3.10807 0.00735 -3.13672 -3.13514 0.00398 1.05731 -3.13960 -1.05483 -2.08336 0.00291 2.08768 0.01822 -3.11923 -3.10612 0.03961 -0.00754 3.12899 3.12986 -0.01679 1.32149 -2.87044 -0.76218 -1.81587 0.27538 2.38364 -0.00522 3.14144 3.13887 0.00234 -0.00003 -0.00002 -0.00002 -0.00005 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 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0.00003 -0.00006 -0.00012 0.00010 0.00002 0.00004 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00004 0.00000 0.00001 -0.00004 0.00000 0.00002 -0.00008 0.00006 -0.00001 0.00008 -0.00007 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00005 0.00001 0.00003 -0.00003 -0.00005 0.00002 0.00001 0.00003 -0.00003 -0.00001 -0.00002 -0.00090 -0.00076 -0.00086 -0.00125 -0.00114 -0.00118 -0.00126 -0.00116 -0.00119 -0.00028 -0.00031 -0.00021 -0.00022 -0.00025 -0.00015 -0.00088 -0.00117 -0.00104 0.00010 -0.00019 -0.00006 0.00075 0.00088 -0.00022 -0.00010 -0.00039 -0.00047 -0.00043 -0.00066 -0.00074 -0.00070 -0.00033 -0.00041 -0.00037 -0.00016 0.00003 -0.00001 -0.00003 0.00016 0.00012 -0.00027 -0.00009 -0.00012 -0.00020 -0.00018 -0.00019 -0.00019 -0.00016 -0.00018 -0.00025 -0.00023 -0.00024 0.00010 0.00007 0.00004 0.00000 -0.00002 -0.00005 0.00002 -0.00001 -0.00004 0.00005 0.00004 -0.00008 -0.00008 0.00004 0.00002 0.00016 0.00015 -0.00007 0.00002 -0.00006 0.00002 0.00004 0.00010 0.00008 0.00003 0.00009 0.00007 -0.00011 -0.00014 -0.00009 -0.00012 -0.00004 -0.00002 -0.00001 0.00001 0.00082 0.00080 0.00080 0.00079 0.00077 0.00078 0.00013 0.00011 0.00004 0.00002 0.00012 -0.00007 -0.00013 -0.00018 -0.00010 -0.00021 -0.00019 -0.00003 0.00007 0.00004 0.00000 -0.00004 -0.00002 0.00003 0.00001 0.00002 -0.00002 -0.00003 0.00005 0.00009 0.00002 0.00001 0.00001 0.00003 0.00002 -0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00027 0.00026 0.00012 0.00012 0.00016 0.00023 0.00027 -0.00008 0.00037 -0.00002 -0.00015 0.00003 -0.00015 0.00016 -0.00014 0.00024 -0.00008 -0.00006 -0.00014 0.00028 0.00006 -0.00007 0.00013 -0.00033 -0.00009 0.00011 -0.00017 0.00000 0.00010 0.00001 -0.00006 0.00001 0.00008 -0.00009 0.00006 -0.00002 0.00008 -0.00001 -0.00005 -0.00008 -0.00019 0.00013 0.00004 0.00005 -0.00005 0.00003 0.00006 -0.00011 0.00005 0.00002 0.00004 -0.00005 0.00005 -0.00001 -0.00004 0.00001 -0.00002 0.00001 -0.00005 0.00001 0.00004 -0.00001 0.00006 0.00003 0.00001 0.00000 -0.00010 0.00000 0.00001 0.00007 -0.00004 0.00000 -0.00004 -0.00169 -0.00167 -0.00168 -0.00348 -0.00356 -0.00365 -0.00293 -0.00301 -0.00310 0.00011 0.00001 0.00019 -0.00042 -0.00052 -0.00035 -0.00195 -0.00235 -0.00223 0.00092 0.00052 0.00063 0.00219 0.00232 -0.00065 -0.00052 -0.00054 -0.00042 -0.00019 -0.00085 -0.00073 -0.00050 -0.00059 -0.00047 -0.00024 -0.00066 -0.00030 -0.00052 -0.00059 -0.00023 -0.00045 -0.00075 -0.00039 -0.00061 0.00041 0.00044 0.00038 0.00035 0.00037 0.00032 0.00035 0.00037 0.00031 0.00069 0.00066 0.00052 0.00058 0.00056 0.00042 0.00054 0.00052 0.00038 0.00008 0.00013 -0.00005 0.00000 -0.00005 0.00027 0.00009 0.00041 -0.00004 0.00001 -0.00009 -0.00004 0.00033 0.00037 0.00031 0.00039 0.00043 0.00037 -0.00004 0.00006 -0.00036 -0.00026 -0.00005 0.00000 -0.00015 -0.00010 0.00121 0.00116 0.00117 0.00131 0.00126 0.00127 0.00009 0.00004 0.00003 -0.00001 2.78583 1.87710 2.79639 2.81204 1.94621 2.77867 2.66521 1.92437 2.92368 2.92855 2.08610 2.11021 2.08858 2.08879 2.09260 2.91430 2.93656 2.09560 2.71477 2.68932 2.08787 2.09444 2.08527 2.08892 2.09060 2.09335 2.66493 2.87006 2.67629 2.06942 2.67434 2.87287 2.67316 2.07378 2.07075 2.09770 2.08401 2.09795 2.09280 2.08606 2.08874 1.88533 2.04207 1.96526 1.93074 2.18900 2.03756 2.02474 1.91176 1.93624 1.83074 1.98472 1.89793 1.89562 1.95028 1.99074 1.89289 1.89640 1.86683 1.86060 1.98471 1.91005 1.91108 1.89917 1.88946 1.86557 1.89922 1.98920 1.85272 1.94071 1.88958 1.88803 2.07170 2.12684 2.08460 1.93628 1.93363 1.92654 1.87788 1.90033 1.88768 1.94042 1.93890 1.92941 1.88212 1.88780 1.88311 2.06445 2.10538 2.11336 2.11893 2.09202 2.07211 2.07622 2.09431 2.11265 2.13085 2.06804 2.08429 2.09117 2.09493 2.09707 1.95930 1.93235 1.95686 1.86790 1.87462 1.86792 1.94001 1.94393 1.94605 1.87577 1.86872 1.88595 -1.25939 0.94583 2.98939 2.59261 -1.53115 0.53908 -1.42486 0.73456 2.80480 -3.00151 1.10494 -0.97131 0.99982 -1.17691 3.03002 1.72066 -0.40704 -2.44658 -1.70135 2.45413 0.41459 2.90948 -0.24188 0.04648 -3.10487 -3.04228 1.02919 -0.97318 1.06355 -1.14816 3.13265 -1.05078 3.02070 1.01832 -1.05995 1.07377 3.09527 1.10422 -3.04525 -1.02375 -3.06335 -0.92963 1.09187 3.08937 -1.10923 0.98127 -0.98884 1.09575 -3.09693 1.08295 -3.11565 -1.02514 -0.96559 -3.06173 1.13138 -3.11999 1.06706 -1.02302 1.09048 -1.00566 -3.09574 3.13520 -0.00545 0.00313 -3.13752 3.13543 -0.02328 -0.01599 3.10848 0.00731 -3.13670 -3.13523 0.00394 1.05764 -3.13923 -1.05452 -2.08298 0.00333 2.08804 0.01819 -3.11917 -3.10648 0.03935 -0.00759 3.12899 3.12972 -0.01689 1.32270 -2.86928 -0.76101 -1.81456 0.27665 2.38491 -0.00513 3.14148 3.13891 0.00233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000008 0.008546 0.002150 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.756527e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 4 33 5 7 24 6 8 25 5 6 18 19 20 21 22 9 10 23 11 12 26 27 28 29 30 31 14 16 13 32 15 17 15 34 35 36 37 38 39 40 41 1.4741 0.9934 1.4799 1.4882 1.0299 1.4705 1.4105 1.0183 1.5471 1.5497 1.1039 1.1167 1.1052 1.1053 1.1073 1.5422 1.554 1.109 1.4366 1.4231 1.1048 1.1083 1.1035 1.1054 1.1063 1.1078 1.4102 1.5188 1.4163 1.0951 1.4152 1.5202 1.4146 1.0974 1.0958 1.1101 1.1028 1.1102 1.1075 1.1039 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 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 4 5 5 7 6 6 8 1 1 1 5 5 6 2 2 2 4 4 19 3 3 3 4 4 21 2 2 2 9 9 10 3 3 11 7 7 7 26 26 27 7 7 7 29 29 30 8 8 14 8 8 13 12 12 15 11 11 15 13 13 14 11 11 11 36 36 37 13 13 13 39 39 40 1 2 2 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 33 7 24 24 8 25 25 5 6 18 6 18 18 4 19 20 19 20 20 4 21 22 21 22 22 9 10 23 10 23 23 11 12 12 26 27 28 27 28 28 29 30 31 30 31 31 14 16 16 13 32 32 15 17 17 15 34 34 14 35 35 36 37 38 37 38 38 39 40 41 40 41 41 108.0059 116.987 112.5943 110.6166 125.4114 116.7305 115.9936 109.5407 110.9169 104.8951 113.7243 108.7415 108.6195 111.7334 114.0691 108.4409 108.6599 106.9652 106.6127 113.6996 109.4343 109.5006 108.8069 108.2771 106.8946 108.8107 113.9824 106.1532 111.1887 108.2641 108.1793 118.6996 121.8541 119.444 110.9373 110.7899 110.3784 107.5951 108.8832 108.1605 111.1887 111.083 110.545 107.8346 108.1659 107.8927 118.2807 120.6358 121.0835 121.4048 119.8613 118.7265 118.9557 119.9956 121.0483 122.0882 118.4911 119.4206 119.8183 120.0301 120.151 112.2602 110.712 112.1178 107.0226 107.4076 107.0296 111.1544 111.378 111.4966 107.4762 107.0701 108.0589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 7 7 7 24 24 24 5 5 5 24 24 24 8 8 8 25 25 25 6 6 25 25 1 1 1 6 6 6 18 18 18 1 1 1 5 5 5 18 18 18 2 2 2 10 10 10 23 23 23 2 2 2 9 9 9 23 23 23 3 3 12 12 3 3 11 11 8 8 16 16 8 8 8 14 14 14 8 8 32 32 12 12 17 17 12 12 12 15 15 15 11 11 34 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 13 13 13 13 15 15 15 15 17 17 17 17 17 17 15 15 15 5 6 18 4 19 20 4 19 20 9 10 23 9 10 23 4 21 22 4 21 22 11 12 11 12 2 19 20 2 19 20 2 19 20 3 21 22 3 21 22 3 21 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 14 16 14 16 13 32 13 32 15 34 15 34 36 37 38 36 37 38 15 17 15 17 14 35 14 35 39 40 41 39 40 41 13 35 13 -72.0605 54.288 171.3756 148.7446 -87.5249 31.0964 -81.4707 42.2598 160.881 -171.9805 63.3078 -55.6626 57.3095 -67.4023 173.6274 98.6982 -23.1871 -140.0508 -97.5329 140.5818 23.7182 166.5752 -13.9917 2.7003 -177.8666 -174.2794 58.9923 -55.7485 60.9857 -65.7426 179.5166 -60.1717 173.1 58.3592 -60.6925 61.5401 177.3758 63.3008 -174.4667 -58.6309 -175.4737 -53.2411 62.5946 176.9839 -63.5793 56.2012 -56.6765 62.7603 -177.4592 62.0284 -178.5348 -58.7543 -55.3636 -175.4624 64.7933 -178.7956 61.1057 -58.6386 62.4486 -57.6501 -177.3944 179.6289 -0.3199 0.1818 -179.767 179.6496 -1.3498 -0.9214 178.0792 0.4212 -179.7207 -179.6302 0.2279 60.5795 -179.8861 -60.4375 -119.3679 0.1665 119.6151 1.0441 -178.7186 -177.9675 2.2698 -0.4323 179.2779 179.3279 -0.9619 75.716 -164.464 -43.6696 -104.0417 15.7784 136.5727 -0.299 179.9911 179.8442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.16259999999988 AuxInfo=1/0/N:9,10,17,16,15,14,12,5,6,7,13,11,4,8,2,3,1/E:(1,2)/CRV:5.3,6.3,7.3,11.3,12.3,14.3/rA:41ONNCCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s2;s3;s7;s7;s8;s8;s12;s11;s13s14;s11;s13;s4;s5;s5;s6;s6;s7;s2;s3;s9;s9;s9;s10;s10;s10;s12;s1;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.689668 0.000000 3.242365 3.556977 0.000000 1.430357 2.453134 2.578909 0.000000 2.416124 1.488963 3.025269 1.544773 0.000000 2.449461 3.105196 1.480081 1.545800 2.609816 0.000000 4.809975 1.495523 4.915107 3.768398 2.501232 4.586785 0.000000 3.336634 4.586913 1.422817 3.267707 3.685586 2.509073 5.828494 0.000000 6.025912 2.445230 5.784229 4.819405 3.809368 5.395756 1.534607 6.891988 0.000000 5.445437 2.537819 5.219790 4.584117 3.087492 5.298731 1.538373 5.902599 2.526883 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4.518719 5.083188 2.152438 3.730765 7.068181 5.560826 3.728442 8.918100 8.008626 7.760733 7.113236 8.591935 7.711111 0.000000 0.993358 4.098310 2.593111 2.016219 2.730133 2.615560 5.257126 