Gaussian 09 GINC-KIMIK2065 CBGUSER 000278553 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.16599999999988 0 1 AuxInfo=1/0/N:18,9,16,17,7,8,14,15,5,6,10,11,13,4,12,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,13.3,15.3,17.1/rA:39OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s1s10;s1s2;s12;s13;s13;s14;s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22766.inp" -scrdir="/scratch/" chk=000278553.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 000278553 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 11 12 12 4 10 30 5 6 19 7 20 21 8 22 23 9 24 25 9 26 27 28 29 11 31 32 33 34 13 14 15 16 35 17 36 18 37 18 38 39 1.46 1.3788 1.2116 1.4942 1.4907 1.0258 1.5475 1.5452 1.1208 1.5337 1.1058 1.1047 1.5334 1.1071 1.1058 1.5353 1.1062 1.1071 1.5351 1.1071 1.1061 1.1056 1.1069 1.5349 1.1118 1.1129 1.1027 1.1054 1.4822 1.4047 1.4028 1.3962 1.0935 1.397 1.0933 1.3996 1.0891 1.3992 1.089 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 10 3 3 3 5 5 6 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 9 9 26 7 7 7 8 8 28 3 3 3 11 11 31 1 1 1 10 10 33 1 1 2 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 10 30 30 5 6 19 6 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 11 31 32 31 32 32 10 33 34 33 34 34 2 13 13 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 17 39 39 117.8535 113.724 110.576 109.6012 113.4778 107.4065 107.7014 110.4265 108.9206 108.7804 110.6314 110.1341 110.2743 109.7577 109.8999 106.0426 110.5664 109.5053 110.4146 110.3835 109.9867 105.8835 111.38 109.7926 109.8205 109.9085 109.7726 106.0255 111.3583 109.8724 109.7231 109.8313 109.9408 105.9727 111.2394 109.9532 109.7284 109.9764 109.7139 106.0987 106.6504 110.6408 113.7594 109.436 109.7673 106.5638 109.0082 109.1489 101.5263 112.8332 112.8202 110.8474 121.3279 110.5825 128.0896 118.0794 121.58 120.3406 119.673 119.5586 120.7684 119.6509 119.6502 120.6989 120.0068 119.9227 120.0705 120.0468 119.8967 120.0565 120.2819 119.8449 119.8732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 12 12 12 11 11 10 10 10 30 30 30 4 4 4 30 30 30 3 3 3 6 6 6 19 19 19 3 3 3 5 5 5 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 3 3 3 31 31 31 32 32 32 1 1 2 2 12 12 15 15 12 12 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 38 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 11 11 11 12 12 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 10 33 34 2 13 5 6 19 5 6 19 11 31 32 11 31 32 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 9 26 27 9 26 27 9 26 27 8 28 29 8 28 29 8 28 29 7 28 29 7 28 29 7 28 29 1 33 34 1 33 34 1 33 34 14 15 14 15 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 39 -77.3561 46.2917 163.3754 1.0281 -179.014 67.1378 -170.5225 -53.5077 -56.6682 65.6714 -177.3137 154.6513 35.7176 -84.1945 -81.0155 160.0508 40.1387 177.5813 56.0642 -60.6289 56.9311 -64.586 178.7209 -62.4637 176.0192 59.3261 178.7206 56.8793 -59.3292 -57.0655 -178.9068 64.8847 62.4141 -59.4272 -175.6357 -56.1117 -178.0856 65.7094 65.6272 -56.3467 -172.5516 -178.1215 59.9046 -56.3004 56.438 -65.4785 178.3907 177.761 55.8444 -60.2864 -65.7634 172.3201 56.1893 55.2953 177.3711 -66.2958 177.2021 -60.7222 55.611 -66.5536 55.5221 171.8552 -55.4553 -177.5175 66.1443 66.4851 -55.5771 -171.9153 -177.2817 60.656 -55.6821 -172.7868 65.7813 -60.8093 -53.0709 -174.5028 58.9066 63.5478 -57.8841 175.5253 179.3714 -0.5806 -0.6743 179.3737 -179.9884 -0.0183 -0.0357 179.9344 179.9935 0.0259 0.0425 -179.9251 0.0118 179.9821 -179.958 0.0123 -0.0253 -179.9889 179.9419 -0.0217 0.0053 179.9848 -179.965 0.0145 0.0015 -179.978 179.9651 -0.0145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 234 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 39 39 39 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= 57057 LenC2= 9353 LenP2D= 29602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 9.75D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00278 0.00379 0.00457 0.00485 0.00533 0.00578 0.00880 0.00974 0.01725 0.01814 0.01872 0.01940 0.02047 0.02084 0.02087 0.02096 0.02105 0.02108 0.02114 0.02120 0.02235 0.03630 0.03724 0.03871 0.04167 0.04496 0.04752 0.04765 0.04818 0.05052 0.05355 0.05408 0.05499 0.05550 0.05587 0.05987 0.06128 0.06735 0.08035 0.08068 0.08114 0.08140 0.08155 0.08336 0.08735 0.08810 0.11549 0.12010 0.12025 0.12089 0.12275 0.13656 0.14674 0.15792 0.15997 0.16000 0.16001 0.16003 0.16092 0.18226 0.21134 0.21438 0.21984 0.22003 0.22617 0.23374 0.23693 0.24756 0.25098 0.25665 0.26872 0.27474 0.27669 0.28313 0.28553 0.28735 0.29236 0.30147 0.31546 0.31929 0.32525 0.32534 0.32879 0.32913 0.32919 0.32941 0.32975 0.33013 0.33039 0.33047 0.33077 0.33117 0.33172 0.33337 0.33797 0.34366 0.34462 0.34512 0.34807 0.34921 0.34943 0.38713 0.41434 0.41754 0.43516 0.45201 0.45769 0.45841 0.48082 0.52459 0.82762 RFO step: Lambda=-8.26522557D-08. 