Gaussian 09 GINC-KIMIK2030 CBGUSER 000290064 EM64L-G09RevD.01 12-Apr-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 210.1665999999999 0 1 AuxInfo=1/0/N:14,17,15,16,12,13,7,8,6,11,3,4,5,9,10,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,15.3,17.1/rA:36O1NCCCCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s3;s4s7;s2s5;s1s4s9;s5;s11;s11;s2;s12;s13;s15s16;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s2;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15142.inp" -scrdir="/scratch/" chk=000290064.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290064 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 14 15 15 16 16 17 10 9 14 28 5 6 7 18 6 8 10 19 9 11 20 21 22 8 23 24 25 26 10 27 12 13 15 29 16 30 31 32 33 17 34 17 35 36 1.2094 1.4825 1.4909 1.0276 1.5568 1.5461 1.5525 1.1077 1.5444 1.5475 1.5306 1.1068 1.5589 1.5149 1.1237 1.1001 1.1026 1.5489 1.1026 1.1003 1.1006 1.1033 1.5426 1.1296 1.4065 1.4025 1.3962 1.0885 1.3984 1.0904 1.1024 1.1038 1.1005 1.3989 1.0889 1.397 1.0893 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 14 5 5 5 6 6 7 6 6 6 8 8 10 3 3 3 9 9 11 3 3 3 4 4 21 3 3 3 8 8 23 4 4 4 7 7 25 2 2 2 5 5 10 1 1 4 5 5 12 11 11 15 11 11 16 2 2 2 31 31 32 12 12 17 13 13 17 15 15 16 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 14 28 28 6 7 18 7 18 18 8 10 19 10 19 19 9 11 20 11 20 20 4 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 5 10 27 10 27 27 4 9 9 12 13 13 15 29 29 16 30 30 31 32 33 32 33 33 17 34 34 17 35 35 16 36 36 112.7354 110.4359 109.0169 110.1471 111.1086 109.2684 102.7108 111.9293 111.5626 103.2092 105.5994 113.3799 111.3122 112.4848 110.4738 110.4803 109.7386 108.0436 115.5186 105.2168 107.4676 100.7047 113.8154 111.5252 113.6531 111.192 106.084 105.6307 110.2511 112.2584 110.7007 111.974 106.1048 105.4556 112.2267 110.0607 112.2218 110.8509 106.1036 109.9777 116.4782 106.4188 111.0252 106.8211 105.4827 121.9185 123.0968 114.9799 118.0549 122.9765 118.9604 120.4902 120.0271 119.4814 120.3955 120.6206 118.9835 108.1583 114.3578 110.0456 108.2679 107.2165 108.5476 120.2317 119.8463 119.9218 120.3607 119.6402 119.9991 119.5614 120.1809 120.2575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 14 14 14 28 28 28 9 9 9 28 28 28 6 6 6 7 7 7 18 18 18 5 5 5 7 7 7 18 18 18 5 5 5 6 6 6 18 18 18 8 8 8 10 10 10 19 19 19 6 6 6 10 10 10 19 19 19 6 6 8 8 19 19 3 3 3 11 11 11 20 20 20 3 3 9 9 20 20 3 3 3 23 23 23 24 24 24 2 2 5 5 27 27 5 5 13 13 5 5 12 12 11 11 29 29 11 11 30 30 12 12 34 34 13 13 35 35 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 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 9 9 9 9 9 9 14 14 14 14 14 14 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 10 27 5 10 27 31 32 33 31 32 33 9 11 20 9 11 20 9 11 20 4 21 22 4 21 22 4 21 22 8 23 24 8 23 24 8 23 24 3 21 22 3 21 22 3 21 22 7 25 26 7 25 26 7 25 26 1 9 1 9 1 9 2 10 27 2 10 27 2 10 27 12 13 12 13 12 13 4 25 26 4 25 26 4 25 26 1 4 1 4 1 4 15 29 15 29 16 30 16 30 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 36 170.0375 -62.549 54.6889 -67.743 59.6704 176.9083 -178.3646 60.931 -61.5405 58.6208 -62.0836 175.4449 -59.1019 69.4038 -173.7058 54.0307 -177.4636 -60.5732 177.5543 -53.94 62.9504 73.487 -48.5011 -168.4762 -44.9375 -166.9256 73.0993 -164.7355 73.2764 -46.6988 -89.4968 150.8685 32.803 28.2494 -91.3853 150.5492 148.3016 28.6668 -89.3986 44.8055 166.9076 -73.4748 -72.1395 49.9626 169.5802 166.7734 -71.1245 48.4931 -27.4635 -149.9338 92.1477 85.3706 -37.0998 -155.0183 -150.0311 87.4985 -30.42 -116.5533 62.675 132.1263 -48.6453 6.4045 -174.3671 172.3975 42.0088 -72.5088 47.1026 -83.2861 162.1963 -71.2274 158.3839 43.8663 90.6311 -88.3153 -143.6931 37.3605 -26.6201 154.4334 -0.5366 121.9369 -119.6235 118.8013 -118.7252 -0.2857 -123.0186 -0.5451 117.8945 6.3045 -172.9136 133.2011 -46.017 -111.4475 69.3343 -178.9327 1.4766 0.0572 -179.5335 178.9666 -1.2516 0.0292 179.8111 -0.0439 -179.863 179.549 -0.2701 -0.1297 179.8131 -179.9151 0.0277 -0.0561 -179.8813 179.7629 -0.0623 0.1426 179.9676 -179.8 0.025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 9301 LenP2D= 31279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.47D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00342 0.00407 0.00549 0.00630 0.00793 0.01073 0.01300 0.01616 0.01816 0.02039 0.02074 0.02104 0.02112 0.02116 0.02118 0.02120 0.02125 0.02291 0.02641 0.03044 0.03785 0.03883 0.04205 0.04525 0.04658 0.04757 0.04990 0.05164 0.05243 0.05513 0.05599 0.05928 0.06389 0.06483 0.06618 0.06706 0.06942 0.07115 0.07195 0.07384 0.07436 0.08334 0.09262 0.09949 0.12080 0.12414 0.13514 0.15395 0.15511 0.15939 0.15997 0.16000 0.16001 0.16005 0.16019 0.16181 0.18608 0.19487 0.21985 0.22001 0.23103 0.23610 0.23999 0.24759 0.25040 0.25276 0.25593 0.25966 0.27323 0.27470 0.27756 0.28145 0.29091 0.30617 0.31134 0.32400 0.32859 0.32988 0.33139 0.33327 0.33352 0.33399 0.33429 0.33454 0.33616 0.33636 0.33734 0.34320 0.34359 0.34912 0.34961 0.34996 0.35142 0.35658 0.41501 0.42027 0.42912 0.45284 0.45720 0.45981 0.48075 0.79278 RFO step: Lambda=-6.95631158D-07. 