2.787290 6.540698 5.632313 3.918482 2.736525 3.834933 4.714997 4.699536 4.736450 4.584521 2.878806 2.543622 3.055790 2.968011 3.634605 5.311767 4.392717 3.341173 7.422648 6.791782 6.639023 4.993499 6.601685 5.945169 2.430375 0.000000 6.547455 8.124666 4.606070 6.858934 7.343061 5.951935 9.361660 3.435967 10.286616 9.296569 2.160907 3.901656 3.439464 1.097395 2.174930 2.738558 4.728760 7.815907 6.606867 8.140465 6.034085 6.585617 9.949026 7.654226 4.671085 11.250882 9.929990 10.552439 8.788182 10.348305 8.920377 4.996338 5.680252 0.000000 6.395476 8.958238 5.349147 7.078741 7.951663 6.330315 10.297184 3.938871 11.324396 10.463281 3.457751 3.435880 2.180761 2.181493 1.095801 4.731960 2.770412 7.857917 7.417655 8.592317 6.035623 7.184956 10.667943 8.706106 5.855668 12.327129 11.161844 11.418728 9.869461 11.524234 10.316715 4.334192 5.651667 2.504034 0.000000 5.211193 5.296110 2.894870 4.984761 4.811447 4.291137 6.302215 2.910605 7.176297 6.021438 2.194575 4.248028 4.918890 3.293299 4.526654 1.110055 6.415306 6.041569 3.926346 5.690642 4.994636 4.615478 7.053584 4.707311 2.281636 8.048943 6.744989 7.648035 5.634396 7.042462 5.505151 5.012857 4.434358 3.509667 5.419559 0.000000 6.493343 6.908222 3.975960 6.371262 6.447005 5.421339 7.988969 3.480795 8.755337 7.761081 2.169684 4.639122 4.882842 2.642763 4.056189 1.102799 6.378593 7.387009 5.627550 7.356637 5.869000 5.747535 8.760994 6.248052 3.517642 9.660117 8.233436 9.159147 7.409073 8.777272 7.179055 5.613202 5.674637 2.364577 4.728904 1.779083 0.000000 5.802925 5.660221 2.895502 5.330099 5.459312 4.173153 6.821908 2.907526 7.405551 6.842725 2.192899 4.247220 4.913277 3.293252 4.522800 1.110176 6.403833 6.243296 4.851364 6.491180 4.667733 4.257263 7.649541 4.893372 2.253296 8.372357 6.836951 7.700775 6.690025 7.896812 6.250368 5.022734 5.180065 3.513167 5.416905 1.789435 1.779260 0.000000 5.446997 8.479613 5.345930 6.158349 7.507144 5.533137 9.900635 4.285684 10.826407 10.526926 4.888856 2.975251 2.180085 4.420836 3.188396 6.379555 1.107452 6.503173 7.442805 8.024673 4.734349 6.406147 10.038483 8.452246 6.230980 11.863407 10.876749 10.610509 10.048594 11.570898 10.627500 2.993467 5.193387 5.292063 3.375938 6.987845 6.879547 6.714040 0.000000 5.898327 9.147105 5.903749 6.852581 8.006989 6.393945 10.498855 4.646575 11.582818 10.896806 4.906900 3.451241 2.180183 4.081868 2.676549 6.399893 1.103891 7.376498 7.730777 8.448568 5.821180 7.372998 10.636956 9.132803 6.711807 12.579157 11.631058 11.513147 10.270738 11.923533 10.984895 3.774852 5.418924 4.772740 2.444012 6.935113 6.711076 6.993221 1.783055 0.000000 4.432870 7.917751 5.129957 5.487577 6.733183 5.289758 9.231153 4.154569 10.339795 9.753886 4.902611 2.769767 2.182749 4.560818 3.374731 6.397221 1.105314 5.879447 6.627527 7.058261 4.679251 6.321755 9.243123 8.057368 6.069177 11.307026 10.518630 10.206461 9.141142 10.742364 9.981968 2.594028 4.152330 5.495188 3.675831 6.747438 6.970193 6.921040 1.779553 1.787952 0.000000 0.8965367 0.1872621 0.1660297 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= 213 213 213 213 213 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 11325 NPrTT= 56374 LenC2= 9925 LenP2D= 31344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.57D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 212 212 212 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -731.207255452000 -731.332351435229 -0.125095983229 -731.585608571188 -0.253257135959 -731.596531724757 -0.010923153569 -731.607527633291 -0.010995908534 -731.608817841277 -0.001290207986 -731.608848957339 -0.000031116062 -731.608852243197 -0.000003285858 -731.609219210609 -0.000366967412 -731.609219564064 -0.000000353456 -731.609219660662 -0.000000096598 -731.609219869532 -0.000000208870 -731.609219883912 -0.000000014380 -731.609219884204 -0.000000000292 -731.609219884249 -0.000000000045 -731.609219884277 -0.000000000028 -731.609219884 16 7.283681811779e+02 -4.193340403469e+03 1.487590039340e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 939524096 MDV= 654436021 LenX= 654436021 LenY= 654388056 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.40912973e-01 -2.97245428e-01 9.66966133e-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 8 7 7 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 -0.015588601 0.025987735 -0.014137983 0.001726206 0.018475956 0.003021108 0.001242166 0.014482505 -0.002869342 0.007446791 0.000107876 -0.001482163 0.009894659 -0.005274494 -0.011777652 0.005080863 -0.020874253 -0.008790198 0.001680271 -0.005571679 -0.004955354 0.009394795 -0.011399531 0.002168785 0.004961545 0.003372168 -0.005816549 0.001923911 0.006319307 0.001345464 -0.000430498 -0.000093191 0.002430272 0.000878774 