1 2 0.00109171 0.00000049 0.00000024 0.00000006 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 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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.81755 2.64516 2.37646 2.80819 2.79073 1.94775 2.94140 2.92209 2.10036 2.92599 2.10006 2.09316 2.92543 2.08987 2.10136 2.92333 2.09257 2.09816 2.92420 2.09742 2.09228 2.09254 2.09744 2.90774 2.09026 2.10484 2.08854 2.07875 2.82006 2.68225 2.68208 2.66415 2.06933 2.66635 2.06618 2.67527 2.06989 2.67481 2.07005 2.07094 2.03084 2.03424 1.93734 1.94962 1.99531 1.90808 1.86323 1.92538 1.88344 1.88423 1.94974 1.89218 1.92205 1.90894 1.92165 1.86715 1.95278 1.90153 1.89823 1.93686 1.90474 1.86737 1.93988 1.92213 1.90657 1.92717 1.90472 1.86154 1.94779 1.90425 1.91724 1.90423 1.92589 1.86227 1.93754 1.92545 1.90463 1.92329 1.90588 1.86547 1.89693 1.88880 1.99902 1.90475 1.89877 1.87392 1.92510 1.89978 1.83320 1.93500 1.93955 1.92834 2.14560 1.95529 2.18227 2.05879 2.13109 2.09331 2.09494 2.06940 2.11884 2.09119 2.08009 2.11190 2.09446 2.09349 2.09524 2.09741 2.09194 2.09383 2.09506 2.09410 2.09403 -1.52122 0.60536 2.67067 -0.03286 3.11535 1.07557 -3.03968 -1.00569 -1.18285 0.98508 3.01907 2.80504 0.73857 -1.35088 -1.22561 2.99111 0.90166 3.12470 1.01999 -1.01736 0.96603 -1.13868 3.10716 -1.08864 3.08984 1.05249 3.11781 0.96970 -1.05999 -0.95700 -3.10510 1.14840 1.09718 -1.05092 -3.08061 -0.97723 -3.11868 1.12549 1.11766 -1.02379 -3.06281 -3.11860 1.02314 -1.01587 0.96422 -1.14140 3.10604 3.09218 0.98657 -1.04918 -1.13739 3.04018 1.00444 0.96508 3.10231 -1.13634 3.10363 -1.04233 1.00220 -1.13873 0.99850 3.04303 -0.95885 -3.09732 1.14184 1.14678 -0.99169 -3.03573 -3.09572 1.04899 -0.99504 3.13582 1.03021 -1.12157 -1.09099 3.08658 0.93480 0.94859 -1.15702 2.97438 3.13242 -0.01247 -0.00238 3.13591 3.13903 -0.00257 0.00066 -3.14095 -3.13936 0.00333 -0.00112 3.14157 0.00000 -3.14136 -3.14158 0.00025 0.00092 -3.14074 3.14140 -0.00027 -0.00020 3.14159 3.14116 -0.00023 -0.00026 3.14113 3.14141 -0.00039 -0.00006 0.00012 -0.00006 0.00000 -0.00006 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00007 0.00003 0.00004 0.00002 0.00000 -0.00002 0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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0.00007 0.00001 -0.00003 0.00005 0.00003 0.00000 0.00007 0.00008 0.00004 0.00011 -0.00006 -0.00005 -0.00008 -0.00011 -0.00010 -0.00013 -0.00003 -0.00003 -0.00006 0.00047 0.00045 0.00069 0.00047 0.00044 0.00069 0.00041 0.00038 0.00063 -0.00078 -0.00086 -0.00058 -0.00067 -0.00012 -0.00003 -0.00004 0.00005 0.00013 0.00016 0.00004 0.00007 0.00002 0.00002 -0.00008 -0.00007 -0.00002 -0.00002 -0.00005 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00024 0.00025 -0.00015 -0.00006 -0.00024 0.00005 0.00005 0.00005 0.00000 0.00002 0.00003 0.00002 -0.00005 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00004 0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 0.00010 0.00004 0.00003 0.00016 -0.00002 -0.00007 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00007 -0.00003 0.00013 0.00009 0.00002 0.00006 0.00005 0.00001 -0.00011 -0.00004 0.00001 -0.00006 0.00003 0.00000 -0.00001 0.00004 0.00004 -0.00009 -0.00006 0.00006 0.00001 0.00003 0.00004 0.00003 -0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00004 0.00005 -0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00015 -0.00008 0.00003 0.00003 0.00002 -0.00015 -0.00028 0.00013 0.00038 0.00000 -0.00002 -0.00020 0.00021 -0.00020 -0.00001 -0.00009 0.00005 0.00004 -0.00001 0.00008 -0.00007 -0.00003 0.00003 -0.00001 -0.00002 -0.00001 0.00003 0.00003 -0.00005 0.00002 -0.00002 0.00002 0.00000 -0.00046 -0.00054 -0.00051 0.00010 0.00031 0.00005 0.00013 0.00014 -0.00018 -0.00010 -0.00009 0.00020 0.00013 0.00036 0.00046 0.00038 0.00061 -0.00002 0.00002 0.00000 -0.00013 -0.00009 -0.00011 -0.00002 0.00002 0.00000 -0.00002 -0.00007 -0.00002 0.00006 0.00001 0.00005 -0.00009 -0.00013 -0.00009 0.00012 0.00011 0.00012 0.00005 0.00004 0.00005 0.00009 0.00007 0.00008 -0.00003 -0.00001 -0.00003 -0.00007 -0.00004 -0.00007 0.00001 0.00003 0.00001 -0.00007 -0.00006 -0.00005 -0.00003 -0.00002 -0.00001 -0.00004 -0.00003 -0.00002 0.00004 0.00003 0.00004 0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00003 0.00080 0.00081 0.00109 0.00080 0.00082 0.00109 0.00065 0.00067 0.00094 -0.00092 -0.00101 -0.00069 -0.00078 -0.00011 -0.00001 -0.00003 0.00008 0.00013 0.00016 0.00004 0.00007 0.00001 0.00001 -0.00010 -0.00010 -0.00003 -0.00004 -0.00006 -0.00007 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 2.81731 2.64541 2.37631 2.80812 2.79049 1.94780 2.94145 2.92214 2.10036 2.92602 2.10008 2.09318 2.92537 2.08987 2.10138 2.92333 2.09258 2.09817 2.92416 2.09742 2.09228 2.09256 2.09744 2.90776 2.09028 2.10494 2.08858 2.07878 2.82023 2.68222 2.68202 2.66417 2.06933 2.66634 2.06620 2.67528 2.06989 2.67481 2.07006 2.07095 2.03091 2.03421 1.93747 1.94972 1.99533 1.90814 1.86328 1.92540 1.88333 1.88419 1.94975 1.89212 1.92207 1.90894 1.92164 1.86719 1.95282 1.90145 1.89818 1.93692 1.90474 1.86740 1.93992 1.92216 1.90652 1.92714 1.90472 1.86154 1.94780 1.90422 1.91725 1.90423 1.92589 1.86231 1.93759 1.92543 1.90462 1.92328 1.90585 1.86548 1.89708 1.88872 1.99905 1.90478 1.89879 1.87377 1.92483 1.89991 1.83358 1.93501 1.93953 1.92814 2.14581 1.95509 2.18226 2.05870 2.13114 2.09335 2.09494 2.06948 2.11877 2.09116 2.08013 2.11190 2.09444 2.09348 2.09527 2.09744 2.09189 2.09385 2.09504 2.09412 2.09402 -1.52168 0.60481 2.67016 -0.03277 3.11567 1.07562 -3.03955 -1.00555 -1.18304 