1 2 3 0.00176184 0.00000145 0.00000000 0.00000113 0.00000028 0.00000028 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.38404 2.76156 2.79122 1.93950 2.96938 2.92787 2.95200 2.08865 2.95513 2.95411 2.89035 2.08478 2.97493 2.89405 2.09362 2.08326 2.09105 2.96943 2.08813 2.08976 2.08818 2.08831 2.94159 2.09927 2.68351 2.68623 2.66764 2.07415 2.67199 2.07114 2.08745 2.10041 2.09222 2.67275 2.07116 2.66973 2.07106 2.07052 2.02809 1.96063 1.96832 1.93356 1.94541 1.88932 1.78648 1.95648 1.95235 1.77542 1.85194 1.98362 1.96783 1.97748 1.90240 1.92303 1.94519 1.87389 2.00488 1.84038 1.86801 1.76070 1.98445 1.93529 1.98504 1.91103 1.88530 1.83713 1.92082 1.94878 1.92862 1.96461 1.86488 1.84121 1.96218 1.89679 1.96897 1.92967 1.86495 1.95995 2.03669 1.86058 1.92500 1.83552 1.82852 2.14105 2.13631 2.00462 2.06478 2.15940 2.05836 2.11890 2.07814 2.08611 2.10918 2.10305 2.07093 1.90269 1.99597 1.90822 1.89064 1.87246 1.89000 2.09506 2.09235 2.09574 2.10292 2.08554 2.09472 2.08191 2.10033 2.10092 2.82707 -1.20919 0.82572 -1.15294 1.09400 3.12890 -3.08606 1.07817 -1.04408 0.89750 -1.22145 2.93949 -1.03906 1.20797 -3.03478 0.93803 -3.09812 -1.05769 3.09234 -0.94381 1.09661 1.25922 -0.87254 -3.00085 -0.81660 -2.94836 1.20651 -2.91143 1.24000 -0.88832 -1.56869 2.63612 0.56813 0.49877 -1.57961 2.63559 2.59647 0.51809 -1.54990 0.81867 2.95001 -1.22240 -1.24255 0.88879 2.99957 2.95036 -1.20148 0.90930 -0.50682 -2.65958 1.56286 1.46927 -0.68349 -2.74424 -2.64274 1.48769 -0.57306 -1.98216 1.10792 2.37219 -0.82092 0.16037 -3.03274 3.06168 0.75761 -1.20494 0.84756 -1.45651 2.86413 -1.20458 2.77453 0.81198 1.51883 -1.58342 -2.56161 0.61932 -0.52517 2.65577 0.00886 2.15730 -2.03872 2.08202 -2.05272 0.03444 -2.11771 0.03072 2.11789 -0.01167 -3.10191 2.25196 -0.83828 -2.06418 1.12877 -3.09590 0.05536 0.00866 -3.12327 3.09875 -0.05011 -0.00364 3.13069 -0.00638 -3.13884 3.12551 -0.00695 -0.00366 3.13627 -3.13813 0.00181 -0.00112 -3.13593 3.13132 -0.00349 0.00607 3.14088 -3.13386 0.00095 -0.00010 0.00001 -0.00006 0.00011 -0.00005 -0.00002 0.00003 0.00000 -0.00007 0.00002 0.00010 0.00002 -0.00018 -0.00007 -0.00007 0.00009 -0.00001 -0.00002 0.00001 0.00006 0.00004 0.00001 0.00006 -0.00003 -0.00001 -0.00001 -0.00002 0.00003 -0.00003 0.00004 0.00001 -0.00002 0.00003 0.00002 0.00002 0.00005 0.00001 0.00002 -0.00005 0.00000 0.00006 0.00005 -0.00004 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00013 -0.00003 -0.00013 0.00005 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00012 0.00001 0.00007 0.00007 0.00001 -0.00004 0.00008 0.00003 -0.00011 0.00007 -0.00012 0.00004 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00006 -0.00003 0.00000 0.00006 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 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0.00006 0.00002 0.00000 0.00005 0.00012 0.00010 0.00016 0.00028 0.00026 0.00032 -0.00028 -0.00043 -0.00068 -0.00030 -0.00045 -0.00070 0.00007 -0.00008 -0.00032 0.00034 0.00059 0.00061 0.00013 0.00038 0.00040 0.00013 0.00038 0.00040 0.00132 0.00133 0.00118 0.00120 0.00103 0.00105 0.00116 0.00119 0.00147 0.00111 0.00113 0.00141 0.00111 0.00114 0.00142 0.00005 -0.00062 -0.00031 -0.00097 -0.00029 -0.00096 -0.00034 -0.00042 -0.00066 -0.00043 -0.00052 -0.00076 -0.00041 -0.00050 -0.00074 -0.00129 -0.00131 -0.00183 -0.00185 -0.00190 -0.00192 -0.00036 -0.00050 0.00026 0.00012 0.00047 0.00001 -0.00019 -0.00066 -0.00014 -0.00008 0.00001 0.00006 0.00000 -0.00012 0.00046 0.00034 -0.00006 0.00024 -0.00012 0.00018 0.00013 -0.00017 0.00025 -0.00005 -0.00034 0.00022 -0.00018 0.00028 -0.00016 0.00001 0.00006 -0.00002 -0.00033 0.00006 0.00035 0.00007 -0.00060 -0.00010 -0.00023 0.00029 -0.00004 -0.00009 0.00002 0.00020 0.00013 0.00002 0.00022 -0.00011 -0.00003 -0.00001 -0.00006 0.00008 -0.00006 0.00008 0.00002 -0.00007 0.00008 0.00004 0.00005 0.00009 0.00002 0.00005 -0.00003 0.00049 0.00072 0.00038 -0.00049 -0.00016 -0.00001 0.00007 0.00021 0.00022 -0.00027 0.00002 0.00006 0.00022 -0.00025 -0.00030 0.00058 0.00005 -0.00050 0.00016 0.00003 -0.00003 -0.00010 0.00027 0.00009 -0.00013 -0.00008 -0.00002 -0.00019 0.00009 -0.00002 0.00004 0.00009 -0.00007 0.00007 0.00016 -0.00016 0.00012 -0.00009 -0.00062 0.00014 0.00068 0.00002 0.00011 -0.00027 0.00055 0.00033 -0.00087 0.00019 -0.00030 0.00014 -0.00007 0.00003 0.00005 -0.00004 -0.00006 0.00009 -0.00049 -0.00019 0.00000 0.00041 0.00012 0.00017 -0.00003 0.00001 0.00003 -0.00008 -0.00004 0.00012 0.00009 -0.00010 0.00001 0.00089 0.00044 0.00067 0.00244 0.00199 0.00222 0.00089 0.00086 0.00076 -0.00056 -0.00059 -0.00069 0.00020 -0.00025 0.00014 0.00013 -0.00032 0.00007 -0.00003 -0.00048 -0.00009 -0.00042 -0.00045 -0.00047 -0.00002 -0.00006 -0.00008 -0.00030 -0.00034 -0.00036 0.00006 0.00019 0.00015 0.00028 0.00041 0.00037 0.00046 0.00059 0.00055 -0.00020 -0.00030 -0.00044 -0.00026 -0.00035 -0.00050 0.00022 0.00012 -0.00002 0.00037 0.00057 0.00054 0.00020 0.00041 0.00038 0.00009 0.00029 0.00026 0.00129 0.00133 0.00115 0.00119 0.00102 0.00106 0.00062 0.00094 0.00118 0.00048 0.00081 0.00105 0.00062 0.00094 0.00118 -0.00085 -0.00170 -0.00117 -0.00202 -0.00125 -0.00209 -0.00045 -0.00051 -0.00066 -0.00070 -0.00075 -0.00090 -0.00057 -0.00063 -0.00078 -0.00093 -0.00098 -0.00168 -0.00173 -0.00167 -0.00172 -0.00033 -0.00051 0.00046 0.00028 0.00051 -0.00021 -0.00034 -0.00105 -0.00023 -0.00014 -0.00005 0.00004 0.00000 -0.00015 0.00070 0.00055 -0.00012 0.00028 -0.00022 0.00019 0.00024 -0.00017 0.00039 -0.00002 2.38370 2.76177 2.79104 1.93978 2.96923 2.92788 2.95206 2.08863 2.95479 2.95417 2.89070 2.08485 2.97433 2.89395 2.09339 2.08355 2.09101 2.96934 2.08815 2.08996 2.08831 2.08833 2.94181 2.09916 2.68348 2.68622 2.66758 2.07423 2.67193 2.07122 2.08747 2.10034 2.09230 2.67278 2.07121 2.66982 2.07108 2.07057 2.02806 1.96112 1.96905 1.93394 1.94492 1.88916 1.78647 1.95655 1.95256 1.77565 1.85167 1.98364 1.96789 1.97770 1.90214 1.92273 1.94577 1.87394 2.00438 1.84054 1.86804 1.76067 1.98435 1.93556 1.98512 1.91090 1.88522 1.83712 1.92063 1.94887 1.92860 1.96465 1.86497 1.84114 1.96225 1.89695 1.96881 1.92979 1.86485 1.95933 2.03683 1.86126 1.92502 1.83564 1.82825 2.14160 2.13664 2.00374 2.06497 2.15910 2.05850 2.11882 2.07817 2.08616 2.10914 2.10300 2.07102 1.90220 1.99578 1.90822 1.89104 1.87258 1.89017 2.09502 2.09236 2.09577 2.10284 2.08551 2.09483 2.08200 2.10023 2.10094 2.82795 -1.20875 0.82639 -1.15050 1.09599 3.13113 -3.08518 1.07902 -1.04332 0.89695 -1.22204 2.93880 -1.03886 1.20772 -3.03465 0.93816 -3.09844 -1.05762 3.09230 -0.94429 1.09652 1.25880 -0.87299 -3.00133 -0.81663 -2.94841 1.20643 -2.91173 1.23967 -0.88867 -1.56863 2.63631 0.56828 0.49905 -1.57920 2.63595 2.59693 0.51868 -1.54935 0.81846 2.94971 -1.22283 -1.24281 0.88844 2.99907 2.95058 -1.20136 0.90928 -0.50645 -2.65901 1.56340 1.46947 -0.68309 -2.74386 -2.64265 1.48798 -0.57280 -1.98087 1.10925 2.37334 -0.81973 0.16138 -3.03168 3.06230 0.75855 -1.20376 0.84805 -1.45570 2.86518 -1.20397 2.77547 0.81316 1.51798 -1.58512 -2.56278 0.61730 -0.52641 2.65367 0.00841 2.15679 -2.03938 2.08133 -2.05347 0.03354 -2.11829 0.03010 2.11711 -0.01261 -3.10289 2.25027 -0.84000 -2.06585 1.12705 -3.09623 0.05485 0.00912 -3.12299 3.09925 -0.05031 -0.00398 3.12964 -0.00661 -3.13897 3.12546 -0.00691 -0.00367 3.13612 -3.13743 0.00236 -0.00124 -3.13565 3.13111 -0.00330 0.00631 3.14071 -3.13347 0.00093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000036 0.008378 0.001762 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.046236e-06 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 1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 14 15 15 16 16 17 10 9 14 28 5 6 7 18 6 8 10 19 9 11 20 21 22 8 23 24 25 26 10 27 12 13 15 29 16 30 31 32 33 17 34 17 35 36 1.2616 1.4614 1.4771 1.0263 1.5713 1.5494 1.5621 1.1053 1.5638 1.5632 1.5295 1.1032 1.5743 1.5315 1.1079 1.1024 1.1065 1.5714 1.105 1.1059 1.105 1.1051 1.5566 1.1109 1.4201 1.4215 1.4117 1.0976 1.414 1.096 1.1046 1.1115 1.1072 1.4144 1.096 1.4128 1.096 1.0957 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 9 9 14 5 5 5 6 6 7 6 6 6 8 8 10 3 3 3 9 9 11 3 3 3 4 4 21 3 3 3 8 8 23 4 4 4 7 7 25 2 2 2 5 5 10 1 1 4 5 5 12 11 11 15 11 11 16 2 2 2 31 31 32 12 