Gaussian 09 GINC-KIMIK2077 CBGUSER 000268878 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.15589999999992 0 1 AuxInfo=1/0/N:11,9,16,14,15,5,6,12,13,4,7,10,3,8,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,14.3,16.1/rA:35O1NCCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s1s3s7;s2;s2;s9;s10;s10;s12;s13;s14s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18109.inp" -scrdir="/scratch/" chk=000268878.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000268878 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 8 3 9 10 4 8 17 5 18 19 6 20 21 7 22 23 8 24 25 11 26 27 12 13 28 29 30 14 31 15 32 16 33 16 34 35 1.2093 1.4823 1.4962 1.452 1.5465 1.5402 1.1298 1.5316 1.1087 1.1084 1.5338 1.1072 1.1074 1.532 1.1069 1.1088 1.5191 1.1072 1.1095 1.5253 1.1111 1.1163 1.404 1.4096 1.0971 1.1021 1.0936 1.3968 1.0919 1.395 1.0886 1.3978 1.0892 1.3994 1.0889 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 9 2 2 2 4 4 8 3 3 3 5 5 18 4 4 4 6 6 20 5 5 5 7 7 22 6 6 6 8 8 24 1 1 3 2 2 2 11 11 26 2 2 12 9 9 9 28 28 29 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 10 10 4 8 17 8 17 17 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 3 7 7 11 26 27 26 27 27 12 13 13 28 29 30 29 30 30 14 31 31 15 32 32 16 33 33 16 34 34 15 35 35 115.8431 118.0689 113.6564 109.2718 119.9059 105.0621 108.0039 108.2893 105.7565 110.9707 109.1564 110.1896 110.4888 110.45 105.4375 111.2946 110.1728 109.5957 110.114 109.8134 105.6981 111.6183 110.1555 109.8408 109.6605 109.5313 105.8708 110.9057 110.7241 110.3248 109.6072 109.5707 105.569 125.2291 120.7763 113.9862 116.0869 108.4355 105.608 110.1635 109.5073 106.5503 124.6774 115.4284 119.8866 111.7544 111.8692 111.4087 106.1206 107.7175 107.6944 119.7208 120.353 119.9062 119.7322 119.7543 120.5125 120.5029 119.5457 119.9495 120.4089 119.7248 119.8661 119.7411 120.1734 120.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 3 3 3 10 10 10 3 3 9 9 2 2 2 8 8 8 17 17 17 2 2 4 4 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 24 24 25 25 2 2 2 26 26 26 27 27 27 2 2 13 13 2 2 12 12 10 10 31 31 10 10 32 32 12 12 33 33 13 13 34 34 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 3 3 3 3 3 3 9 9 9 9 9 9 10 10 10 10 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 8 17 4 8 17 11 26 27 11 26 27 12 13 12 13 5 18 19 5 18 19 5 18 19 1 7 1 7 1 7 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 1 3 1 3 1 3 28 29 30 28 29 30 28 29 30 14 31 14 31 15 32 15 32 16 33 16 33 16 34 16 34 15 35 15 35 14 35 14 35 -168.1187 66.5132 -52.1192 52.1033 -73.2648 168.1028 -90.8067 33.7882 147.6721 50.7256 175.3205 -70.7956 45.991 -133.0003 -94.627 86.3817 170.7217 48.7182 -66.6212 -57.2884 -179.2919 65.3687 56.7994 -65.2042 179.4565 1.3683 -177.5805 -124.5956 56.4556 119.6476 -59.3012 58.2637 -64.1758 179.9266 179.4869 57.0474 -58.8502 -64.2425 173.318 57.4204 -55.0235 -177.0946 66.6654 67.45 -54.6211 -170.8612 -176.5597 61.3692 -54.8708 52.2599 -69.6503 173.852 174.6156 52.7053 -63.7924 -69.6077 168.482 51.9843 126.4778 -54.5216 -110.9615 68.0391 4.4445 -176.5549 -63.8416 54.9941 175.6012 172.4557 -68.7086 51.8985 55.5822 174.4179 -64.975 -177.9474 3.6828 1.0018 -177.368 178.3815 -1.2486 -0.6617 179.7082 -0.5846 179.9134 177.7926 -1.7094 -0.1012 -179.9456 179.5261 -0.3183 -0.1763 -179.909 179.3237 -0.409 0.521 -179.7461 -179.6349 0.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45543 LenC2= 8506 LenP2D= 28470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 8.29D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00368 0.00432 0.00479 0.00587 0.00638 0.00907 0.01577 0.01912 0.02026 0.02031 0.02081 0.02103 0.02110 0.02127 0.02128 0.02140 0.02404 0.03390 0.03511 0.03778 0.04068 0.04193 0.04398 0.04786 0.04956 0.05441 0.05466 0.05597 0.05670 0.05848 0.06026 0.06637 0.07125 0.08009 0.08059 0.08337 0.09049 0.09426 0.09775 0.11207 0.12170 0.13103 0.15385 0.15815 0.15848 0.15977 0.15999 0.16033 0.16039 0.16114 0.16173 0.17114 0.20951 0.21479 0.21990 0.22018 0.23528 0.23903 0.24862 0.25236 0.26937 0.27628 0.27776 0.28526 0.28641 0.29268 0.29801 0.30572 0.30918 0.31891 0.32465 0.32669 0.32719 0.32736 0.32857 0.32892 0.32901 0.32927 0.32996 0.33457 0.33662 0.34119 0.34466 0.34630 0.34911 0.34947 0.35051 0.35271 0.36326 0.39435 0.40199 0.42260 0.44820 0.45407 0.45846 0.48124 0.50994 0.88181 RFO step: Lambda=-2.86076587D-07. 