0.98498 3.01898 2.80524 0.73870 -1.35052 -1.22515 2.99150 0.90227 3.12468 1.02001 -1.01736 0.96590 -1.13877 3.10705 -1.08866 3.08986 1.05249 3.11779 0.96964 -1.06001 -0.95694 -3.10509 1.14845 1.09710 -1.05106 -3.08070 -0.97711 -3.11858 1.12561 1.11771 -1.02376 -3.06276 -3.11851 1.02321 -1.01579 0.96419 -1.14140 3.10601 3.09211 0.98653 -1.04924 -1.13738 3.04021 1.00444 0.96501 3.10225 -1.13639 3.10360 -1.04235 1.00220 -1.13877 0.99847 3.04301 -0.95881 -3.09728 1.14187 1.14677 -0.99170 -3.03573 -3.09569 1.04902 -0.99501 3.13662 1.03103 -1.12048 -1.09020 3.08740 0.93589 0.94924 -1.15635 2.97532 3.13150 -0.01347 -0.00308 3.13513 3.13892 -0.00258 0.00063 -3.14087 -3.13923 0.00349 -0.00109 -3.14155 0.00001 -3.14135 3.14151 0.00015 0.00089 -3.14078 3.14134 -0.00033 -0.00021 3.14158 3.14116 -0.00024 -0.00025 3.14114 3.14142 -0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000014 0.004132 0.001092 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.131317e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 11 12 12 4 10 30 5 6 19 7 20 21 8 22 23 9 24 25 9 26 27 28 29 11 31 32 33 34 13 14 15 16 35 17 36 18 37 18 38 39 1.491 1.3998 1.2576 1.486 1.4768 1.0307 1.5565 1.5463 1.1115 1.5484 1.1113 1.1077 1.5481 1.1059 1.112 1.547 1.1073 1.1103 1.5474 1.1099 1.1072 1.1073 1.1099 1.5387 1.1061 1.1138 1.1052 1.1 1.4923 1.4194 1.4193 1.4098 1.095 1.411 1.0934 1.4157 1.0953 1.4154 1.0954 1.0959 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 4 4 10 3 3 3 5 5 6 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 9 9 26 7 7 7 8 8 28 3 3 3 11 11 31 1 1 1 10 10 33 1 1 2 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 10 30 30 5 6 19 6 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 11 31 32 31 32 32 10 33 34 33 34 34 2 13 13 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 17 39 39 116.3583 116.5533 111.0013 111.7051 114.3228 109.3249 106.7554 110.3163 107.9132 107.9586 111.7119 108.4137 110.1253 109.3742 110.1022 106.9799 111.886 108.9499 108.7608 110.9737 109.1333 106.9924 111.1467 110.1301 109.2381 110.4184 109.1326 106.6587 111.6004 109.1056 109.85 109.1046 110.3456 106.7003 111.0129 110.3199 109.127 110.1965 109.1989 106.8833 108.6863 108.2204 114.5356 109.1343 108.7915 107.3677 110.3003 108.8495 105.0345 110.8675 111.1283 110.4857 122.9339 112.03 125.0349 117.9598 122.1023 119.9376 120.0314 118.5679 121.4007 119.8161 119.1806 121.0032 120.0037 119.9481 120.0482 120.1729 119.8594 119.9677 120.0382 119.983 119.9788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 12 12 12 11 11 10 10 10 30 30 30 4 4 4 30 30 30 3 3 3 6 6 6 19 19 19 3 3 3 5 5 5 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 3 3 3 31 31 31 32 32 32 1 1 2 2 12 12 15 15 12 12 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 11 11 11 12 12 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 10 33 34 2 13 5 6 19 5 6 19 11 31 32 11 31 32 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 9 26 27 9 26 27 9 26 27 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.16599999999988 AuxInfo=1/0/N:18,9,16,17,7,8,14,15,5,6,10,11,13,4,12,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,13.3,15.3,17.1/rA:39OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s1s10;s1s2;s12;s13;s13;s14;s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.259679 0.000000 3.714656 4.292746 0.000000 4.866511 5.454610 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13.036039 4.195960 3.838214 4.358942 4.367118 3.849257 2.537879 2.503533 2.498944 2.537690 0.000000 8.131807 8.139695 4.590133 3.416620 2.829722 2.842050 2.179494 2.180828 1.109915 5.668397 6.977148 8.567050 9.835492 10.583076 10.481673 11.839650 11.750016 12.379568 4.060411 2.648313 3.835016 3.854665 2.670520 2.506135 3.092386 3.092513 2.503862 1.781002 0.000000 4.115253 4.219448 1.030705 2.090095 2.852663 2.665723 4.250339 4.123803 4.561083 2.090245 2.761163 4.613557 6.060513 6.946458 6.790131 8.305837 8.176239 8.849716 2.970808 2.671520 3.231792 2.936656 2.464147 4.971819 4.784895 4.674830 4.780739 5.659877 4.514548 0.000000 2.747330 4.116449 2.103784 2.643926 3.251378 4.068967 4.457005 5.089630 5.427124 1.106117 2.169539 3.701078 4.713110 5.895978 4.912544 7.008275 6.205791 7.142265 2.393538 3.889974 2.802070 4.236126 4.615890 5.151528 4.348447 5.027504 6.070133 6.325941 5.897367 2.977806 0.000000 2.679502 2.871926 2.188071 2.997477 3.038272 4.381605 4.514323 5.510487 5.532370 1.113835 2.170811 2.949513 4.152911 5.032390 4.845971 6.286963 6.139279 6.762344 3.359912 3.187993 2.481317 4.803299 4.521914 4.956898 4.787243 5.778836 6.450015 6.529477 5.690325 2.474810 1.788757 0.000000 2.123511 2.414800 2.706133 4.176771 4.913742 5.043753 6.420698 6.520975 7.013098 2.191039 1.105209 2.570640 4.017122 4.982038 4.767611 6.322299 6.155132 6.820958 4.598020 4.864015 4.770094 4.984591 4.996984 7.063235 6.741786 6.848687 7.214089 8.089336 7.054642 2.589794 3.095241 2.559739 0.000000 2.069780 3.749037 2.750163 4.017930 5.093878 4.911395 6.425764 6.285513 7.017256 2.190418 1.100028 3.290297 4.441540 5.713061 4.656050 6.883305 6.036824 7.021641 4.006414 5.412427 4.945246 4.603661 5.233066 7.230254 6.464474 6.327363 7.013492 8.006736 7.321671 3.207447 2.480106 