12 17 13 13 17 15 15 16 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 14 28 28 6 7 18 7 18 18 8 10 19 10 19 19 9 11 20 11 20 20 4 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 5 10 27 10 27 27 4 9 9 12 13 13 15 29 29 16 30 30 31 32 33 32 33 33 17 34 34 17 35 35 16 36 36 116.2007 112.3359 112.7766 110.7848 111.4639 108.2501 102.3578 112.098 111.8614 101.7242 106.1081 113.6533 112.7486 113.3013 108.9993 110.1816 111.4513 107.3659 114.871 105.4461 107.0289 100.8807 113.7005 110.8841 113.7343 109.4938 108.0198 105.26 110.0548 111.6569 110.5016 112.5641 106.8497 105.4936 112.4246 108.6781 112.8136 110.5622 106.8535 112.2971 116.694 106.6035 110.2943 105.1678 104.7665 122.6734 122.4018 114.856 118.3032 123.7246 117.9355 121.4039 119.0685 119.5253 120.8472 120.4962 118.6553 109.0161 114.3605 109.3327 108.3255 107.2838 108.2891 120.0378 119.8831 120.077 120.4886 119.4928 120.0185 119.2847 120.34 120.3741 -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 = 0.0001|-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|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 14 14 14 28 28 28 9 9 9 28 28 28 6 6 6 7 7 7 18 18 18 5 5 5 7 7 7 18 18 18 5 5 5 6 6 6 18 18 18 8 8 8 10 10 10 19 19 19 6 6 6 10 10 10 19 19 19 6 6 8 8 19 19 3 3 3 11 11 11 20 20 20 3 3 9 9 20 20 3 3 3 23 23 23 24 24 24 2 2 5 5 27 27 5 5 13 13 5 5 12 12 11 11 29 29 11 11 30 30 12 12 34 34 13 13 35 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 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 9 9 9 9 9 9 14 14 14 14 14 14 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 10 27 5 10 27 31 32 33 31 32 33 9 11 20 9 11 20 9 11 20 4 21 22 4 21 22 4 21 22 8 23 24 8 23 24 8 23 24 3 21 22 3 21 22 3 21 22 7 25 26 7 25 26 7 25 26 1 9 1 9 1 9 2 10 27 2 10 27 2 10 27 12 13 12 13 12 13 4 25 26 4 25 26 4 25 26 1 4 1 4 1 4 15 29 15 29 16 30 16 30 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 161.979 -69.2813 47.3103 -66.0584 62.6813 179.2729 -176.8185 61.7743 -59.8213 51.4232 -69.984 168.4204 -59.5339 69.2118 -173.8803 53.7452 -177.5092 -60.6012 177.1778 -54.0765 62.8314 72.1479 -49.9926 -171.9363 -46.7879 -168.9284 69.1279 -166.8125 71.047 -50.8967 -89.8792 151.0388 32.5515 28.5773 -90.5047 151.008 148.7666 29.6846 -88.8027 46.9061 169.023 -70.0381 -71.193 50.9239 171.8628 169.0432 -68.84 52.0989 -29.0385 -152.3826 89.5451 84.1827 -39.1613 -157.2336 -151.4178 85.2382 -32.8341 -113.5695 63.4789 135.9165 -47.035 9.1884 -173.7632 175.4213 43.4076 -69.038 48.5618 -83.4518 164.1025 -69.0175 158.9689 46.5232 87.0228 -90.7232 -146.7694 35.4846 -30.0898 152.1642 0.5079 123.6044 -116.8099 119.2912 -117.6123 1.9734 -121.3361 1.7604 121.3461 -0.6689 -177.7262 129.0275 -48.0298 -118.2688 64.6739 -177.3818 3.1718 0.4963 -178.9501 177.5452 -2.8708 -0.2086 179.3754 -0.3653 -179.8422 179.0787 -0.3982 -0.21 179.6952 -179.8015 0.1037 -0.0643 -179.6757 179.4116 -0.1998 0.3478 179.9592 -179.5569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 210.1665999999999 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1.774925 0.000000 3.114715 2.073011 2.826152 2.822799 2.151168 3.487355 2.638711 2.642597 1.110884 2.130406 3.498688 4.567829 4.168205 2.624100 5.860547 5.552686 6.279172 3.786415 3.765963 2.319463 4.032264 4.392540 3.724254 2.317637 2.352598 3.733465 0.000000 2.909028 1.026340 4.208295 4.251670 2.810091 4.487100 4.995287 5.024344 2.080604 2.851214 2.736613 3.812238 2.599181 2.099720 4.569737 3.612137 4.493119 4.922431 4.956439 3.250486 4.253822 5.593444 6.051212 4.919148 4.995903 6.079124 2.959639 0.000000 6.076770 4.440388 3.388787 5.496450 2.708276 4.529940 4.526028 5.723577 4.130625 5.197970 2.176190 1.097595 3.430337 5.846426 2.173618 3.909560 3.439220 2.930919 6.497859 2.359687 4.443122 5.192959 4.984176 4.442013 6.234908 6.560017 4.614341 4.401127 0.000000 2.598370 2.995651 3.594000 3.479065 2.847610 3.202295 4.815297 4.761112 2.812103 2.600674 2.191604 3.438095 1.096000 4.133748 3.917743 2.164893 3.435815 4.164770 3.958086 3.814382 2.474346 4.185387 5.685417 5.238420 5.189012 5.596110 3.909836 2.367210 4.349774 0.000000 4.046270 2.113088 5.954144 5.648036 4.610265 6.345467 6.229323 6.046971 3.421353 4.194903 4.971734 5.894251 4.995552 1.104630 6.704290 5.923049 6.722227 6.780817 6.256454 4.684670 6.350730 7.418915 7.323258 5.842090 5.568758 7.093931 3.629170 2.397042 6.230663 4.643105 0.000000 2.638767 2.184360 5.372807 4.403434 4.368178 