1 2 3 0.00166873 0.00000167 0.00000000 0.00000130 0.00000095 0.00000095 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 2.37515 2.77906 2.79917 2.67002 2.95201 2.94574 2.10272 2.91912 2.08971 2.08607 2.91858 2.09818 2.09108 2.92777 2.09049 2.09433 2.89419 2.10109 2.08700 2.92275 2.08969 2.09276 2.70359 2.70415 2.08523 2.08503 2.09099 2.66116 2.06552 2.66333 2.06621 2.67142 2.07215 2.67028 2.07225 2.06879 2.05030 2.12983 2.09514 1.97433 2.00416 1.85438 1.98906 1.83614 1.77985 1.96274 1.87631 1.91613 1.93327 1.91331 1.85895 1.93673 1.92088 1.91049 1.90745 1.92484 1.86203 1.93390 1.93210 1.91040 1.90800 1.91437 1.86375 1.98730 1.89575 1.96128 1.86485 1.88477 1.86359 2.12740 2.12095 2.03154 1.98927 1.87814 1.91536 1.91099 1.91977 1.84427 2.13358 2.10904 2.04049 1.93452 1.93208 1.92638 1.87449 1.89230 1.90273 2.11683 2.10319 2.06236 2.11580 2.10292 2.06446 2.11509 2.07400 2.09398 2.11532 2.07379 2.09408 2.06243 2.11011 2.11053 -2.12367 1.83523 -0.11785 1.15287 -1.17142 -3.12450 -1.73505 0.38763 2.38632 1.27440 -2.88610 -0.88741 0.11090 -3.01627 -2.89237 0.26365 -3.11326 1.03738 -0.97806 -0.78172 -2.91427 1.35348 1.15321 -0.97934 -2.99478 -0.25295 2.97456 -2.57035 0.65716 1.74394 -1.31174 0.98575 -1.12781 3.11419 3.08573 0.97216 -1.06902 -1.15104 3.01858 0.97740 -1.04222 3.12106 1.07123 1.07923 -1.04068 -3.09050 3.12092 1.00102 -1.04881 0.90695 -1.16845 3.05687 3.04097 0.96557 -1.09229 -1.20416 3.00363 0.94577 2.50349 -0.72368 -1.68677 1.36925 0.31242 -2.91475 -1.05567 1.02253 3.13076 3.12312 -1.08187 1.02636 1.10377 -3.10122 -0.99299 -3.09976 0.08581 0.02794 -3.06968 3.10063 -0.03860 -0.02727 3.11668 -0.00868 -3.13436 3.08994 -0.03575 0.00734 -3.13716 -3.13656 0.00212 -0.01219 -3.13766 3.11331 -0.01215 0.01285 3.13831 -3.12581 -0.00034 -0.00003 -0.00002 0.00010 -0.00004 0.00002 -0.00008 0.00003 -0.00002 -0.00001 -0.00001 0.00004 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00003 -0.00001 -0.00004 0.00004 0.00007 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00005 -0.00002 -0.00003 -0.00001 -0.00004 0.00003 0.00006 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00004 -0.00006 -0.00004 0.00003 0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00006 -0.00005 0.00006 -0.00005 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00003 -0.00004 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00005 -0.00003 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00004 -0.00005 -0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00003 0.00000 -0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00005 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00012 -0.00008 0.00008 -0.00001 -0.00004 -0.00005 -0.00004 0.00005 -0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00006 -0.00001 -0.00002 0.00004 0.00001 0.00005 0.00004 0.00002 -0.00005 -0.00002 -0.00002 -0.00001 -0.00004 0.00004 0.00004 0.00009 -0.00008 -0.00001 0.00002 -0.00003 -0.00002 0.00004 0.00000 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0.00040 0.00065 0.00068 0.00077 0.00049 0.00052 0.00061 -0.00007 0.00070 -0.00046 0.00030 -0.00011 0.00065 -0.00091 -0.00084 -0.00067 -0.00109 -0.00102 -0.00085 -0.00108 -0.00100 -0.00084 -0.00006 0.00015 -0.00003 -0.00010 0.00011 -0.00007 -0.00018 0.00002 -0.00016 0.00116 0.00145 0.00122 0.00111 0.00140 0.00116 0.00108 0.00137 0.00113 -0.00044 -0.00120 -0.00077 -0.00153 -0.00055 -0.00131 -0.00056 -0.00055 -0.00077 -0.00034 -0.00033 -0.00055 -0.00024 -0.00023 -0.00045 0.00081 0.00083 0.00072 0.00073 -0.00097 -0.00066 -0.00088 -0.00057 -0.00005 -0.00025 -0.00005 -0.00026 0.00038 0.00042 0.00007 0.00012 -0.00048 -0.00028 -0.00028 -0.00007 0.00032 0.00011 0.00028 0.00007 -0.00007 -0.00010 0.00032 -0.00017 0.00027 -0.00027 -0.00002 0.00002 -0.00004 -0.00005 0.00009 0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00010 0.00001 -0.00006 -0.00009 -0.00006 0.00001 0.00007 0.00009 -0.00010 0.00002 0.00005 -0.00008 -0.00003 0.00000 -0.00007 -0.00002 -0.00002 -0.00011 -0.00001 -0.00001 -0.00006 0.00005 -0.00020 0.00010 -0.00002 -0.00003 0.00031 -0.00042 -0.00004 0.00003 -0.00021 0.00012 0.00006 0.00000 -0.00001 0.00010 -0.00004 -0.00002 -0.00010 0.00016 -0.00010 -0.00023 0.00013 0.00018 -0.00013 0.00004 0.00002 -0.00015 -0.00018 0.00010 -0.00006 0.00004 0.00027 0.00023 0.00019 -0.00047 0.00010 -0.00006 -0.00009 -0.00038 0.00047 -0.00008 0.00007 0.00008 -0.00015 0.00045 -0.00031 -0.00006 -0.00003 -0.00004 -0.00001 0.00006 0.00010 -0.00017 0.00001 0.00015 -0.00017 0.00005 0.00001 -0.00006 0.00008 -0.00013 0.00004 -0.00008 -0.00003 0.00011 -0.00056 -0.00111 -0.00103 0.00118 0.00063 0.00071 0.00197 0.00152 0.00134 0.00029 -0.00016 -0.00034 -0.00278 -0.00283 -0.00101 -0.00106 0.00014 0.00019 0.00026 0.00053 0.00058 0.00064 0.00038 0.00043 0.00049 0.00043 0.00101 -0.00002 0.00056 0.00036 0.00095 -0.00091 -0.00082 -0.00066 -0.00112 -0.00103 -0.00087 -0.00109 -0.00100 -0.00084 -0.00006 0.00017 -0.00004 -0.00012 0.00011 -0.00010 -0.00020 0.00002 -0.00018 0.00128 0.00157 0.00129 0.00120 0.00150 0.00122 0.00117 0.00147 0.00119 -0.00087 -0.00145 -0.00123 -0.00181 -0.00093 -0.00151 -0.00067 -0.00062 -0.00087 -0.00039 -0.00033 -0.00059 -0.00034 -0.00029 -0.00054 0.00074 