3.092087 1.811771 0.000000 4.040496 2.544207 6.811777 7.921298 7.811789 9.174764 9.232132 10.412314 10.325664 5.613238 5.050824 2.666632 2.168013 1.095041 3.439899 2.189834 3.923993 3.448939 8.253029 7.640398 7.081854 9.460993 9.068203 9.369346 9.534030 10.732180 11.284151 11.314509 10.281468 6.706623 6.107010 4.957562 4.876990 5.928115 0.000000 2.406639 4.018800 5.928573 6.912420 7.356203 8.250061 8.607733 9.389519 9.713496 4.546732 3.807351 2.762850 2.173270 3.442680 1.093374 3.926550 2.185309 3.446962 6.663802 7.768078 6.618161 8.209046 8.643013 9.090638 8.437414 9.272650 10.327832 10.601388 10.107425 6.430255 4.320517 4.629948 4.495481 3.991351 4.331555 0.000000 5.826113 4.959118 9.029315 10.059404 9.900847 11.415816 11.221757 12.581820 12.450350 7.692570 7.117449 4.669356 3.443273 2.174652 3.928619 1.095337 3.444890 2.181021 10.225336 9.854755 9.035738 11.685629 11.419126 11.289865 11.382113 12.784055 13.517549 13.377371 12.499124 9.064195 7.942843 7.074311 7.138536 7.850693 2.527196 5.021884 0.000000 4.827131 5.851778 8.373447 9.275877 9.537922 10.676859 10.705989 11.739272 11.939225 6.942812 6.285685 4.719194 3.441678 3.924638 2.174818 3.444463 1.095424 2.180010 8.979847 9.948352 8.669878 10.685982 11.076170 11.053281 10.471195 11.574311 12.720024 12.771332 12.349482 8.853915 6.655636 6.841547 6.875531 6.499978 5.019408 2.519568 4.349348 0.000000 6.111397 6.198997 9.656409 10.615244 10.623733 12.043575 11.851813 13.145278 13.145029 8.210250 7.586183 5.415567 3.923995 3.439397 3.441746 2.180782 2.180518 1.095894 10.519344 10.829824 9.697086 12.194175 12.265637 12.021421 11.779809 13.138273 14.132869 14.010812 13.396036 9.936420 8.152832 7.814482 7.912057 8.066064 4.357359 4.353465 2.511821 2.510220 0.000000 1.2116459 0.1184716 0.1165505 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= 211 211 211 211 211 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 57057 LenC2= 9276 LenP2D= 29312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.05D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 211 211 211 211 211 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -787.977457205454 -788.105891017675 -0.128433812221 -788.226676585496 -0.120785567821 -787.320352068840 0.906324516656 -788.249340832644 -0.928988763804 -788.347149592994 -0.097808760350 -788.349056990249 -0.001907397255 -788.349352404441 -0.000295414192 -788.349425897922 -0.000073493481 -788.349436343400 -0.000010445478 -788.349528923526 -0.000092580126 -788.349529081469 -0.000000157943 -788.349529141126 -0.000000059657 -788.349529266684 -0.000000125558 -788.349529294610 -0.000000027926 -788.349529295112 -0.000000000502 -788.349529295137 -0.000000000024 -788.349529295132 0.000000000004 -788.349529295 18 7.849511494455e+02 -4.316104923245e+03 1.502999948648e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 402653184 MDV= 96116160 LenX= 96116160 LenY= 96066435 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.00998613e-02 -4.22471163e-01 4.05155011e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012033252 -0.018052126 -0.001476506 -0.017783514 0.068003349 0.004545220 0.004874318 -0.011357559 0.014276429 0.001836564 0.006002470 -0.011974521 0.003855473 -0.003881837 0.002951524 0.001961112 -0.008551067 -0.000801509 -0.002984953 0.003684222 0.008366436 -0.008224464 -0.000739035 -0.004405815 -0.006329298 -0.001536162 0.003050826 -0.003998682 0.002584763 -0.007105668 -0.000752860 -0.007823319 0.000110586 0.018130456 -0.050434975 -0.001624773 -0.005563349 0.007138673 -0.001447075 -0.001839818 0.009710639 0.001322760 -0.005047472 -0.010531401 -0.005096897 0.005188897 0.007648194 0.004567792 0.001707127 -0.009214917 -0.001204705 0.010586577 -0.003256724 0.005101498 -0.000834885 0.006428584 -0.003078076 -0.001207393 0.001813509 -0.003648090 0.002236847 -0.000667758 0.001009127 0.001900470 -0.000004083 0.001197130 0.000460584 0.003938711 0.001432738 -0.000374504 0.000496230 0.001412660 0.000443795 -0.002056266 -0.000589862 0.001429213 -0.001085255 0.001279517 -0.001323976 -0.000210101 -0.000615293 -0.001233675 -0.000545825 0.000869574 0.000950016 0.001806043 -0.001161463 -0.002888265 0.003950069 -0.002800086 -0.002294572 0.001243749 -0.005581030 0.000601024 -0.000976431 -0.001429550 -0.003155059 0.002151796 -0.000649466 -0.007916699 0.005074870 0.000356912 -0.001559321 0.000724372 -0.000669129 -0.000232895 0.000994821 0.000058744 0.002572692 0.002735581 0.002027553 0.001327249 -0.004095791 -0.000208513 0.003449989 -0.001110014 0.001631003 0.068003349 0.009417448 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -788.359630978709 -788.359650255334 -0.000019276625 -788.359648733254 0.000001522080 -788.359650458777 -0.000001725524 -788.359650489694 -0.000000030917 -788.359650496319 -0.000000006625 -788.359650496749 -0.000000000430 -788.359650496765 -0.000000000015 -788.359650496783 -0.000000000018 -788.359650497 9 7.842997091948e+02 -4.287064259093e+03 1.488840474445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 402653184 MDV= 96116160 LenX= 96116160 LenY= 96066435 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802110 -18.755701 -13.978433 -10.026093 -9.947763 -9.927978 -9.921587 -9.920766 -9.919809 -9.916866 -9.916248 -9.916201 -9.915870 -9.888496 -9.888109 -9.886941 -9.885742 -9.884845 -1.002132 -0.924992 -0.823014 -0.787667 -0.740113 -0.707206 -0.685112 -0.679162 -0.663307 -0.640746 -0.589729 -0.561114 -0.550440 -0.540342 -0.533277 -0.504627 -0.495177 -0.478945 -0.443223 -0.436299 -0.425901 -0.413571 -0.404319 -0.396882 -0.395037 -0.386811 -0.384331 -0.383625 -0.382056 -0.369793 -0.351020 -0.350148 -0.330114 -0.327501 -0.325667 -0.320348 -0.314851 -0.309621 -0.295397 -0.294748 -0.290223 -0.273414 -0.265521 -0.259950 -0.251099 -0.236488 -0.235628 -0.226996 -0.167247 -0.085361 -0.045956 0.003795 0.045358 0.077877 0.090709 0.098232 0.103043 0.103829 0.104715 0.106865 0.114239 0.116184 0.125453 0.133103 0.137982 0.145745 0.146874 0.150297 0.156622 0.157594 0.168503 0.174819 0.178953 0.184961 0.190497 0.192319 0.197848 0.201708 0.203161 0.207698 0.212724 0.215458 0.219420 0.225457 0.231030 0.236029 0.243882 0.254549 0.262935 0.266583 0.274143 0.284810 0.289914 0.295198 0.299618 0.304973 0.309964 0.317980 0.326177 0.328835 0.338011 0.340042 0.351595 0.352420 0.365145 0.368128 0.369637 0.375658 0.379138 0.381948 0.385258 0.391531 0.404817 0.407405 0.410696 0.426272 0.429812 0.438537 0.452226 0.461491 0.464610 0.469617 0.477494 0.484916 0.496624 0.499246 0.518468 0.525900 0.533265 0.541421 0.586285 0.604543 0.618728 0.625271 0.656792 0.673642 0.693400 0.702429 0.715952 0.725945 0.745631 0.764300 0.783338 0.799132 0.834682 0.851777 0.862713 0.873959 0.899513 0.907220 0.917217 0.934491 0.947065 0.955711 0.961623 0.967523 0.976135 1.001501 1.009666 1.038755 1.040641 1.054300 1.059286 1.092435 1.112316 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0.20717 1.17441 0.81415 0.75577 0.51898 0.87732 0.93673 0.79169 0.04060 0.13234 0.17575 1.17445 0.81416 0.75975 0.52499 0.89389 0.91290 0.78562 0.16695 -0.02133 0.21131 0.51743 0.27863 0.51199 0.30610 0.51653 0.27241 0.51324 0.26540 0.51254 0.30890 0.51461 0.28677 0.51299 0.29761 0.51333 0.29434 0.51509 0.28645 0.51515 0.28592 0.51327 0.29822 0.50533 0.25297 0.51512 0.26775 0.51370 0.26186 0.50971 0.26778 0.51416 0.24605 0.51050 0.21958 0.51193 0.21664 0.51533 0.25166 0.51542 0.25357 0.51543 0.25255 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 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.283691 -0.259185 -0.314230 -0.065477 -0.404835 -0.439775 -0.393048 -0.391244 -0.385493 -0.372536 -0.305118 0.190298 0.219447 -0.342835 -0.338453 -0.219443 -0.217735 -0.222689 0.203935 0.181907 0.211055 0.221363 0.178558 0.198622 0.189404 0.192332 0.198463 0.198936 0.188509 0.241702 0.217134 0.224445 0.222509 0.239782 0.269919 0.271428 0.233015 0.231010 0.232013 0.00000 -7.73627268e-02 -4.90658003e-01 4.66322778e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1966 -1.2471 1.1853 1.7317 -90.8904 -106.5938 -109.6463 -4.0850 6.0857 -0.2284 11.4864 -4.2170 -7.2694 -4.0850 6.0857 -0.2284 146.3207 15.9895 -13.8095 35.1511 5.5121 49.8648 30.6144 15.2036 2.9496 8.2538 -10491.1869 -562.4751 -893.6833 -112.3196 -101.4197 -103.8904 -12.3985 -485.8691 -16.2302 -1841.9374 -1984.2908 -238.1338 -16.3616 -115.4494 -24.5043 0 -788.3596505 3.911E-9 2.778E-5 8.539874,-3.1352204,-5.4046536,-3.0370724,4.524566,-0.1698134 C01 [X(C15H21N1O2)] -0.0773627 -0.490658 0.4663228 @ -0.000115830 -0.000088879 -0.000030569 0.000037030 -0.000054564 -0.000000141 0.000046439 -0.000020818 0.000045241 0.000020513 0.000006308 -0.000011399 0.000013278 -0.000006481 0.000024522 -0.000028336 -0.000023171 0.000003330 -0.000006352 0.000024464 0.000017973 -0.000006710 0.000017277 0.000005972 -0.000001756 0.000000063 0.000003071 -0.000031468 -0.000003346 -0.000026897 0.000099690 -0.000028169 -0.000009974 -0.000020780 0.000163140 0.000028551 0.000056613 -0.000049574 0.000004470 -0.000012242 -0.000001940 -0.000037212 -0.000010492 0.000017889 0.000005576 0.000004855 -0.000005589 -0.000009928 -0.000004456 0.000017642 0.000000096 0.000000041 -0.000003545 -0.000009430 -0.000006986 0.000001002 0.000015005 0.000000277 0.000014141 -0.000013688 0.000001142 0.000007988 0.000001084 0.000000232 -0.000008191 0.000011365 -0.000000792 0.000002973 0.000004679 0.000003133 0.000017605 0.000000882 0.000002056 0.000010554 0.000007761 0.000002824 0.000004124 0.000018510 0.000000260 0.000002856 0.000012157 -0.000000306 0.000009501 0.000007938 0.000006817 0.000006788 -0.000002688 0.000000377 -0.000000013 -0.000015617 -0.000011474 0.000002772 0.000013546 -0.000002343 0.000007282 0.000016746 -0.000011080 -0.000020756 -0.000017358 -0.000029488 -0.000000540 -0.000021600 0.000008063 -0.000002439 -0.000013769 -0.000002654 -0.000010639 -0.000001350 0.000002888 0.000001838 -0.000020280 -0.000004256 -0.000005434 0.000002501 0.000001270 -0.000002119 -0.000009075 226.16599999999988 AuxInfo=1/0/N:18,9,16,17,7,8,14,15,5,6,10,11,13,4,12,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,13.3,15.3,17.1/rA:39OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s1s10;s1s2;s12;s13;s13;s14;s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000278553 