0.000153439 -0.003131388 -0.002727134 0.004406720 -0.002836747 -0.002888343 0.001720222 0.004975186 -0.005528321 0.002135702 0.001728523 0.001897304 -0.006058004 0.004986782 -0.006508946 0.003679597 -0.009051445 -0.001335079 -0.005517132 0.011194202 -0.004969985 -0.000367469 0.002289441 0.000461570 -0.007810966 -0.001465045 0.007504280 -0.000118713 0.005950434 -0.002883449 0.004228186 0.000995705 -0.003581977 -0.008190595 0.002560986 0.001077023 -0.007942742 0.002869871 -0.001441840 -0.003847847 0.003768590 0.005680186 0.002403230 0.003851786 -0.003899045 -0.005858387 0.005251529 -0.000578782 0.000422787 -0.003987620 -0.005776230 0.005071176 -0.000185309 0.005899183 0.002804115 0.002998623 -0.002543069 -0.008660926 0.001962083 -0.001274511 0.000740721 -0.002703286 -0.006380265 -0.000594755 0.005894956 0.000201182 -0.000221412 0.004529467 -0.005851842 0.003399930 0.000424263 0.008880936 0.001479812 0.000547302 -0.002211761 0.001836335 0.001420665 0.003310224 -0.005422342 -0.000134048 -0.002479623 -0.002771834 -0.003387085 -0.002849192 0.001894115 0.002895657 0.002586624 0.001474639 -0.003350468 0.025987735 0.006068280 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -731.622371592889 -731.622388423617 -0.000016830728 -731.622387752551 0.000000671066 -731.622388725951 -0.000000973400 -731.622388738477 -0.000000012526 -731.622388743045 -0.000000004569 -731.622388743317 -0.000000000271 -731.622388743315 0.000000000002 -731.622388743316 -0.000000000001 -731.622388743 9 7.277813627422e+02 -4.117687689760e+03 1.450253272777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 939524096 MDV= 654436021 LenX= 654436021 LenY= 654388056 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= 23871 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 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 -18.750003 -14.011284 -13.981400 -9.942462 -9.938631 -9.931582 -9.930973 -9.917194 -9.901238 -9.900803 -9.896652 -9.891152 -9.884162 -9.884138 -9.883011 -9.880832 -9.880373 -0.919979 -0.850078 -0.822878 -0.760024 -0.709144 -0.700628 -0.673485 -0.645026 -0.644175 -0.619241 -0.608125 -0.581759 -0.546360 -0.528592 -0.523184 -0.515192 -0.458093 -0.449033 -0.441384 -0.426285 -0.410598 -0.407751 -0.406160 -0.389556 -0.386971 -0.376108 -0.374929 -0.359892 -0.358885 -0.352126 -0.345119 -0.344269 -0.340424 -0.332912 -0.328457 -0.320152 -0.311419 -0.301763 -0.299766 -0.296026 -0.293202 -0.285376 -0.270501 -0.250719 -0.217732 -0.200018 -0.171720 -0.160123 -0.022314 -0.008272 0.033141 0.056276 0.080538 0.088595 0.098169 0.104690 0.106503 0.109357 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0.50928 0.26164 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 O N N 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 -0.443567 -0.300258 -0.434957 -0.044740 -0.448481 -0.483110 -0.066014 0.288711 -0.698423 -0.680608 0.288222 -0.546885 0.476466 -0.384962 -0.466948 -0.853162 -0.822580 0.229527 0.201681 0.240483 0.247131 0.233990 0.212393 0.233011 0.301082 0.208943 0.194636 0.238304 0.231209 0.214547 0.197707 0.269844 0.352717 0.221044 0.228570 0.222125 0.241143 0.221553 0.230340 0.220238 0.229080 0.00000 7.24746520e-01 -6.68118520e-01 9.01782211e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8421 -1.6982 2.2921 3.3957 -100.2088 -108.5518 -103.6082 -2.2206 3.5366 -0.2517 3.9141 -4.4288 0.5147 -2.2206 3.5366 -0.2517 -6.0274 31.0032 6.7890 3.0810 32.2500 7.3161 -22.6982 -2.9578 10.1381 4.5738 -6935.3637 -609.3852 -1242.6414 45.9286 -154.2391 35.0368 184.4165 -215.1570 179.6111 -1357.0921 -1389.0286 -322.4446 15.0072 -50.1351 23.1379 0 -731.6223887 3.797E-9 1.423E-5 2.910048,-3.2927243,0.3826764,-1.6509504,2.6293384,-0.1871575 C01 [X(C14H24N2O1)] 0.7247465 -0.6681185 0.9017822 @ 0.000029075 -0.000002589 0.000043747 0.000012435 0.000039395 0.000032007 0.000023529 -0.000025552 -0.000016784 -0.000028410 0.000043086 -0.000032021 0.000035096 -0.000020415 -0.000001843 -0.000026908 0.000032249 0.000034536 -0.000032159 -0.000027277 -0.000025742 0.000007204 -0.000002138 -0.000006475 0.000006404 0.000005613 0.000007001 -0.000004216 -0.000007736 -0.000009416 -0.000030251 0.000008369 0.000001434 0.000006445 0.000007783 0.000007248 -0.000001386 0.000004562 0.000001002 0.000019256 -0.000008600 0.000012723 -0.000016968 -0.000001883 -0.000015862 0.000007990 0.000017448 -0.000012042 0.000015228 -0.000001976 0.000014414 0.000002242 -0.000012047 0.000002862 -0.000002959 -0.000004318 0.000001469 -0.000009584 0.000001831 0.000007334 0.000002683 -0.000013218 -0.000011634 0.000008803 0.000002315 -0.000010621 -0.000011055 -0.000000596 0.000010964 0.000005764 0.000013390 -0.000001778 -0.000000700 -0.000004034 0.000009341 0.000010778 -0.000003665 -0.000001805 -0.000000627 -0.000005998 -0.000000855 0.000002535 -0.000004218 -0.000003011 -0.000014154 0.000004506 0.000000365 0.000008603 0.000001535 0.000004569 -0.000003255 -0.000001523 0.000003131 -0.000002848 -0.000000315 -0.000008029 -0.000002629 -0.000008977 -0.000025849 -0.000001558 -0.000003587 -0.000000643 -0.000000330 -0.000000373 -0.000000221 -0.000002279 -0.000005433 -0.000002460 -0.000003324 -0.000013491 0.000004584 0.000001512 -0.000013848 0.000002118 -0.000007982 -0.000000405 -0.000005603 -0.000003266 0.000009461 -0.000001193 0.000001267 0.000002669 -0.000006959 212.16259999999988 AuxInfo=1/0/N:9,10,17,16,15,14,12,5,6,7,13,11,4,8,2,3,1/E:(1,2)/CRV:5.3,6.3,7.3,11.3,12.3,14.3/rA:41ONNCCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s2;s3;s7;s7;s8;s8;s12;s11;s13s14;s11;s13;s4;s5;s5;s6;s6;s7;s2;s3;s9;s9;s9;s10;s10;s10;s12;s1;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000209582 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:9,10,17,16,15,14,12,5,6,7,13,11,4,8,2,3,1/E:(1,2)/CRV:5.3,6.3,7.3,11.3,12.3,14.3/rA:41ONNCCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s2;s3;s7;s7;s8;s8;s12;s11;s13s14;s11;s13;s4;s5;s5;s6;s6;s7;s2;s3;s9;s9;s9;s10;s10;s10;s12;s1;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21104.inp" -scrdir="/scratch/" chk=000209582-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000209582 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 16 14 14 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 15.9949146 14.0030740 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 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 2 2 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 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| 0.000183 0.000051 0.081689 0.027033 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.459349e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1208.0306394733 218 504 218 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 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 0 212.16259999999988 AuxInfo=1/0/N:9,10,17,16,15,14,12,5,6,7,13,11,4,8,2,3,1/E:(1,2)/CRV:5.3,6.3,7.3,11.3,12.3,14.3/rA:41ONNCCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s2;s3;s7;s7;s8;s8;s12;s11;s13s14;s11;s13;s4;s5;s5;s6;s6;s7;s2;s3;s9;s9;s9;s10;s10;s10;s12;s1;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.783991 0.000000 3.001189 3.730599 0.000000 1.474136 2.505806 2.529017 0.000000 2.468253 1.479854 3.121018 1.547109 0.000000 2.491146 3.066156 1.470519 1.549697 2.593135 0.000000 4.922633 1.488162 5.139216 3.811111 2.530477 4.549013 0.000000 3.432429 5.083267 1.410470 3.507215 4.273718 2.560375 6.469289 0.000000 6.158914 2.464327 6.008941 4.875537 3.839520 5.327455 1.542167 7.406056 0.000000 5.527981 2.551344 5.573619 4.652807 3.140744 5.363498 1.553970 6.800023 2.554501 0.000000 4.704143 6.008561 2.449330 4.787849 5.283560 3.831296 7.301345 1.436568 8.206598 7.394015 0.000000 3.254036 5.823032 2.476533 3.741475 4.847454 3.027839 7.230397 1.423078 8.222489 7.699366 2.469569 0.000000 4.422400 7.211841 3.772846 5.107535 6.181353 4.438907 8.597729 2.476151 9.620158 8.980350 2.867615 1.416250 0.000000 5.542765 7.341047 3.726357 5.888122 6.502759 4.994897 8.637515 2.443812 9.589951 8.701172 1.410239 2.804278 2.448390 0.000000 5.445795 7.873766 4.253461 6.037442 6.899240 5.254855 9.223233 2.843117 10.233009 9.423479 2.471679 2.439096 1.415190 1.414561 0.000000 5.499290 5.869916 2.888676 5.291884 5.406956 4.329643 7.014066 2.567874 7.798238 6.907683 1.518765 3.866613 4.386356 2.550884 3.863092 0.000000 4.981424 8.184143 5.019526 5.859334 7.089083 5.377073 9.559491 3.862641 10.600904 10.050476 4.387740 2.543557 1.520249 3.850296 2.556007 5.906469 0.000000 2.056288 2.748511 3.454286 1.103916 2.170175 2.170854 3.906457 4.405454 4.798564 5.019483 5.751390 4.445666 5.783192 6.810445 6.841957 6.297178 6.337824 0.000000 2.698665 2.187448 2.841999 2.178552 1.116698 2.879077 3.081656 3.861575 4.432573 3.168843 4.647108 4.614082 5.855980 5.855566 6.384233 4.650624 6.903379 3.084098 0.000000 2.641321 2.108622 4.103425 2.147786 1.105240 3.513609 2.598194 5.125197 4.038479 3.139760 6.155312 5.522551 6.793051 7.289497 7.580952 6.348571 7.558244 2.449162 1.781656 0.000000 2.744791 4.025469 2.113244 2.174335 3.527641 1.105328 5.491647 2.693910 6.192141 6.408022 4.056182 2.692758 4.023190 5.011568 5.016279 4.828481 4.750900 2.445374 3.881755 4.309850 0.000000 3.430255 2.704355 2.115609 2.168903 2.812254 1.107348 4.156693 3.363464 4.646924 5.106153 4.454356 3.999911 5.382671 5.707125 6.105464 4.662386 6.349700 2.499474 3.237197 3.797174 1.777463 0.000000 4.831437 2.088698 5.665709 3.883689 2.716813 4.915811 1.108957 6.932278 