0.00085 0.00079 0.00091 -0.00091 -0.00066 -0.00096 -0.00071 -0.00006 -0.00022 -0.00017 -0.00033 0.00041 0.00043 0.00017 0.00019 -0.00052 -0.00030 -0.00036 -0.00014 0.00035 0.00013 0.00033 0.00011 2.37509 2.77896 2.79949 2.66984 2.95228 2.94547 2.10270 2.91914 2.08967 2.08601 2.91867 2.09820 2.09107 2.92779 2.09047 2.09434 2.89408 2.10110 2.08694 2.92266 2.08962 2.09277 2.70367 2.70424 2.08514 2.08505 2.09104 2.66108 2.06550 2.66333 2.06614 2.67140 2.07213 2.67017 2.07224 2.06878 2.05025 2.12988 2.09494 1.97443 2.00414 1.85435 1.98937 1.83572 1.77981 1.96278 1.87609 1.91625 1.93333 1.91331 1.85894 1.93683 1.92084 1.91046 1.90735 1.92500 1.86193 1.93367 1.93222 1.91058 1.90787 1.91441 1.86377 1.98716 1.89556 1.96138 1.86479 1.88481 1.86386 2.12763 2.12114 2.03107 1.98937 1.87808 1.91528 1.91061 1.92025 1.84419 2.13365 2.10912 2.04034 1.93497 1.93178 1.92632 1.87446 1.89226 1.90271 2.11689 2.10329 2.06219 2.11581 2.10308 2.06430 2.11514 2.07402 2.09392 2.11540 2.07366 2.09412 2.06236 2.11008 2.11063 -2.12423 1.83412 -0.11888 1.15404 -1.17079 -3.12379 -1.73308 0.38915 2.38766 1.27469 -2.88627 -0.88775 0.10811 -3.01910 -2.89338 0.26259 -3.11311 1.03758 -0.97780 -0.78119 -2.91369 1.35412 1.15359 -0.97891 -2.99428 -0.25252 2.97557 -2.57037 0.65772 1.74431 -1.31079 0.98484 -1.12863 3.11353 3.08461 0.97114 -1.06989 -1.15213 3.01758 0.97656 -1.04228 3.12123 1.07119 1.07912 -1.04056 -3.09060 3.12072 1.00104 -1.04899 0.90823 -1.16688 3.05817 3.04218 0.96707 -1.09107 -1.20298 3.00509 0.94696 2.50261 -0.72513 -1.68800 1.36744 0.31148 -2.91626 -1.05634 1.02192 3.12989 3.12273 -1.08220 1.02577 1.10343 -3.10151 -0.99353 -3.09902 0.08666 0.02873 -3.06877 3.09972 -0.03926 -0.02824 3.11597 -0.00874 -3.13458 3.08977 -0.03607 0.00776 -3.13672 -3.13639 0.00231 -0.01271 -3.13796 3.11295 -0.01230 0.01319 3.13844 -3.12548 -0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000023 0.006804 0.001669 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.123546e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 8 3 9 10 4 8 17 5 18 19 6 20 21 7 22 23 8 24 25 11 26 27 12 13 28 29 30 14 31 15 32 16 33 16 34 35 1.2569 1.4706 1.4813 1.4129 1.5621 1.5588 1.1127 1.5447 1.1058 1.1039 1.5444 1.1103 1.1066 1.5493 1.1062 1.1083 1.5315 1.1118 1.1044 1.5467 1.1058 1.1074 1.4307 1.431 1.1035 1.1034 1.1065 1.4082 1.093 1.4094 1.0934 1.4137 1.0965 1.4131 1.0966 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 9 2 2 2 4 4 8 3 3 3 5 5 18 4 4 4 6 6 20 5 5 5 7 7 22 6 6 6 8 8 24 1 1 3 2 2 2 11 11 26 2 2 12 9 9 9 28 28 29 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 10 10 4 8 17 8 17 17 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 3 7 7 11 26 27 26 27 27 12 13 13 28 29 30 29 30 30 14 31 31 15 32 32 16 33 33 16 34 34 15 35 35 117.4738 122.03 120.0426 113.1208 114.8298 106.2479 113.9648 105.2029 101.978 112.4568 107.5045 109.7862 110.7681 109.6246 106.51 110.9663 110.0582 109.4627 109.289 110.285 106.6865 110.8042 110.701 109.458 109.3202 109.6853 106.7851 113.864 108.6182 112.3729 106.8478 107.9893 106.7759 121.891 121.5215 116.3988 113.9767 107.6094 109.7422 109.4914 109.9948 105.6689 122.2449 120.8389 116.9113 110.8398 110.7002 110.3734 107.4006 108.4209 109.0183 121.2856 120.5037 118.1644 121.2263 120.4886 118.285 121.1858 118.8316 119.9763 121.1987 118.8192 119.9819 118.1688 120.9003 120.9243 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 9 10 10 10 3 3 3 10 10 10 3 3 9 9 2 2 2 8 8 8 17 17 17 2 2 4 4 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 24 24 25 25 2 2 2 26 26 26 27 27 27 2 2 13 13 2 2 12 12 10 10 31 31 10 10 32 32 12 12 33 33 13 13 34 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 3 3 3 3 3 3 9 9 9 9 9 9 10 10 10 10 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 8 17 4 8 17 11 26 27 11 26 27 12 13 12 13 5 18 19 5 18 19 5 18 19 1 7 1 7 1 7 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 1 3 1 3 1 3 28 29 30 28 29 30 28 29 30 14 31 14 31 15 32 15 32 16 33 16 33 16 34 16 34 15 35 15 35 14 35 14 -121.6773 105.1509 -6.752 66.0543 -67.1175 -179.0204 -99.4111 22.2093 136.7261 73.0179 -165.3616 -50.8449 6.3539 -172.8194 -165.7207 15.1061 -178.3764 59.4376 -56.0386 -44.7894 -166.9754 77.5484 66.0741 -56.1119 -171.5881 -14.4929 170.4296 -147.27 37.6524 99.9206 -75.1569 56.4795 -64.6188 178.4301 176.7992 55.7008 -61.2503 -65.9496 172.9521 56.001 -59.7148 178.8235 61.377 61.8354 -59.6263 -177.0728 178.8158 57.354 -60.0925 51.9643 -66.9475 175.146 174.235 55.3231 -62.5834 -68.9931 172.0951 54.1886 143.4392 -41.4636 -96.6448 78.4524 17.9001 -167.0027 -60.4853 58.5867 179.3795 178.9414 -61.9867 58.8061 63.2411 -177.6869 -56.8941 -177.6031 4.9164 1.6008 -175.8797 177.6532 -2.2113 -1.5627 178.5729 -0.4971 -179.5857 177.0406 -2.0481 0.4207 -179.7458 -179.7119 0.1216 -0.6986 -179.7747 178.3798 -0.6963 0.736 179.8118 -179.