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:18,9,16,17,7,8,14,15,5,6,10,11,13,4,12,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,13.3,15.3,17.1/rA:39OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s1s10;s1s2;s12;s13;s13;s14;s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23424.inp" -scrdir="/scratch/" chk=000278553-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278553 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000453 0.000087 0.083708 0.027697 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.885274e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1225.5644165876 222 516 222 67 67 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 39 39 39 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 0 226.16599999999988 AuxInfo=1/0/N:18,9,16,17,7,8,14,15,5,6,10,11,13,4,12,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,13.3,15.3,17.1/rA:39OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s1s10;s1s2;s12;s13;s13;s14;s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335562 0.000000 3.771133 4.389742 0.000000 4.979666 5.626717 1.486030 0.000000 5.534803 5.759747 2.556640 1.556519 0.000000 6.212156 6.764237 2.473896 1.546302 2.546592 0.000000 6.952717 7.277148 3.913249 2.569699 1.548368 2.984744 0.000000 7.507018 8.096028 3.859600 2.563627 2.979012 1.548069 2.550356 0.000000 7.880976 8.186433 4.385913 3.005569 2.553184 2.560225 1.546961 1.547419 0.000000 2.486473 3.364751 1.476791 2.520170 3.121694 3.843691 4.550718 5.075897 5.398183 0.000000 1.490981 2.760003 2.450430 3.806265 4.601955 4.873109 6.046719 6.258020 6.767654 1.538711 0.000000 1.399761 1.257567 4.509753 5.720906 5.986449 6.972612 7.456281 8.271586 8.453055 3.237164 2.456738 0.000000 2.398620 2.441965 5.870619 6.983362 7.151925 8.317519 8.546087 9.546720 9.665244 4.495453 3.776992 1.492314 0.000000 3.702222 2.888435 6.896603 7.990745 7.971801 9.314720 9.363385 10.533244 10.514090 5.575300 4.947760 2.495569 1.419384 0.000000 2.773296 3.714001 6.410633 7.434342 7.716212 8.804076 9.014105 9.966836 10.171943 4.987157 4.263046 2.548058 1.419299 2.457597 0.000000 4.849095 4.297423 8.193756 9.234178 9.174886 10.605437 10.504974 11.778807 11.726843 6.818877 6.203786 3.797812 2.450545 1.409808 2.833283 0.000000 4.184246 4.889137 7.790433 8.758715 8.954739 10.161463 10.196194 11.276941 11.422462 6.348308 5.673956 3.831809 2.448816 2.829217 1.410972 2.452308 0.000000 5.042524 5.124498 8.586711 9.577860 9.619242 10.989189 10.887409 12.120059 12.146033 7.150413 6.508738 4.319738 2.828102 2.447001 2.449879 1.415690 1.415446 0.000000 5.010688 6.062530 2.096651 1.111464 2.173092 2.164770 2.807792 2.806670 3.373779 2.730609 3.981914 5.928699 7.062847 8.177738 7.303310 9.336046 8.582676 9.517745 0.000000 5.777264 5.574116 2.792731 2.179570 1.111301 2.812324 2.184966 3.378098 2.825329 3.454913 4.797865 6.030754 7.268704 7.950730 8.014813 9.210261 9.266078 9.807429 3.085022 0.000000 5.002250 5.242979 2.817053 2.199108 1.107654 3.510297 2.191633 3.988849 3.514285 2.813966 4.336716 5.366922 6.393272 7.180530 6.919549 8.313590 8.090204 8.722874 2.511257 1.783492 0.000000 6.200083 6.988177 2.673578 2.173649 3.501223 1.105911 3.987528 2.201173 3.524511 4.049085 4.802091 7.103585 8.453556 9.539323 8.850729 10.825899 10.226236 11.136917 2.483404 3.815035 4.345202 0.000000 6.446724 6.635267 2.714918 2.175684 2.820303 1.111990 3.396375 2.182087 2.839971 4.137767 5.064546 7.037662 8.450193 9.334466 9.096398 10.676423 10.469988 11.192548 3.081602 2.629354 3.828159 1.782792 0.000000 7.514658 7.607253 4.736671 3.529134 2.191755 3.992723 1.107339 3.514320 2.194204 5.212321 6.730578 7.855544 8.867923 9.554817 9.395663 10.649827 10.508224 11.091367 3.816581 2.515460 2.524590 5.038074 4.227417 0.000000 7.008666 7.643908 4.226428 2.843308 2.182455 3.392024 1.110297 2.828037 2.179850 4.706295 6.198713 7.643729 8.633681 9.540670 8.930218 10.609033 10.065418 10.850373 2.626844 3.098494 2.509670 4.215572 4.074520 1.778726 0.000000 7.588425 8.464817 4.182294 2.845109 3.397141 2.180179 2.831472 1.109904 2.179596 5.243371 6.421171 8.479500 9.671169 10.742845 9.936116 11.927781 11.208951 12.142164 2.634086 4.067418 4.231751 2.508937 3.094390 3.840875 2.656576 0.000000 8.374161 8.905878 4.656926 3.518822 3.982101 2.187783 3.513361 1.107189 2.193565 5.981391 7.049707 9.141641 10.465752 11.446095 10.915723 12.723010 12.249827 13.093830 3.814792 4.199801 5.034478 2.541844 2.500272 4.360593 3.839778 1.778771 0.000000 8.870216 9.233587 5.437214 4.009688 3.515830 3.519735 2.192937 2.191760 1.107326 6.401428 7.795220 9.464146 10.629768 11.479958 11.081418 12.656043 12.297218 13.036039 4.195961 3.838215 4.358942 4.367119 3.849258 2.537879 2.503534 2.498944 2.537690 0.000000 8.131806 8.139695 4.590133 3.416620 2.829722 2.842050 2.179495 2.180828 1.109916 5.668397 6.977149 8.567050 9.835493 10.583076 10.481674 11.839650 11.750017 12.379569 4.060412 2.648313 3.835017 3.854665 2.670520 2.506135 3.092387 3.092513 2.503862 1.781002 0.000000 4.115253 4.219448 1.030705 2.090095 2.852663 2.665723 4.250339 4.123803 4.561083 2.090246 2.761164 4.613557 6.060513 6.946459 6.790131 8.305837 8.176239 8.849717 2.970808 2.671519 3.231792 2.936657 2.464146 4.971819 4.784895 4.674830 4.780739 5.659877 4.514548 0.000000 2.747330 4.116449 2.103784 2.643926 3.251378 4.068967 4.457004 5.089629 5.427124 1.106117 2.169539 3.701078 