2.163333 2.172536 7.883838 7.513620 8.868147 9.161855 9.612078 7.761620 9.691371 3.772290 3.443529 2.348629 5.752846 4.658126 0.000000 4.246753 1.029944 3.387006 2.925586 2.102839 2.964705 2.086814 4.784543 2.655872 2.838273 5.557261 5.714103 7.086797 6.942314 7.613896 5.234720 8.185687 3.333822 2.437666 2.973038 3.979316 2.397085 2.961002 0.000000 3.778036 3.594264 1.018347 3.112731 3.262569 2.132273 4.897536 2.070139 5.668832 5.168273 2.570374 3.363177 4.544825 3.971350 4.779351 2.423041 5.890622 4.044221 2.827805 4.317075 2.941369 2.336710 5.593850 3.018025 0.000000 7.030959 3.434149 7.045394 5.827224 4.693797 6.390169 2.194693 8.430542 1.104841 2.786510 9.199131 9.247199 10.637657 10.579694 11.240607 8.737311 11.608502 5.715538 5.239906 4.708312 7.258591 5.744139 2.524572 3.690376 6.683348 0.000000 6.531727 2.755583 5.849913 5.190380 4.189111 5.346979 2.195452 7.247732 1.108324 2.834568 7.904519 8.204355 9.580418 9.311004 10.071886 7.331800 10.667146 5.261911 4.601795 4.621435 6.247920 4.556837 3.094641 2.510227 5.351868 1.785881 0.000000 6.130747 2.687622 6.101153 4.786509 4.055287 5.195641 2.186567 7.496615 1.103469 3.514897 8.422732 8.188769 9.603955 9.787137 10.325749 8.153372 10.485981 4.485640 4.843712 4.261143 5.912898 4.441711 2.493955 2.953245 5.887609 1.796512 1.791200 0.000000 4.983290 2.804162 5.301100 4.371630 2.829265 5.223314 2.208721 6.393209 3.521058 1.105394 6.965097 7.228307 8.438908 8.193545 8.865349 6.579154 9.481091 4.872920 2.619051 2.677476 6.261669 5.196656 2.540757 3.194044 4.984570 3.814047 3.838840 4.367879 0.000000 6.449952 3.499956 6.675868 5.621732 4.117873 6.417207 2.208055 7.895578 2.827618 1.106287 8.478744 8.768998 10.043802 9.773269 10.493964 7.959749 11.083349 5.882300 4.199539 3.921088 7.439116 6.132035 2.508403 3.844633 6.271583 2.607188 3.224000 3.825464 1.787409 0.000000 5.970401 2.865956 5.441560 5.022003 3.580041 5.434581 2.202319 6.663409 2.800312 1.107762 7.084307 7.720409 8.975291 8.418434 9.279293 6.394447 10.161194 5.511444 3.404262 3.867810 6.519458 5.083392 3.099656 2.741401 4.853013 3.112823 2.627673 3.824344 1.792363 1.789984 0.000000 2.629981 5.514100 2.724169 3.192039 4.515939 2.709638 6.916268 2.185454 7.902718 7.555370 3.463342 1.095084 2.166981 3.899032 3.425962 4.749961 2.726356 3.694922 4.518719 5.083187 2.152438 3.730765 7.068181 5.560825 3.728442 8.918100 8.008626 7.760732 7.113236 8.591934 7.711111 0.000000 0.993358 4.098310 2.593112 2.016219 2.730133 2.615560 5.257126 2.787291 6.540698 5.632313 3.918482 2.736526 3.834934 4.714998 4.699537 4.736451 4.584521 2.878807 2.543621 3.055789 2.968012 3.634605 5.311767 4.392717 3.341173 7.422648 6.791782 6.639022 4.993499 6.601684 5.945169 2.430375 0.000000 6.547455 8.124666 4.606070 6.858934 7.343061 5.951935 9.361661 3.435968 10.286616 9.296569 2.160906 3.901656 3.439463 1.097394 2.174930 2.738558 4.728760 7.815907 6.606867 8.140465 6.034085 6.585617 9.949026 7.654226 4.671086 11.250882 9.929989 10.552438 8.788183 10.348305 8.920377 4.996338 5.680252 0.000000 6.395476 8.958238 5.349147 7.078741 7.951663 6.330314 10.297184 3.938871 11.324395 10.463281 3.457750 3.435880 2.180761 2.181492 1.095800 4.731961 2.770412 7.857917 7.417654 8.592317 6.035623 7.184956 10.667943 8.706105 5.855667 12.327128 11.161843 11.418728 9.869461 11.524233 10.316714 4.334192 5.651667 2.504033 0.000000 5.211194 5.296111 2.894870 4.984762 4.811448 4.291137 6.302216 2.910605 7.176297 6.021439 2.194575 4.248028 4.918889 3.293299 4.526654 1.110055 6.415306 6.041569 3.926346 5.690642 4.994637 4.615478 7.053585 4.707311 2.281636 8.048943 6.744989 7.648035 5.634397 7.042462 5.505151 5.012857 4.434358 3.509667 5.419558 0.000000 6.493343 6.908223 3.975960 6.371263 6.447005 5.421339 7.988969 3.480796 8.755336 7.761081 2.169684 4.639122 4.882842 2.642763 4.056189 1.102799 6.378593 7.387009 5.627550 7.356637 5.869000 5.747535 8.760994 6.248052 3.517643 9.660116 8.233436 9.159147 7.409074 8.777272 7.179055 5.613202 5.674637 2.364577 4.728903 1.779082 0.000000 5.802925 5.660222 2.895502 5.330099 5.459311 4.173153 6.821908 2.907526 7.405550 6.842725 2.192898 4.247220 4.913276 3.293251 4.522800 1.110176 6.403832 6.243296 4.851364 6.491180 4.667733 4.257263 7.649541 4.893372 2.253296 8.372357 6.836950 7.700775 6.690026 7.896811 6.250368 5.022733 5.180065 3.513168 5.416904 1.789435 1.779260 0.000000 5.446997 8.479614 5.345930 6.158350 7.507144 5.533137 9.900635 4.285684 10.826406 10.526926 4.888856 2.975251 2.180085 4.420836 3.188395 6.379555 1.107452 6.503173 7.442805 8.024672 4.734348 6.406147 10.038482 8.452246 6.230980 11.863407 10.876749 10.610509 10.048595 11.570897 10.627500 2.993467 5.193387 5.292062 3.375938 6.987845 6.879547 