5.417431 5.493983 4.903498 2.854614 2.995335 4.967587 6.183450 4.841462 1.111489 7.100652 5.962803 7.010746 6.367249 4.809283 4.753403 5.506943 6.418769 6.584740 5.326937 4.378861 5.848728 3.027261 2.589783 6.599021 4.165531 1.796575 0.000000 3.855114 2.119016 5.164026 4.809670 4.083110 5.689155 5.028411 4.800450 2.761800 3.614884 4.972209 5.958902 5.332343 1.107156 7.054433 6.529518 7.309405 6.068328 5.490987 4.042963 5.999921 6.668141 6.084541 4.513946 4.140430 5.812441 2.422991 2.990931 6.081003 4.961568 1.781213 1.798207 0.000000 7.371687 5.982332 5.373814 7.197980 4.710398 6.059485 6.756123 7.789051 5.974443 6.795108 3.457315 2.176171 3.918002 7.391866 1.096010 3.435469 2.180688 4.839616 8.034113 4.680628 5.549865 6.654064 7.173503 6.845153 8.387681 8.579360 6.719385 5.532929 2.498637 5.013726 7.543973 8.069271 7.888792 0.000000 4.900188 4.982525 5.493633 5.793211 4.775562 5.134641 6.939480 7.097874 5.132281 5.074733 3.452958 3.907966 2.173983 6.104949 3.435288 1.095956 2.178576 5.663407 6.153615 5.540613 4.139485 5.896080 7.665640 7.370742 7.625969 7.854917 6.236829 4.082654 5.005445 2.479097 6.273783 6.216994 7.039151 4.345449 0.000000 6.929945 6.204500 6.197173 7.326243 5.484676 6.308312 7.728008 8.350236 6.364626 6.760649 3.955291 3.442592 3.447683 7.507604 2.183226 2.182151 1.095673 5.944067 7.909010 5.886704 5.441426 6.952711 8.287202 8.026014 8.959141 9.121630 7.360238 5.419801 4.345550 4.337820 7.572444 7.927303 8.291042 2.517098 2.515067 0.000000 0.7001797 0.3827874 0.3215268 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= 205 206 206 206 207 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 9276 LenP2D= 31102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.15D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 205 205 205 205 205 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -711.672511726497 -711.737982343496 -0.065470616999 -711.930103563431 -0.192121219935 -711.939846002904 -0.009742439473 -711.985413814725 -0.045567811821 -711.986177382286 -0.000763567562 -711.986236744155 -0.000059361869 -711.986270207430 -0.000033463274 -711.986527746571 -0.000257539142 -711.986527861144 -0.000000114573 -711.986528538691 -0.000000677547 -711.986528709649 -0.000000170958 -711.986528782080 -0.000000072431 -711.986528783929 -0.000000001849 -711.986528784277 -0.000000000348 -711.986528784339 -0.000000000062 -711.986528784358 -0.000000000019 -711.986528784 17 7.089256498060e+02 -4.164157435639e+03 1.489204586208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.97758025e-01 -1.03423339e+00 -1.63213514e-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 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 0.001142425 0.067975418 0.038959564 -0.015246318 0.004099507 0.001878258 0.000158395 -0.006745614 -0.000077517 -0.004476527 0.002212390 0.004285696 -0.001202545 -0.007847823 -0.013667669 0.002114519 -0.006178849 0.002723285 0.000366273 -0.007624712 -0.003961268 -0.008339099 -0.000504815 -0.000498671 0.005415606 0.001676258 -0.011748365 -0.007516297 -0.058446680 -0.027663527 -0.006417330 0.001305089 -0.011069802 -0.000327023 -0.001785806 -0.001970187 -0.003860195 0.005098308 0.004721772 0.006194182 0.002378070 -0.003284638 0.007907405 -0.006802955 -0.003238341 0.000795504 0.005956101 0.008920933 0.008716558 0.000178011 0.004779334 0.000315803 0.002176815 -0.000524326 0.002775858 0.002919615 -0.001905579 -0.001552858 0.001423819 0.009280879 0.001292086 0.000663161 -0.000107791 -0.003346565 -0.002267109 -0.000767301 -0.000345285 -0.001799361 0.000849441 0.002317311 0.000543738 -0.003488849 -0.001610596 0.002652746 -0.001451569 -0.000452213 -0.000445375 0.001837403 0.007697817 0.000495598 0.008244972 0.003721975 -0.002231446 0.000901910 -0.001768960 -0.002328479 -0.004980798 -0.001780942 0.003005732 0.001020848 0.000946313 0.001506665 -0.001261425 -0.001451750 0.000456522 0.001657990 -0.001646174 -0.002026276 -0.002976304 0.003884431 -0.002594595 -0.001678018 0.000597446 0.002659722 0.003703987 0.004980774 0.000246612 0.002555670 0.067975418 0.010726470 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -711.996194367615 -711.996270000482 -0.000075632867 -711.996264122426 0.000005878056 -711.996271254189 -0.000007131764 -711.996320090352 -0.000048836162 -711.996320740005 -0.000000649653 -711.996320621216 0.000000118790 -711.996320852750 -0.000000231535 -711.996320886334 -0.000000033584 -711.996320886857 -0.000000000523 -711.996320887093 -0.000000000236 -711.996320887122 -0.000000000029 -711.996320887103 0.000000000019 -711.996320887 13 7.082804536992e+02 -4.136643934717e+03 1.475877225090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.753105 -13.973733 -9.978897 -9.935295 -9.915352 -9.915155 -9.911107 -9.910418 -9.906515 -9.905684 -9.905427 -9.905134 -9.903584 -9.902490 -9.901317 -9.901224 -9.900978 -0.947434 -0.820776 -0.786845 -0.773013 -0.709791 -0.674204 -0.666374 -0.660272 -0.647681 -0.592816 -0.575273 -0.545632 -0.536131 -0.525373 -0.502684 -0.480138 -0.458444 -0.447208 -0.432165 -0.413941 -0.413094 -0.399038 -0.391586 -0.386424 -0.379755 -0.371554 -0.368858 -0.353653 -0.346457 -0.334872 -0.332130 -0.325326 -0.320931 -0.312717 -0.306256 -0.304276 -0.299540 -0.296755 -0.283991 -0.278357 -0.274546 -0.225847 -0.217792 -0.201556 -0.158078 -0.064473 -0.038861 -0.035920 0.064692 0.071740 0.088044 0.093692 0.099102 0.104371 0.105874 0.107227 0.119154 0.122200 0.127732 0.134094 0.137480 0.139072 0.148633 0.159161 0.161890 0.163848 0.168182 0.175617 0.182430 0.188334 0.198621 0.200231 0.208449 0.211139 0.212448 0.225623 0.226804 0.238185 0.245193 0.247677 0.259799 0.264396 0.268656 0.275189 0.279458 0.289761 0.298672 0.303764 0.314236 0.320890 0.331441 0.335182 0.341144 0.353922 0.361735 0.363944 0.369667 0.385477 0.391859 0.393626 0.401413 0.404610 0.411866 0.415958 0.423682 0.430095 0.444496 0.448280 0.450820 0.456152 0.463537 0.473455 0.490051 0.495350 0.504668 0.519725 0.525701 0.533121 0.539859 0.546239 0.563080 0.583806 0.598860 0.605820 0.616511 0.630678 0.637706 0.662313 0.674861 0.695222 0.707128 0.750490 0.759422 0.783081 0.812725 0.845158 0.850031 0.871491 0.884532 0.913157 0.928016 0.935951 0.937738 0.949774 0.965492 0.981630 0.990898 1.030574 1.037210 1.057877 1.066671 1.088343 1.094387 1.106016 1.114182 1.125087 1.147788 1.165796 1.171606 1.188529 1.207490 1.214718 1.219176 1.243706 1.293746 1.315505 1.359195 1.387408 1.426197 1.465111 1.494641 1.538339 1.611921 1.757204 22.339673 22.454468 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0.63826 0.89119 0.88566 0.86815 0.16185 0.19624 0.11660 1.17434 0.81395 0.72458 0.62641 0.86712 0.83878 0.89559 0.12329 0.00056 0.17917 1.17473 0.81364 0.79405 0.38886 0.75610 0.84438 0.82224 0.14775 0.04982 0.08904 1.17441 0.81388 0.75373 0.41978 0.89188 0.82879 0.85481 -0.11259 -0.01344 -0.11414 1.17439 0.81402 0.75172 0.55758 0.90195 0.83332 0.87817 0.07687 0.22748 0.22671 1.17436 0.81397 0.74940 0.56330 0.91812 0.84197 0.86198 0.13421 0.23579 0.13798 1.17427 0.81439 0.73247 0.69659 0.91012 0.84455 0.92367 0.20556 0.14337 0.20565 1.17442 0.81413 0.75462 0.52989 0.91175 0.83089 0.86097 0.11159 0.17727 0.06815 1.17441 0.81410 0.75380 0.54050 0.89907 0.83165 0.87426 0.00964 0.17667 0.19643 1.17442 0.81416 0.75447 0.53877 0.91623 0.82463 0.86319 0.13269 0.12740 0.09602 0.51807 0.23460 0.51376 0.22575 0.51566 0.24464 0.51522 0.21247 0.51362 0.26247 0.51571 0.25273 0.51566 0.26870 0.51532 0.26275 0.51525 0.25233 0.51389 0.24033 0.50126 0.21294 0.51687 0.25160 0.51644 0.20474 0.51335 0.26657 0.51040 0.25661 0.51358 0.27684 0.51636 0.25927 0.51631 0.25468 0.51594 0.25502 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 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 -0.205443 -0.326667 -0.141730 -0.231699 -0.266383 -0.513691 -0.484466 -0.470590 -0.243771 0.119382 0.502891 -0.442210 -0.431074 -0.650654 -0.233671 -0.270534 -0.241984 0.247329 0.260495 0.239700 0.272314 0.223911 0.231553 0.215644 0.221926 0.232422 0.245772 0.285807 0.231531 0.278812 0.220084 0.232991 0.209580 0.224370 0.229016 0.229040 0.00000 -1.89428022e-01 -1.08747172e+00 -3.60646566e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4815 -2.7641 -0.9167 2.9516 -94.6129 -102.7180 -102.0249 3.6934 5.7536 -0.5530 5.1724 -2.9327 -2.2396 3.6934 5.7536 -0.5530 7.2676 6.5568 32.9939 4.9233 -17.7425 17.8014 -2.4445 1.2070 -7.7561 19.7211 -2773.0082 -1419.1619 -855.4128 38.0009 -138.3411 127.2928 50.7965 -165.5901 101.2655 -728.7479 -611.2199 -383.4991 34.1624 -65.0989 37.2630 0 -711.9963209 3.258E-9 5.63E-5 3.8455274,-2.1804196,-1.6651078,2.7459339,4.2776614,-0.4111268 C01 [X(C15H19N1O1)] -0.189428 -1.0874717 -0.3606466 @ 0.000017352 -0.000081561 -0.000075361 -0.000020830 0.000080861 0.000041790 -0.000007410 0.000032821 0.000067461 0.000011643 -0.000230143 -0.000082132 -0.000006857 0.000012493 -0.000083545 -0.000101217 0.000013848 -0.000065827 -0.000015054 0.000050499 -0.000007465 -0.000007798 -0.000052752 0.000016607 -0.000015299 -0.000172798 -0.000110358 0.000015458 0.000274355 0.000183213 -0.000001539 -0.000002718 -0.000019346 0.000036958 0.000047229 0.000032102 -0.000005273 -0.000001325 0.000019986 -0.000038058 0.000001921 -0.000013136 -0.000016439 -0.000000350 -0.000001446 -0.000036167 0.000038290 0.000006934 -0.000017380 -0.000009688 -0.000001240 0.000032684 0.000022955 0.000007729 -0.000001583 0.000037996 0.000016632 0.000000928 0.000014423 0.000071927 0.000073196 0.000025459 0.000053776 -0.000019514 0.000030606 0.000005097 0.000010443 -0.000014575 0.000038240 0.000012864 0.000006947 -0.000054759 -0.000011591 0.000010985 -0.000037380 -0.000009784 -0.000002210 -0.000005331 -0.000008469 -0.000054674 0.000058595 0.000117338 -0.000031365 0.000032748 -0.000002198 -0.000021142 -0.000014091 -0.000030670 0.000059782 -0.000034684 0.000038277 -0.000042430 -0.000026692 0.000001892 -0.000047646 -0.000013217 -0.000010186 -0.000032156 -0.000037217 0.000012532 -0.000006649 0.000010731 -0.000017736 0.000026852 0.000007583 0.000019491 0.000015861 0.000012075 210.1665999999999 AuxInfo=1/0/N:14,17,15,16,12,13,7,8,6,11,3,4,5,9,10,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,15.3,17.1/rA:36O1NCCCCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s3;s4s7;s2s5;s1s4s9;s5;s11;s11;s2;s12;s13;s15s16;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s2;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000290064 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:14,17,15,16,12,13,7,8,6,11,3,4,5,9,10,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,15.3,17.1/rA:36O1NCCCCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s3;s4s7;s2s5;s1s4s9;s5;s11;s11;s2;s12;s13;s15s16;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s2;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15744.inp" -scrdir="/scratch/" chk=000290064-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 000290064 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000418 0.000133 0.038464 0.010702 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.504487e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1240.4899263890 208 484 208 62 62 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 36 36 36 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 0 210.1665999999999 AuxInfo=1/0/N:14,17,15,16,12,13,7,8,6,11,3,4,5,9,10,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,15.3,17.1/rA:36O1NCCCCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s3;s4s7;s2s5;s1s4s9;s5;s11;s11;s2;s12;s13;s15s16;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s2;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.899140 0.000000 4.049990 3.887435 0.000000 2.452414 3.925361 2.400135 0.000000 3.607831 2.521819 1.571329 2.983883 0.000000 3.413782 4.349448 1.549359 1.563787 2.568548 0.000000 4.484473 4.387660 1.562131 2.495049 2.589535 2.424197 0.000000 3.651035 4.415638 2.490288 1.563248 3.306542 2.425419 1.571354 0.000000 2.473716 1.461353 2.579576 2.600768 1.574266 3.034690 2.995163 3.012034 0.000000 1.261578 2.569514 2.869480 1.529504 2.569298 2.472253 3.236872 2.575318 1.556623 0.000000 4.040229 2.993421 2.564095 3.902714 1.531467 3.138985 3.948669 4.612273 2.617570 3.347758 0.000000 5.458069 4.073027 3.352207 5.156503 2.534602 4.175313 4.711544 5.680002 3.848313 4.735646 1.420052 0.000000 3.578971 3.237039 3.458791 4.044194 2.604486 3.409250 4.857339 5.146053 3.095923 3.315373 1.421493 2.434855 0.000000 3.204908 1.477050 5.064329 4.612891 3.859744 5.410956 5.233624 4.959898 2.494645 3.209058 4.465791 5.534563 4.575472 0.000000 6.296847 5.066033 4.591244 6.230597 3.849693 5.158670 6.035585 6.932078 5.033943 5.767684 2.469493 1.411653 2.822036 6.494790 0.000000 4.756224 4.416302 4.670496 5.345847 3.894401 4.561253 6.151474 6.502295 4.481784 4.669209 2.465989 2.812059 1.413956 5.694025 2.439482 0.000000 6.009615 5.214403 5.142835 6.315783 4.389172 5.325531 6.660203 7.291576 5.296788 5.746254 2.859621 2.447863 2.454011 6.569265 1.414357 1.412758 0.000000 5.053253 4.693750 1.105265 3.402719 2.185969 2.215975 2.224338 3.421797 3.526730 3.923114 2.741544 3.063268 3.771723 5.969349 4.216332 4.758076 4.948213 0.000000 2.575319 4.720358 3.411736 1.103216 4.034462 2.246512 3.444956 2.241700 3.532558 2.157577 4.791586 6.074072 4.683073 5.236252 7.038724 