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15589999999992 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3.665803 4.854046 4.689815 3.066089 1.770666 0.000000 4.557847 4.234117 2.871052 2.189857 1.110306 2.179679 2.796777 3.317715 4.996501 5.193423 6.045580 5.257209 6.492462 6.533724 7.558787 7.597086 2.651893 2.512567 3.097476 0.000000 5.250873 4.702240 3.533392 2.179388 1.106551 2.189693 3.510394 4.026384 5.772914 5.251386 6.964069 4.972497 6.517009 6.011395 7.334502 7.132498 3.806130 2.536808 2.484737 1.778424 0.000000 4.546581 5.442045 4.043567 3.511057 2.194757 1.106237 2.181331 3.519489 6.539941 6.000311 7.288764 5.481899 7.423090 6.530811 8.220200 7.851874 4.281850 4.362601 3.829242 2.524442 2.523420 0.000000 3.830703 4.516576 3.380490 2.794896 2.180353 1.108273 2.187562 2.909595 5.849877 4.709190 6.624250 3.929416 6.094891 4.839019 6.708769 6.194597 4.060044 3.818555 2.632191 3.094804 2.522911 1.777676 0.000000 2.974692 4.350469 2.995591 3.470839 2.831896 2.176346 1.111847 2.137495 5.069539 5.254806 5.471046 5.190031 6.623210 6.474051 7.665380 7.624733 2.837503 4.276258 4.171265 2.626980 3.822185 2.470328 3.092682 0.000000 2.551268 4.674921 3.534663 3.994672 3.522380 2.218696 1.104395 2.147104 5.677731 5.140020 5.907330 4.657116 6.512602 5.715291 7.299199 6.979636 3.882700 5.031070 4.262287 3.831383 4.377006 2.570281 2.524765 1.778965 0.000000 4.009354 2.099528 2.547201 3.582480 4.653105 5.405268 4.817358 3.663201 1.105814 3.386411 2.180896 4.588597 3.940660 5.839511 5.349186 6.178713 2.037459 3.354420 4.282119 4.477860 5.496636 6.307833 5.905582 4.746011 5.685748 0.000000 4.660133 2.128089 3.345058 4.185485 5.579364 6.337112 5.881726 4.522884 1.107441 2.745888 2.188587 4.161011 2.660411 5.123504 4.009727 5.086034 3.371390 3.872373 4.495848 5.682800 6.281285 7.357213 6.569336 6.077410 6.668103 1.763728 0.000000 3.715002 2.824447 3.967880 5.321137 6.549137 6.735209 5.801059 4.293716 2.196376 3.002414 1.103457 4.132562 2.875426 4.930209 3.943038 4.877096 4.162087 5.512668 5.510703 6.734231 7.456491 7.751415 6.870748 6.076622 6.218369 3.102843 2.559830 0.000000 2.871647 2.808091 3.322596 4.858304 5.775345 5.866455 4.720031 3.381917 2.194525 3.610479 1.103350 4.577610 4.103424 5.688116 5.316528 6.026371 3.171012 5.155578 5.339428 5.744475 6.803260 6.761408 6.242542 4.741499 5.156321 2.541110 3.107341 1.778535 0.000000 4.571645 3.483609 4.382217 5.735657 6.845581 7.245430 6.280108 4.914752 2.192732 4.212494 1.106503 5.486832 4.184827 6.468170 5.414841 6.462296 4.108970 5.705499 6.216060 6.746133 7.778474 8.174614 7.626459 6.248223 6.845615 2.517223 2.513639 1.792655 1.799281 0.000000 2.811336 2.752525 2.641556 2.814344 3.690345 3.424690 3.371708 2.537966 4.198435 2.197517 4.818182 1.093028 3.441777 2.151940 3.901703 3.431306 3.744319 3.677316 2.184465 4.571742 4.260227 4.465506 2.884792 4.357358 3.689836 4.771813 4.733648 4.685651 4.736917 5.904408 0.000000 4.938419 2.723841 4.187629 4.921003 6.429736 6.949162 6.541546 5.080015 2.565000 2.197919 2.992640 3.442770 1.093390 3.903629 2.154591 3.433400 4.675119 4.829814 4.778815 6.836311 7.048828 8.045991 6.865839 7.026962 7.132481 3.585197 2.008955 2.521646 3.907223 3.530833 4.368818 0.000000 4.848095 4.649595 4.991056 4.973972 5.865895 5.557278 5.669153 4.915828 5.939432 3.456702 6.402221 2.162127 3.907078 1.096535 3.424757 2.179408 6.098050 5.632939 4.039865 6.857712 6.153692 6.470888 4.711758 6.720408 5.733734 6.745514 6.161375 5.891321 6.517358 7.445858 2.453169 4.999937 0.000000 6.305338 4.634388 5.952653 6.407582 7.880088 8.202239 7.958316 6.584792 4.929340 3.457340 5.168996 3.906698 2.163067 3.425035 1.096589 2.178971 6.709014 6.453672 5.865098 8.534833 8.331244 9.298422 7.799524 8.679551 8.355303 5.973064 4.443432 4.367762 5.933846 5.751436 4.998049 2.456095 4.341055 0.000000 6.319328 5.390303 6.301105 6.467889 7.697545 7.694806 7.663346 6.570621 6.261528 3.977999 6.583781 3.451735 3.452615 2.187794 2.187504 1.094755 7.306266 6.808942 5.614690 8.587219 8.004230 8.702899 6.990954 8.606900 7.844307 7.257653 6.097807 5.809704 7.036639 7.432262 4.331728 4.334370 2.523785 2.523670 0.000000 0.7702386 0.3921562 0.3260333 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= 196 196 196 196 196 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45543 LenC2= 8482 LenP2D= 28230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.90D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 196 196 196 196 196 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -673.593458360084 -673.666194099917 -0.072735739833 -673.858082664664 -0.191888564747 -673.303072707065 0.555009957599 -673.860526337979 -0.557453630913 -673.923521329524 -0.062994991545 -673.923819411323 -0.000298081799 -673.923869318375 -0.000049907053 -673.923872323974 -0.000003005599 -673.923874089575 -0.000001765601 -673.923874301902 -0.000000212327 -673.923874315387 -0.000000013485 -673.923874487338 -0.000000171951 -673.923874493730 -0.000000006392 -673.923874494272 -0.000000000543 -673.923874494324 -0.000000000052 -673.923874494326 -0.000000000002 -673.923874494 17 6.710303441502e+02 -3.835210309527e+03 1.356599724115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.72132436e-01 -4.50823689e-01 -5.98259158e-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 8 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 -0.030770529 0.029864531 0.061954644 0.008693534 0.005299393 0.014182800 -0.008204708 0.003679466 -0.011951954 -0.000656033 -0.005995649 -0.007978412 0.002203959 -0.009007030 -0.003207473 0.007588491 -0.010031086 -0.001008406 0.010704485 0.003174747 0.008398861 0.035434923 -0.021750871 -0.051609853 -0.005953921 -0.000018296 -0.015253443 0.007885317 0.005717850 -0.018063554 0.001845113 0.001624231 0.012628422 0.008704826 0.001042995 0.007177264 -0.000070462 0.002322500 -0.000678224 -0.001159667 -0.004222293 0.008660119 -0.010536206 -0.001035017 -0.006123044 -0.007959720 -0.005483759 0.003911854 -0.003062794 -0.007090600 0.006510549 0.000690760 0.003309810 0.001361791 0.002013707 0.001467892 0.001020811 0.000453948 0.002379024 -0.000272761 0.000022175 -0.000274588 0.000485045 0.000355982 0.000111112 0.000141751 -0.001376067 0.000879854 -0.000526542 -0.000726154 -0.000574945 -0.004475265 -0.003979325 0.001086523 -0.001394593 -0.001238655 -0.003134271 0.000038827 0.003543864 0.002532410 0.003034909 -0.005417970 -0.001220643 -0.000286362 -0.000312168 0.000986105 -0.002345519 -0.001310510 0.008694639 -0.003247539 -0.000878149 0.000472205 -0.000799109 0.002430706 0.001206336 -0.003974495 -0.000108935 -0.001443501 0.004685225 -0.004072332 -0.001310570 -0.003047095 -0.004777486 -0.003258506 0.002050769 0.061954644 0.011101664 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -673.941523846924 -673.941574941432 -0.000051094508 -673.941575063487 -0.000000122055 -673.941575349362 -0.000000285875 -673.941575431230 -0.000000081868 -673.941575447827 -0.000000016596 -673.941575448622 -0.000000000796 -673.941575448703 -0.000000000081 -673.941575448700 0.000000000003 -673.941575449 9 6.704015367424e+02 -3.801726094008e+03 1.340049718651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 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= 19701 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 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 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H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13255 0.85910 0.97832 0.86806 1.19942 0.99475 1.16917 0.36424 0.31030 0.30802 1.15908 0.83116 0.80241 0.74718 0.92399 1.00147 1.16745 0.04732 0.15599 0.34151 1.17436 0.81400 0.72758 0.62826 0.79559 0.90766 0.89397 0.04038 0.10572 0.09862 1.17428 0.81416 0.72200 0.64254 0.88226 0.86817 0.91023 0.09754 0.11530 0.20665 1.17429 0.81426 0.72188 0.63535 0.87003 0.91797 0.86951 0.10635 0.19190 0.09120 1.17430 0.81429 0.72277 0.63070 0.92593 0.86730 0.86219 0.20259 0.12465 0.06294 1.17427 0.81414 0.72477 0.65193 0.87520 0.87270 0.93274 0.13820 0.11098 0.20976 1.17471 0.81375 0.79454 0.37808 0.84872 0.71024 0.86725 0.06744 0.13131 0.06235 1.17434 0.81424 0.73495 0.62950 0.95284 0.78793 0.88526 0.19139 0.06890 0.14338 1.17441 0.81411 0.76803 0.29864 0.87878 0.85951 0.82888 -0.13922 0.00326 0.04727 1.17424 0.81437 0.72574 0.68339 0.93270 0.87650 0.89967 0.24602 0.14925 0.15898 1.17431 0.81408 0.74957 0.50185 0.93323 0.86723 0.83688 0.12113 0.13287 0.17906 1.17431 0.81411 0.74555 0.53385 0.89812 0.89315 0.84557 0.03904 0.19952 0.24695 1.17442 0.81410 0.75359 0.54130 0.91638 0.86719 0.81994 -0.03021 0.19371 0.21958 1.17442 0.81411 0.75436 0.53172 0.93142 0.85882 0.81162 0.13312 0.07325 0.15520 1.17437 0.81421 0.74951 0.52831 0.91835 0.86654 0.83347 0.08132 0.12614 0.18248 0.51060 0.27493 0.51377 0.26781 0.51387 0.23945 0.51312 0.29945 0.51347 0.26833 0.51418 0.27143 0.51302 0.27823 0.50590 0.27239 0.50858 0.24345 0.51826 0.28226 0.51701 0.26922 0.50985 0.24427 0.50859 0.25207 0.50949 0.28918 0.52068 0.26207 0.51902 0.25898 0.51740 0.26568 0.51727 0.26582 0.51635 0.25990 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O 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 -0.183929 -0.177564 -0.186135 -0.433137 -0.392737 -0.387659 -0.504688 0.151596 -0.382728 0.466324 -0.660863 -0.310229 -0.390172 -0.269994 -0.238045 -0.274688 0.214473 0.218428 0.246677 0.187433 0.218195 0.214397 0.208752 0.221710 0.247966 0.199473 0.213777 0.245880 0.239339 0.201323 0.217252 0.222001 0.216915 0.216911 0.223746 0.00000 1.26297157e+00 -1.86723804e-01 -1.11028005e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2102 -0.4746 -2.8221 4.3005 -86.8247 -93.4503 -100.9231 -3.5797 -0.9905 -8.8414 6.9081 0.2824 -7.1904 -3.5797 -0.9905 -8.8414 14.1637 7.7424 -20.6177 2.8530 1.8927 -1.6707 5.1691 -5.2354 -5.1150 5.8555 -2877.1033 -1347.8118 -716.1294 95.6475 51.9755 82.5948 75.5337 39.1356 84.2137 -728.9223 -639.9331 -329.7977 -3.6777 -6.8788 24.7466 0 -673.9415754 9.858E-9 3.903E-5 5.1359707,0.2099361,-5.3459068,-2.6613945,-0.7364166,-6.5733431 C01 [X(C14H19N1O1)] 1.2629716 -0.1867238 -1.1102801 @ 0.000031366 0.000023462 -0.000039087 0.000053442 -0.000163414 -0.000008338 0.000020297 0.000021421 0.000168480 0.000011258 -0.000048316 -0.000054006 -0.000031001 -0.000000899 -0.000023308 0.000029173 -0.000017016 0.000033962 0.000005662 0.000024448 -0.000013734 -0.000140597 -0.000020226 0.000052813 -0.000072965 0.000089096 -0.000020685 0.000093953 0.000051150 -0.000081669 -0.000031418 -0.000059412 -0.000015571 0.000006837 -0.000006420 -0.000005918 -0.000055702 0.000052199 0.000028088 0.000016586 0.000006810 0.000011349 0.000022945 -0.000012473 0.000023000 -0.000022435 -0.000000377 -0.000016839 0.000048927 -0.000013895 -0.000031468 -0.000004359 0.000023210 0.000015529 0.000005058 0.000007378 -0.000014025 0.000006749 -0.000006248 -0.000011015 -0.000005938 0.000005475 -0.000012253 -0.000006674 0.000001146 0.000015510 -0.000002370 -0.000005551 -0.000001418 0.000011962 -0.000000982 -0.000045997 -0.000000610 0.000008414 -0.000029726 -0.000025375 0.000025293 0.000000012 0.000046513 0.000006346 -0.000000614 0.000012933 0.000035392 0.000009647 0.000025329 -0.000025878 0.000006463 -0.000002744 0.000022466 -0.000008154 -0.000020775 -0.000009721 0.000032579 -0.000025222 -0.000011297 0.000030830 -0.000010936 -0.000000183 -0.000003290 0.000003528 0.000007885 -0.000001672 0.000006605 -0.000009285 0.000010525 198.15589999999992 AuxInfo=1/0/N:11,9,16,14,15,5,6,12,13,4,7,10,3,8,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,14.3,16.1/rA:35O1NCCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s1s3s7;s2;s2;s9;s10;s10;s12;s13;s14s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000268878 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:11,9,16,14,15,5,6,12,13,4,7,10,3,8,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,14.3,16.1/rA:35O1NCCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s1s3s7;s2;s2;s9;s10;s10;s12;s13;s14s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20293.inp" -scrdir="/scratch/" chk=000268878-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 000268878 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000387 0.000103 0.073361 0.028195 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.048158e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1117.3332502043 198 460 198 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15589999999992 AuxInfo=1/0/N:11,9,16,14,15,5,6,12,13,4,7,10,3,8,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,14.3,16.1/rA:35O1NCCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s1s3s7;s2;s2;s9;s10;s10;s12;s13;s14s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.868790 0.000000 2.465725 1.470615 0.000000 3.728780 2.531235 1.562137 0.000000 4.236826 3.895952 2.582635 1.544734 0.000000 3.677075 4.374492 3.020366 2.545358 1.544443 0.000000 2.436833 3.929174 2.626493 3.013334 2.546647 1.549310 0.000000 1.256876 2.553019 1.558817 2.616930 2.989795 2.581842 1.531539 0.000000 3.665314 1.481257 2.523246 3.665045 4.937641 5.539677 4.918403 3.548024 0.000000 3.275665 1.412912 2.522510 3.182752 4.598261 4.894298 4.584814 3.222024 2.507194 0.000000 3.562822 2.539333 3.475155 4.882558 6.019736 6.320717 5.367972 3.933489 1.546654 3.227941 0.000000 3.268235 2.490017 2.959556 3.259583 4.433440 4.410930 4.290638 3.195284 3.824826 1.430681 4.433018 0.000000 4.447774 2.473237 3.829820 4.450274 5.934935 6.316893 5.993263 4.579917 2.907331 1.430973 3.407073 2.438804 0.000000 4.420324 3.775195 4.364522 4.508878 5.625246 5.518986 5.503293 4.508970 4.974219 2.474357 5.456879 1.408224 2.810801 0.000000 5.347138 3.764893 4.993157 5.428386 6.865492 7.127383 6.906841 5.571474 4.313606 2.474893 4.667254 2.810253 1.409375 2.425102 0.000000 5.361027 4.295603 5.231907 5.473039 6.753600 6.808377 6.722754 5.567151 5.195143 2.883243 5.579102 2.458288 2.458923 1.413653 1.413053 0.000000 2.957160 2.077624 1.112710 2.142439 2.814388 3.423076 2.899310 2.094751 2.481475 3.397395 3.401344 4.036767 4.548128 5.439675 5.827951 6.221854 0.000000 4.583795 2.757311 2.168476 1.105825 2.195556 3.510585 4.000155 3.529690 3.579694 3.502603 4.996487 3.876626 4.541254 5.055866 5.579955 5.815883 2.404863 0.000000 3.957364 2.766799 2.196894 1.103899 2.179499 2.833793 3.462659 3.011568 4.107032 2.890683 