4.713110 5.895979 4.912544 7.008275 6.205792 7.142266 2.393537 3.889974 2.802069 4.236125 4.615890 5.151528 4.348447 5.027503 6.070133 6.325941 5.897367 2.977806 0.000000 2.679501 2.871926 2.188071 2.997477 3.038273 4.381605 4.514323 5.510487 5.532371 1.113834 2.170811 2.949512 4.152911 5.032390 4.845971 6.286964 6.139279 6.762345 3.359912 3.187993 2.481317 4.803299 4.521914 4.956898 4.787244 5.778835 6.450015 6.529477 5.690325 2.474810 1.788757 0.000000 2.123511 2.414800 2.706133 4.176771 4.913742 5.043753 6.420697 6.520975 7.013098 2.191039 1.105209 2.570640 4.017122 4.982040 4.767611 6.322299 6.155133 6.820959 4.598020 4.864014 4.770094 4.984591 4.996983 7.063235 6.741787 6.848687 7.214088 8.089336 7.054642 2.589794 3.095241 2.559740 0.000000 2.069780 3.749037 2.750164 4.017931 5.093879 4.911395 6.425764 6.285514 7.017257 2.190419 1.100029 3.290297 4.441540 5.713062 4.656050 6.883305 6.036824 7.021641 4.006413 5.412427 4.945246 4.603661 5.233066 7.230254 6.464475 6.327363 7.013492 8.006736 7.321672 3.207448 2.480107 3.092087 1.811772 0.000000 4.040497 2.544207 6.811778 7.921299 7.811790 9.174765 9.232133 10.412314 10.325665 5.613238 5.050823 2.666632 2.168013 1.095041 3.439899 2.189834 3.923993 3.448940 8.253029 7.640398 7.081854 9.460993 9.068203 9.369346 9.534031 10.732181 11.284151 11.314510 10.281469 6.706623 6.107010 4.957562 4.876991 5.928115 0.000000 2.406639 4.018800 5.928573 6.912420 7.356203 8.250061 8.607732 9.389519 9.713496 4.546732 3.807351 2.762850 2.173271 3.442680 1.093375 3.926550 2.185309 3.446962 6.663801 7.768077 6.618161 8.209046 8.643012 9.090638 8.437414 9.272649 10.327831 10.601388 10.107425 6.430255 4.320517 4.629948 4.495482 3.991351 4.331555 0.000000 5.826114 4.959118 9.029315 10.059404 9.900848 11.415816 11.221757 12.581820 12.450350 7.692569 7.117449 4.669356 3.443273 2.174652 3.928619 1.095337 3.444891 2.181022 10.225336 9.854755 9.035737 11.685629 11.419126 11.289865 11.382114 12.784055 13.517549 13.377372 12.499125 9.064195 7.942843 7.074311 7.138537 7.850693 2.527196 5.021884 0.000000 4.827131 5.851778 8.373447 9.275877 9.537922 10.676859 10.705988 11.739272 11.939224 6.942812 6.285684 4.719194 3.441679 3.924638 2.174818 3.444463 1.095424 2.180010 8.979846 9.948352 8.669877 10.685982 11.076170 11.053280 10.471195 11.574310 12.720023 12.771332 12.349482 8.853915 6.655636 6.841547 6.875531 6.499978 5.019408 2.519568 4.349349 0.000000 6.111398 6.198998 9.656410 10.615245 10.623733 12.043575 11.851813 13.145278 13.145030 8.210250 7.586183 5.415568 3.923996 3.439396 3.441746 2.180783 2.180518 1.095895 10.519344 10.829823 9.697086 12.194175 12.265637 12.021421 11.779810 13.138274 14.132869 14.010812 13.396036 9.936421 8.152833 7.814483 7.912058 8.066064 4.357359 4.353466 2.511822 2.510220 0.000000 C15H21NO2 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 0 226.16599999999988 AuxInfo=1/0/N:18,9,16,17,7,8,14,15,5,6,10,11,13,4,12,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,13.3,15.3,17.1/rA:39OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s1s10;s1s2;s12;s13;s13;s14;s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2116459 0.1184716 0.1165505 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= 57057 LenC2= 9276 LenP2D= 29312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.05D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 210 210 210 210 210 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -787.995563486865 -788.114001280032 -0.118437793167 -788.178579347680 -0.064578067648 -787.566223004259 0.612356343421 -788.304449961429 -0.738226957169 -788.338901421926 -0.034451460497 -788.358752548536 -0.019851126610 -788.359347585180 -0.000595036644 -788.359422893594 -0.000075308414 -788.359437745311 -0.000014851717 -788.359469673593 -0.000031928282 -788.359469945293 -0.000000271701 -788.359469902940 0.000000042353 -788.359470018524 -0.000000115584 -788.359470041519 -0.000000022995 -788.359470041982 -0.000000000463 -788.359470042037 -0.000000000055 -788.359470042065 -0.000000000028 -788.359470042 18 7.843006573983e+02 -4.287065519208e+03 1.488840975180e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082069. IVT= 169516 IEndB= 169516 NGot= 402653184 MDV= 96115788 LenX= 96115788 LenY= 96066063 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= 24753 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311924054. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 3.06D+02 1.08D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 7.57D+01 1.94D+00. 117 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 2.72D-01 7.08D-02. 117 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 4.55D-05 6.11D-04. 63 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 9.27D-09 9.32D-06. 4 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 5.53D-13 6.91D-08. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 3.20D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 537 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.743 -25.736 130.506 6.828 6.358 156.219 338.339 -58.819 209.999 21.501 21.316 333.446 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2259.700S 2018-03-25T09:56:02.000+02:00 -18.80211 -18.75570 -13.97843 -10.02608 -9.94776 -9.92796 -9.92157 -9.92076 -9.91980 -9.91686 -9.91624 -9.91619 -9.91586 -9.88848 -9.88810 -9.88693 -9.88573 -9.88483 -1.00213 -0.92499 -0.82301 -0.78765 -0.74009 -0.70720 -0.68511 -0.67916 -0.66331 -0.64075 -0.58973 -0.56111 -0.55044 -0.54034 -0.53328 -0.50462 -0.49517 -0.47894 -0.44321 -0.43629 -0.42587 -0.41356 -0.40432 -0.39687 -0.39503 -0.38681 -0.38433 -0.38363 -0.38205 -0.36979 -0.35102 -0.35015 -0.33011 -0.32751 -0.32567 -0.32035 -0.31485 -0.30962 -0.29540 -0.29475 -0.29022 -0.27342 -0.26552 -0.25995 -0.25110 -0.23649 -0.23562 -0.22699 -0.16725 -0.08536 -0.04595 0.00380 0.04536 0.07788 0.09074 0.09825 0.10305 0.10383 0.10473 0.10687 0.11424 0.11619 0.12546 0.13312 0.13800 0.14575 0.14688 0.15030 0.15663 0.15760 0.16851 0.17482 0.17896 0.18496 0.19049 0.19232 0.19785 0.20172 0.20318 0.20772 0.21273 0.21546 0.21943 0.22547 0.23104 0.23604 0.24389 0.25456 0.26296 0.26661 0.27416 0.28482 0.28992 0.29521 0.29963 0.30500 0.30999 0.31799 0.32621 0.32885 0.33801 0.34006 0.35161 0.35245 0.36515 0.36814 0.36967 0.37566 0.37919 0.38200 0.38529 0.39156 0.40483 0.40743 0.41070 0.42630 0.42982 0.43859 0.45224 0.46150 0.46466 0.46963 0.47751 0.48492 0.49663 0.49925 0.51847 0.52591 0.53327 0.54144 0.58628 0.60456 0.61874 0.62532 0.65675 0.67366 0.69342 0.70244 0.71599 0.72599 0.74567 0.76428 0.78334 0.79915 0.83469 0.85180 0.86272 0.87399 0.89954 0.90723 0.91722 0.93449 0.94708 0.95573 0.96162 0.96753 0.97613 1.00151 1.00966 1.03874 1.04062 1.05433 1.05929 1.09244 1.11232 1.11477 1.11758 1.12244 1.15416 1.16133 1.16848 1.18411 1.19324 1.21164 1.22165 1.23833 1.27040 1.29015 1.32347 1.34730 1.40490 1.44872 1.47922 1.62427 1.70363 1.77067 22.27004 22.46579 22.47758 22.52089 22.54635 22.58222 22.59272 22.60463 22.62546 22.65680 22.66918 22.67238 22.67501 22.69086 22.76472 31.54759 41.52323 41.56118 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 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.283710 -0.259204 -0.314231 -0.065390 -0.404662 -0.439676 -0.392884 -0.391211 -0.385593 -0.372524 -0.305128 0.190323 0.219619 -0.342827 -0.338574 -0.219478 -0.217713 -0.222737 0.203895 0.181830 0.211026 0.221344 0.178481 0.198593 0.189311 0.192292 0.198465 0.198952 0.188480 0.241695 0.217142 0.224417 0.222498 0.239790 0.269902 0.271471 0.233010 0.230983 0.232024 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C C C C C C C C C C -0.283710 -0.259204 -0.072536 0.138504 -0.011806 -0.039852 -0.004979 -0.000454 0.001838 0.069035 0.157159 0.190323 0.219619 -0.072925 -0.067103 0.013532 0.013270 0.009287 0.00000 4.35431184e-02 4.06208589e-01 -5.45194347e-01 2.37742827e+02 -2.57362021e+01 1.30506470e+02 6.82807131e+00 6.35787163e+00 1.56219139e+02 -22.6171 -7.5847 -1.5985 0.0004 0.0005 0.0006 10.9303 19.4423 24.0727 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.4269 18.3674 24.0654 54.4662 70.7027 83.7280 119.0883 141.6688 161.1055 196.5742 219.7928 225.8826 281.8384 315.1633 322.7621 355.4448 403.1747 411.7375 428.8235 441.0716 449.6143 467.5122 502.3096 567.6997 613.6710 657.9856 664.7758 679.3769 701.3371 755.8162 778.3789 787.2534 795.1568 820.8878 841.3740 864.4571 877.0221 890.7695 911.9136 917.4492 954.3659 959.9635 990.4393 995.5161 1007.8908 1019.3465 1033.7459 1043.6410 1046.5693 1051.5049 1067.3701 1078.1728 1086.5459 1100.2398 1111.5426 1142.9484 1163.8889 1173.4366 1181.1446 1188.4468 1207.0156 1245.1879 1250.8485 1253.5964 1256.1387 1280.6274 1302.3394 1306.7196 1314.2928 1325.5752 1329.0300 1335.0314 1336.3476 1341.6450 1361.0597 1384.8915 1389.4253 1437.3585 1448.1045 1455.6451 1459.2858 1460.7047 1463.5041 1469.4892 1476.4012 1477.3635 1487.5373 1584.0860 1610.6833 1620.2232 2918.9357 2948.3747 2953.1910 2964.2478 2964.9603 2965.4830 2967.9710 3024.1389 3025.0344 3026.7896 3030.1889 3035.1835 3037.8705 3046.1620 3124.3121 3129.4795 3142.2991 3155.0738 3167.0890 3179.4977 3420.3126 3.6044 4.4290 4.0990 4.8638 4.0860 4.3219 2.3415 4.7301 3.8512 2.6932 1.8949 3.7770 4.1279 2.2345 3.1513 4.0357 2.8236 3.1556 3.1587 3.5373 2.3086 3.5285 3.0336 2.5282 6.4324 3.0427 1.8531 5.0737 1.5999 3.0186 1.6493 1.8717 2.1776 1.4486 2.0767 1.2449 1.7487 1.6116 6.2079 1.8697 1.4225 2.3252 6.2506 1.3868 1.3286 2.9221 2.3515 1.9568 1.6318 1.5964 2.0601 1.6826 1.8768 1.9594 2.4950 3.6877 2.1214 1.0570 1.1280 1.4968 1.2904 3.4103 1.2691 1.3131 1.3552 1.1865 1.1704 1.2774 1.3186 1.4038 1.2719 1.4192 1.4402 1.4858 1.4524 1.3887 10.1083 2.2360 1.1292 1.1578 1.1069 1.0937 1.0885 1.0842 1.0967 2.2678 1.0845 6.7518 6.1660 9.2754 1.0682 1.0745 1.0653 1.0644 1.0693 1.0631 1.0632 1.0952 1.0715 1.0969 1.0997 1.0821 1.0996 1.0997 1.1054 1.0855 1.0892 1.0940 1.0980 1.0974 1.0737 0.0002 0.0009 0.0014 0.0085 0.0120 0.0179 0.0196 0.0559 0.0589 0.0613 0.0539 0.1135 0.1932 0.1308 0.1934 0.3004 0.2704 0.3152 0.3422 0.4055 0.2750 0.4544 0.4510 0.4801 1.4272 0.7761 0.4825 1.3797 0.4637 1.0160 0.5887 0.6835 0.8112 0.5751 0.8662 0.5481 0.7925 0.7534 3.0416 0.9272 0.7634 1.2625 3.6127 0.8098 0.7952 1.7889 1.4805 1.2557 1.0530 1.0400 1.3828 1.1524 1.3054 1.3975 1.8163 2.8383 1.6932 0.8575 0.9272 1.2456 1.1077 3.1154 1.1699 1.2158 1.2599 1.1464 1.1696 1.2851 1.3420 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