6.714040 0.000000 5.898327 9.147105 5.903748 6.852581 8.006989 6.393944 10.498856 4.646575 11.582818 10.896806 4.906900 3.451240 2.180183 4.081868 2.676549 6.399893 1.103891 7.376498 7.730777 8.448567 5.821180 7.372998 10.636956 9.132803 6.711807 12.579157 11.631057 11.513146 10.270738 11.923532 10.984895 3.774852 5.418924 4.772740 2.444013 6.935112 6.711076 6.993220 1.783055 0.000000 4.432871 7.917752 5.129957 5.487578 6.733184 5.289759 9.231153 4.154570 10.339795 9.753886 4.902612 2.769767 2.182749 4.560818 3.374731 6.397222 1.105314 5.879448 6.627527 7.058261 4.679252 6.321756 9.243123 8.057369 6.069177 11.307026 10.518630 10.206461 9.141143 10.742364 9.981969 2.594028 4.152331 5.495188 3.675832 6.747439 6.970193 6.921040 1.779552 1.787952 0.000000 C14H24N2O 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 0 212.16259999999988 AuxInfo=1/0/N:9,10,17,16,15,14,12,5,6,7,13,11,4,8,2,3,1/E:(1,2)/CRV:5.3,6.3,7.3,11.3,12.3,14.3/rA:41ONNCCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s2;s3;s7;s7;s8;s8;s12;s11;s13s14;s11;s13;s4;s5;s5;s6;s6;s7;s2;s3;s9;s9;s9;s10;s10;s10;s12;s1;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8965365 0.1872621 0.1660297 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= 11325 NPrTT= 56374 LenC2= 9925 LenP2D= 31344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.57D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 212 212 212 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -731.236253345005 -731.352663068931 -0.116409723925 -731.594421033887 -0.241757964956 -731.608844994995 -0.014423961108 -731.620940042248 -0.012095047254 -731.622334247747 -0.001394205498 -731.622359067255 -0.000024819508 -731.622365075406 -0.000006008152 -731.622345401571 0.000019673835 -731.622345552533 -0.000000150961 -731.622345799109 -0.000000246577 -731.622345973910 -0.000000174801 -731.622345986049 -0.000000012139 -731.622345986241 -0.000000000192 -731.622345986307 -0.000000000066 -731.622345986304 0.000000000003 -731.622345986 16 7.277815945569e+02 -4.117687996669e+03 1.450253416652e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340064. IVT= 164188 IEndB= 164188 NGot= 939524096 MDV= 654435653 LenX= 654435653 LenY= 654387688 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= 23871 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290187811. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 9.95D-15 1.00D-09 XBig12= 3.33D+02 1.09D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 9.95D-15 1.00D-09 XBig12= 9.15D+01 1.81D+00. 123 vectors produced by pass 2 Test12= 9.95D-15 1.00D-09 XBig12= 1.77D-01 4.05D-02. 123 vectors produced by pass 3 Test12= 9.95D-15 1.00D-09 XBig12= 3.91D-05 4.74D-04. 57 vectors produced by pass 4 Test12= 9.95D-15 1.00D-09 XBig12= 3.29D-09 4.39D-06. 3 vectors produced by pass 5 Test12= 9.95D-15 1.00D-09 XBig12= 1.50D-13 2.77D-08. 1 vectors produced by pass 6 Test12= 9.95D-15 1.00D-09 XBig12= 2.00D-16 1.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 553 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.687 -7.457 173.319 14.239 4.996 119.491 360.122 -9.159 311.986 35.648 8.795 195.182 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2840.500S 2017-11-12T03:30:13.000+01:00 -18.75000 -14.01128 -13.98139 -9.94246 -9.93863 -9.93159 -9.93097 -9.91719 -9.90123 -9.90080 -9.89665 -9.89115 -9.88416 -9.88414 -9.88300 -9.88083 -9.88037 -0.91998 -0.85008 -0.82287 -0.76002 -0.70914 -0.70063 -0.67348 -0.64502 -0.64418 -0.61924 -0.60812 -0.58176 -0.54636 -0.52859 -0.52318 -0.51519 -0.45810 -0.44903 -0.44139 -0.42628 -0.41059 -0.40775 -0.40616 -0.38955 -0.38697 -0.37610 -0.37493 -0.35989 -0.35888 -0.35213 -0.34512 -0.34427 -0.34042 -0.33291 -0.32845 -0.32015 -0.31142 -0.30176 -0.29976 -0.29602 -0.29320 -0.28537 -0.27050 -0.25072 -0.21774 -0.20002 -0.17172 -0.16012 -0.02232 -0.00827 0.03314 0.05628 0.08054 0.08859 0.09817 0.10470 0.10650 0.10935 0.10975 0.11818 0.12202 0.12508 0.12868 0.13744 0.13996 0.14595 0.14823 0.15485 0.15888 0.16177 0.16614 0.17127 0.17235 0.17503 0.17632 0.18327 0.18713 0.19080 0.19825 0.20072 0.20317 0.21155 0.21633 0.22964 0.23934 0.24554 0.24768 0.26243 0.26420 0.26789 0.27602 0.28116 0.28617 0.28863 0.29888 0.30970 0.32463 0.32956 0.33070 0.33596 0.34546 0.35396 0.35734 0.36501 0.36708 0.38003 0.38139 0.38788 0.39311 0.40480 0.41306 0.41536 0.42054 0.42361 0.42908 0.43876 0.44819 0.45249 0.45877 0.45990 0.47104 0.48418 0.49679 0.51039 0.52818 0.55496 0.56168 0.58351 0.61130 0.63094 0.64795 0.65804 0.66998 0.68942 0.70295 0.71906 0.73949 0.75761 0.77882 0.78872 0.81777 0.84391 0.85486 0.86593 0.90250 0.91211 0.92225 0.93744 0.94974 0.95793 0.97486 0.98290 0.98896 1.01045 1.02743 1.04083 1.05503 1.05943 1.07360 