5.283772 2.598720 4.114300 3.665803 4.854046 4.689815 3.066089 1.770666 0.000000 4.557847 4.234117 2.871052 2.189856 1.110307 2.179679 2.796776 3.317715 4.996501 5.193423 6.045580 5.257209 6.492462 6.533724 7.558787 7.597085 2.651893 2.512567 3.097476 0.000000 5.250872 4.702239 3.533391 2.179387 1.106551 2.189693 3.510393 4.026384 5.772913 5.251386 6.964068 4.972496 6.517009 6.011395 7.334502 7.132497 3.806130 2.536808 2.484737 1.778424 0.000000 4.546581 5.442046 4.043567 3.511057 2.194758 1.106237 2.181331 3.519489 6.539942 6.000312 7.288764 5.481900 7.423090 6.530811 8.220201 7.851874 4.281851 4.362601 3.829243 2.524443 2.523421 0.000000 3.830703 4.516576 3.380490 2.794896 2.180353 1.108273 2.187561 2.909595 5.849877 4.709190 6.624250 3.929416 6.094891 4.839019 6.708769 6.194596 4.060044 3.818554 2.632191 3.094804 2.522911 1.777677 0.000000 2.974691 4.350468 2.995591 3.470839 2.831896 2.176346 1.111847 2.137495 5.069539 5.254806 5.471046 5.190031 6.623210 6.474051 7.665380 7.624732 2.837502 4.276258 4.171264 2.626980 3.822185 2.470329 3.092682 0.000000 2.551267 4.674922 3.534663 3.994673 3.522380 2.218697 1.104396 2.147104 5.677732 5.140020 5.907330 4.657115 6.512602 5.715290 7.299199 6.979635 3.882700 5.031070 4.262286 3.831383 4.377006 2.570281 2.524765 1.778966 0.000000 4.009355 2.099528 2.547201 3.582480 4.653105 5.405268 4.817358 3.663202 1.105814 3.386411 2.180896 4.588597 3.940659 5.839510 5.349186 6.178712 2.037459 3.354419 4.282119 4.477860 5.496635 6.307834 5.905581 4.746010 5.685748 0.000000 4.660135 2.128090 3.345059 4.185486 5.579365 6.337112 5.881726 4.522885 1.107440 2.745888 2.188587 4.161011 2.660411 5.123503 4.009728 5.086034 3.371391 3.872373 4.495848 5.682801 6.281285 7.357215 6.569336 6.077410 6.668103 1.763728 0.000000 3.715002 2.824447 3.967880 5.321138 6.549137 6.735209 5.801059 4.293716 2.196376 3.002414 1.103457 4.132563 2.875426 4.930208 3.943039 4.877096 4.162087 5.512668 5.510703 6.734231 7.456491 7.751416 6.870748 6.076621 6.218369 3.102843 2.559831 0.000000 2.871648 2.808090 3.322597 4.858305 5.775345 5.866455 4.720031 3.381917 2.194526 3.610479 1.103350 4.577610 4.103424 5.688116 5.316529 6.026371 3.171012 5.155577 5.339428 5.744474 6.803260 6.761408 6.242542 4.741498 5.156322 2.541110 3.107342 1.778535 0.000000 4.571645 3.483609 4.382217 5.735657 6.845581 7.245430 6.280108 4.914752 2.192732 4.212494 1.106503 5.486832 4.184827 6.468169 5.414842 6.462296 4.108970 5.705499 6.216060 6.746132 7.778473 8.174614 7.626458 6.248222 6.845615 2.517224 2.513639 1.792655 1.799280 0.000000 2.811336 2.752525 2.641556 2.814345 3.690345 3.424691 3.371708 2.537966 4.198435 2.197517 4.818181 1.093027 3.441776 2.151940 3.901703 3.431305 3.744319 3.677316 2.184465 4.571742 4.260227 4.465507 2.884792 4.357358 3.689836 4.771812 4.733648 4.685651 4.736917 5.904408 0.000000 4.938420 2.723841 4.187629 4.921003 6.429736 6.949163 6.541546 5.080015 2.565000 2.197919 2.992640 3.442771 1.093390 3.903629 2.154592 3.433401 4.675119 4.829814 4.778815 6.836312 7.048828 8.045992 6.865839 7.026962 7.132481 3.585196 2.008955 2.521646 3.907223 3.530833 4.368818 0.000000 4.848095 4.649595 4.991056 4.973972 5.865896 5.557278 5.669153 4.915828 5.939431 3.456702 6.402221 2.162127 3.907078 1.096536 3.424756 2.179407 6.098050 5.632938 4.039865 6.857712 6.153692 6.470888 4.711758 6.720408 5.733734 6.745513 6.161375 5.891321 6.517358 7.445858 2.453169 4.999937 0.000000 6.305339 4.634388 5.952654 6.407583 7.880089 8.202240 7.958316 6.584793 4.929340 3.457340 5.168996 3.906698 2.163067 3.425035 1.096589 2.178972 6.709015 6.453672 5.865098 8.534834 8.331244 9.298423 7.799524 8.679551 8.355303 5.973064 4.443432 4.367762 5.933847 5.751436 4.998049 2.456096 4.341055 0.000000 6.319328 5.390303 6.301106 6.467889 7.697546 7.694806 7.663347 6.570621 6.261528 3.977999 6.583781 3.451735 3.452616 2.187794 2.187504 1.094756 7.306266 6.808942 5.614690 8.587220 8.004230 8.702900 6.990954 8.606900 7.844307 7.257653 6.097808 5.809705 7.036639 7.432263 4.331728 4.334370 2.523784 2.523671 0.000000 C14H19NO 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 0 198.15589999999992 AuxInfo=1/0/N:11,9,16,14,15,5,6,12,13,4,7,10,3,8,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,14.3,16.1/rA:35O1NCCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s1s3s7;s2;s2;s9;s10;s10;s12;s13;s14s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7702386 0.3921562 0.3260333 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= 9045 NPrTT= 45543 LenC2= 8482 LenP2D= 28230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.90D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 196 196 196 196 196 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -673.600620483563 -673.623020709226 -0.022400225663 -673.831785480475 -0.208764771249 -673.873343320846 -0.041557840371 -673.939255887511 -0.065912566665 -673.941018473099 -0.001762585588 -673.941415014577 -0.000396541478 -673.941471604155 -0.000056589578 -673.941474920639 -0.000003316484 -673.941555552291 -0.000080631652 -673.941555761221 -0.000000208930 -673.941555762686 -0.000000001465 -673.941555914332 -0.000000151646 -673.941555933417 -0.000000019085 -673.941555934192 -0.000000000776 -673.941555934287 -0.000000000095 -673.941555934250 0.000000000037 -673.941555934 17 6.704016298136e+02 -3.801726075777e+03 1.340049639825e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 939524096 MDV= 745310606 LenX= 745310606 LenY= 745270961 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024963. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.20D-15 1.00D-09 XBig12= 3.05D+02 9.65D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.20D-15 1.00D-09 XBig12= 7.86D+01 1.49D+00. 105 vectors produced by pass 2 Test12= 8.20D-15 1.00D-09 XBig12= 2.87D-01 4.87D-02. 105 vectors produced by pass 3 Test12= 8.20D-15 1.00D-09 XBig12= 6.76D-05 6.40D-04. 54 vectors produced by pass 4 Test12= 8.20D-15 1.00D-09 XBig12= 8.48D-09 7.64D-06. 3 vectors produced by pass 5 Test12= 8.20D-15 1.00D-09 XBig12= 8.13D-13 6.46D-08. 2 vectors produced by pass 6 Test12= 8.20D-15 1.00D-09 XBig12= 4.56D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 479 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.731 9.054 160.576 -2.172 -10.534 116.345 329.154 24.682 294.295 -10.024 -35.578 205.157 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2502.800S Thu Mar 1 01:09:19 2018 -18.75811 -14.01191 -9.98993 -9.95165 -9.93547 -9.93074 -9.91143 -9.91010 -9.90712 -9.90440 -9.89053 -9.89048 -9.88626 -9.88577 -9.88152 -9.87714 -0.95524 -0.85962 -0.76096 -0.74987 -0.69646 -0.67906 -0.66775 -0.65737 -0.62965 -0.57586 -0.56606 -0.54255 -0.52893 -0.51179 -0.49317 -0.45236 -0.44131 -0.42344 -0.41575 -0.41231 -0.40100 -0.39400 -0.39029 -0.37687 -0.36591 -0.36455 -0.35395 -0.35304 -0.34735 -0.32683 -0.32398 -0.32032 -0.31428 -0.30464 -0.30223 -0.29732 -0.29315 -0.28433 -0.28048 -0.24076 -0.20909 -0.20104 -0.15465 -0.07002 -0.02081 -0.00831 0.06459 0.07727 0.08119 0.09331 0.09761 0.10844 0.11211 0.11817 0.12466 0.13012 0.13251 0.14050 0.14416 0.15053 0.15140 0.15753 0.15971 0.16830 0.17197 0.17731 0.18325 0.18769 0.19782 0.19867 0.20914 0.21376 0.22193 0.22545 0.23388 0.23909 0.24353 0.25070 0.26253 0.27355 0.28066 0.28538 0.28594 0.29092 0.30553 0.30825 0.31448 0.31756 0.33399 0.34864 0.35501 0.36564 0.36920 0.37586 0.37709 0.38581 0.39589 0.40084 0.41157 0.41845 0.42218 0.42986 0.43532 0.44051 0.45544 0.46261 0.46610 0.47957 0.48254 0.49163 0.50109 0.50641 0.51932 0.53896 0.55632 0.56212 0.58186 0.60859 0.62162 0.63423 0.64642 0.66844 0.67890 0.70001 0.70374 0.73038 0.75121 0.81304 0.83254 0.84572 0.88397 0.88877 0.92165 0.92561 0.92981 0.95886 0.97387 0.98812 0.99966 1.00118 1.01784 1.03008 1.03408 1.05066 1.07126 1.09792 1.10458 1.11117 1.11905 1.12950 1.13327 1.15936 1.16159 1.17130 1.20166 1.22720 1.25020 1.28466 1.33315 1.36010 1.39819 1.40605 1.48914 1.52182 1.60358 1.74111 22.32164 22.42324 22.53549 22.55055 22.57573 22.58364 22.59757 22.62303 22.64914 22.65939 22.66398 22.67692 22.70976 22.79730 31.58990 41.56570 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O 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 -0.183909 -0.177725 -0.186250 -0.433193 -0.392785 -0.387204 -0.504944 0.151728 -0.382919 0.466554 -0.660832 -0.310146 -0.390264 -0.270020 -0.238042 -0.274668 0.214504 0.218479 0.246715 0.187424 0.218158 0.214324 0.208651 0.221734 0.247966 0.199539 0.213806 0.245882 0.239332 0.201330 0.217201 0.222016 0.216920 0.216904 0.223736 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 O N C C C C C C C C C C C C C C -0.183909 -0.177725 0.028253 0.032002 0.012797 0.035771 -0.035245 0.151728 0.030426 0.466554 0.025713 -0.092946 -0.168248 -0.053100 -0.021138 -0.050932 0.00000 1.29379546e+00 2.74330118e-01 -1.05489303e+00 1.93730806e+02 9.05417396e+00 1.60575770e+02 -2.17172151e+00 -1.05343364e+01 1.16344763e+02 -4.2000 -0.0008 -0.0007 0.0004 7.0950 11.5208 32.6627 41.3626 69.1380 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.0195 41.1799 69.1154 89.1933 104.5330 110.3223 169.6342 203.7604 216.7550 265.4964 268.9674 298.0318 320.4330 386.5213 401.0007 417.3778 433.1738 449.8014 484.7959 528.0962 539.8760 602.0366 611.3202 616.6852 691.5230 708.2459 750.1055 751.1129 794.9885 810.2481 824.0092 855.9989 867.1073 878.5260 905.3788 922.3339 951.2776 960.6197 970.3252 977.6517 1025.4433 1037.0772 1042.6873 1076.0244 1079.7606 1081.9756 1092.4474 1108.2735 1118.6869 1137.4517 1171.2473 1189.7928 1204.9499 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