1.08134 1.08513 1.08789 1.09086 1.10331 1.11024 1.11594 1.12964 1.13668 1.14067 1.15992 1.20136 1.21092 1.23518 1.25093 1.26903 1.29147 1.31140 1.34056 1.34849 1.39742 1.46349 1.51661 1.56341 1.71285 22.32260 22.47139 22.52128 22.56443 22.60003 22.60585 22.62909 22.63644 22.64005 22.65166 22.65444 22.70032 22.72905 22.81451 31.50908 31.54921 41.51423 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 O N N 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 -0.443581 -0.300084 -0.434828 -0.044389 -0.448528 -0.483663 -0.066090 0.288591 -0.698423 -0.680640 0.288352 -0.546871 0.476494 -0.384995 -0.466981 -0.853192 -0.822614 0.229526 0.201643 0.240431 0.247190 0.234123 0.212396 0.232993 0.301101 0.208939 0.194630 0.238308 0.231186 0.214566 0.197717 0.269878 0.352724 0.221045 0.228565 0.222122 0.241144 0.221560 0.230338 0.220236 0.229081 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N C C C C C C C C C C C C C C -0.090857 -0.067091 -0.133727 0.185137 -0.006453 -0.002350 0.146306 0.288591 -0.056545 -0.037171 0.288352 -0.276992 0.476494 -0.163950 -0.238416 -0.168366 -0.142960 0.00000 -7.91575534e-01 1.04694983e+00 -2.48640741e-01 2.30686916e+02 -7.45697184e+00 1.73318904e+02 1.42392760e+01 4.99558381e+00 1.19491020e+02 -14.3842 -5.7420 -0.0006 -0.0004 0.0005 5.3674 7.7060 22.6080 30.4154 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.3783 22.5623 30.2423 42.2695 49.0273 78.7586 84.2693 123.6832 152.7015 180.8602 196.0849 203.9237 209.6840 224.2231 254.9952 266.8118 292.5786 308.4440 314.6912 335.4950 387.4122 397.0200 414.2641 433.3341 446.3209 455.2016 462.9843 486.1375 499.3605 552.8555 589.8934 636.3006 647.1671 709.9635 724.4157 754.8863 788.6376 801.9902 828.0564 878.6562 904.2567 908.4187 913.9775 926.8783 933.2186 936.4000 973.7211 986.4692 1006.3211 1028.8496 1040.5992 1046.9001 1072.0101 1094.2483 1126.4850 1133.0517 1137.6584 1158.2227 1173.7218 1181.3103 1196.6179 1215.5518 1243.6804 1261.9487 1286.8456 1306.2545 1310.5073 1316.4206 1331.1720 1344.2823 1359.6530 1365.3318 1373.5764 1377.0931 1388.8813 1390.8607 1394.6127 1429.9602 1439.8705 1453.8025 1462.5588 1463.9574 1466.7897 1470.2379 1472.0398 1475.4768 1476.5813 1480.6387 1484.1110 1487.9275 1526.8343 1592.7980 1626.3077 2890.2036 2941.8089 2965.3448 2972.2190 2973.1304 2982.0742 2987.9091 3005.9889 3042.7703 3049.6074 3052.6643 3059.1707 3061.2354 3070.0082 3071.6110 3081.0837 3082.7906 3096.0579 3112.6852 3139.9521 3144.5947 3422.2406 3525.6040 3579.6163 3.8080 2.9742 3.6011 1.1397 2.9811 3.6517 4.1217 2.9051 3.4415 3.4714 1.1686 2.2007 1.0617 2.6480 1.1775 2.7237 2.6792 2.8546 3.3109 2.9371 1.8400 1.4563 2.1711 1.5296 2.1762 3.5752 1.7988 3.0766 2.6415 4.0202 3.7367 2.4316 1.7691 4.9291 3.2994 3.8894 3.2491 1.2550 2.3925 1.3401 2.5845 1.8273 1.3286 2.1017 1.3462 1.5652 1.7969 1.7268 1.4530 2.4221 1.5117 1.5456 2.1702 3.1223 2.2859 1.9347 1.7192 1.5942 2.0401 3.0344 1.5031 1.6841 1.5917 1.2646 1.7119 1.4539 1.7258 1.3650 1.2334 1.3254 1.2652 1.3957 1.6510 2.1399 1.2284 1.2737 1.2313 2.4206 1.3037 1.4579 1.0528 1.0548 1.0980 1.0753 1.0796 1.0463 1.2021 1.0746 1.0517 1.2250 2.2589 5.0079 6.1831 1.0698 1.0399 1.0357 1.0433 1.0379 1.0789 1.0604 1.0974 1.0872 1.1021 1.0959 1.0984 1.0894 1.0970 1.0993 1.0944 1.0993 1.1001 1.0875 1.0926 1.0941 1.0739 1.0655 1.0758 0.0001 0.0009 0.0019 0.0012 0.0042 0.0133 0.0172 0.0262 0.0473 0.0669 0.0265 0.0539 0.0275 0.0784 0.0451 0.1142 0.1351 0.1600 0.1932 0.1948 0.1627 0.1352 0.2195 0.1692 0.2554 0.4365 0.2272 0.4284 0.3881 0.7240 0.7661 0.5801 0.4365 1.4638 1.0201 1.3059 1.1906 0.4756 0.9666 0.6096 1.2451 0.8885 0.6539 1.0638 0.6908 0.8086 1.0038 0.9900 0.8669 1.5106 0.9644 0.9981 1.4694 2.2027 1.7090 1.4634 1.3110 1.2600 1.6559 2.4949 1.2681 1.4661 1.4506 1.1866 1.6702 1.4616 1.7463 1.3937 1.2877 1.4112 1.3780 1.5329 1.8353 2.3910 1.3961 1.4518 1.4109 2.9162 1.5925 1.8155 1.3269 1.3319 1.3918 1.3694 1.3784 1.3421 1.5442 1.3881 1.3648 1.5979 3.1026 7.4856 9.6352 5.2651 5.3022 5.3659 5.4302 5.4057 5.6530 5.5779 5.8425 5.9307 6.0388 6.0169 6.0567 6.0151 6.0917 6.1110 6.1209 6.1553 6.2128 6.2079 6.3467 6.3742 7.4101 7.8031 8.1221 0.1022 0.6225 0.0200 0.3416 0.8150 0.8864 0.5224 1.0793 1.2267 0.6041 1.5775 2.7996 0.2967 2.1898 0.3498 1.7653 0.8082 2.6046 2.9782 2.9139 3.6868 15.2588 1.0266 174.5150 16.0257 16.2850 98.1100 7.1535 63.5936 2.7526 7.3048 38.0102 58.4316 1.0994 1.3664 1.5090 6.7058 41.2135 11.4294 7.7053 5.8358 0.8869 5.3990 6.9217 0.2989 0.1127 77.8835 29.4469 2.9458 17.2951 1.4495 19.7588 6.1791 23.9912 15.5949 8.4503 13.1034 28.3874 78.2165 22.4964 16.8818 7.2506 8.2663 8.4867 17.2748 1.0370 59.3585 11.4523 1.2146 18.2941 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