5.879625 6.960512 4.329090 0.000000 4.510662 2.794493 2.176169 3.867805 1.107895 3.503365 2.800206 3.815637 2.152854 3.462203 2.136959 2.605835 3.425152 4.033364 4.002208 4.577124 4.815151 2.502082 4.957927 0.000000 3.329573 4.374122 2.233592 2.246886 2.788068 1.102413 3.432895 3.435177 3.301611 2.687406 2.795138 3.848048 2.673391 5.526501 4.591836 3.663116 4.520271 2.682530 2.703039 3.831692 0.000000 4.317726 5.436564 2.201647 2.196527 3.534346 1.106536 2.731866 2.721470 4.081196 3.440852 4.072352 4.927188 4.350446 6.456365 5.838845 5.362803 6.033253 2.519877 2.541245 4.351732 1.787303 0.000000 5.456355 5.473222 2.201160 3.242126 3.493202 2.925843 1.104989 2.215039 4.086405 4.234189 4.710248 5.282097 5.654250 6.332191 6.554176 6.860169 7.256436 2.411306 4.027128 3.611296 3.959832 2.818048 0.000000 4.869415 4.165798 2.222209 3.276618 2.671925 3.371430 1.105854 2.241791 2.964963 3.633654 4.147974 4.794503 5.212289 4.902601 6.190087 6.520110 6.942745 2.781637 4.271434 2.469395 4.283197 3.811181 1.775476 0.000000 3.669829 4.242126 3.289466 2.232199 3.718138 3.385433 2.244266 1.105019 3.021337 2.726820 5.119208 6.225806 5.649330 4.472573 7.520864 7.050940 7.883966 4.270306 2.785725 4.076135 4.302650 3.803703 2.963586 2.424347 0.000000 4.419100 5.503972 3.219984 2.184362 4.293540 2.899968 2.215886 1.105085 4.100449 3.478765 5.522367 6.537366 6.003287 5.997127 7.748569 7.304894 8.090940 3.973557 2.424715 4.800644 3.934015 2.771265 2.346761 2.982506 1.774926 0.000000 3.114715 2.073011 2.826152 2.822799 2.151168 3.487355 2.638711 2.642598 1.110884 2.130407 3.498688 4.567829 4.168205 2.624100 5.860547 5.552686 6.279173 3.786415 3.765963 2.319463 4.032264 4.392540 3.724253 2.317636 2.352597 3.733465 0.000000 2.909028 1.026340 4.208294 4.251670 2.810091 4.487100 4.995287 5.024345 2.080605 2.851215 2.736613 3.812239 2.599181 2.099719 4.569738 3.612138 4.493120 4.922431 4.956439 3.250486 4.253822 5.593444 6.051212 4.919147 4.995902 6.079124 2.959639 0.000000 6.076770 4.440388 3.388788 5.496451 2.708277 4.529940 4.526028 5.723578 4.130625 5.197970 2.176191 1.097595 3.430337 5.846426 2.173618 3.909560 3.439221 2.930919 6.497859 2.359687 4.443122 5.192959 4.984176 4.442013 6.234908 6.560018 4.614341 4.401127 0.000000 2.598371 2.995651 3.593999 3.479065 2.847610 3.202295 4.815297 4.761113 2.812103 2.600675 2.191603 3.438096 1.095999 4.133749 3.917743 2.164893 3.435815 4.164770 3.958086 3.814382 2.474345 4.185387 5.685417 5.238420 5.189013 5.596110 3.909837 2.367210 4.349774 0.000000 4.046270 2.113089 5.954143 5.648036 4.610265 6.345468 6.229323 6.046972 3.421353 4.194904 4.971734 5.894252 4.995552 1.104630 6.704291 5.923050 6.722228 6.780817 6.256455 4.684670 6.350730 7.418915 7.323258 5.842090 5.568758 7.093931 3.629170 2.397042 6.230663 4.643106 0.000000 2.638766 2.184360 5.372807 4.403434 4.368178 5.417431 5.493983 4.903498 2.854613 2.995336 4.967587 6.183450 4.841462 1.111488 7.100652 5.962803 7.010747 6.367249 4.809283 4.753403 5.506943 6.418768 6.584739 5.326937 4.378861 5.848728 3.027261 2.589782 6.599021 4.165532 1.796575 0.000000 3.855114 2.119017 5.164026 4.809670 4.083110 5.689156 5.028412 4.800451 2.761801 3.614885 4.972209 5.958902 5.332343 1.107156 7.054433 6.529519 7.309406 6.068328 5.490988 4.042963 5.999921 6.668142 6.084541 4.513946 4.140430 5.812441 2.422992 2.990930 6.081003 4.961569 1.781213 1.798207 0.000000 7.371688 5.982332 5.373814 7.197980 4.710398 6.059485 6.756122 7.789051 5.974443 6.795108 3.457315 2.176170 3.918002 7.391866 1.096010 3.435469 2.180688 4.839616 8.034113 4.680627 5.549865 6.654063 7.173503 6.845153 8.387681 8.579360 6.719385 5.532929 2.498637 5.013726 7.543974 8.069271 7.888792 0.000000 4.900188 4.982525 5.493632 5.793210 4.775562 5.134641 6.939479 7.097875 5.132281 5.074733 3.452957 3.907966 2.173983 6.104949 3.435287 1.095956 2.178576 5.663407 6.153615 5.540612 4.139484 5.896080 7.665640 7.370741 7.625969 7.854917 6.236829 4.082654 5.005445 2.479097 6.273783 6.216994 7.039151 4.345449 0.000000 6.929946 6.204501 6.197173 7.326243 5.484677 6.308312 7.728008 8.350237 6.364626 6.760649 3.955291 3.442593 3.447684 7.507604 2.183226 2.182150 1.095673 5.944068 7.909010 5.886704 5.441426 6.952711 8.287202 8.026014 8.959142 9.121630 7.360238 5.419802 4.345551 4.337819 7.572444 7.927304 8.291043 2.517099 2.515067 0.000000 C15H19NO 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 0 210.1665999999999 AuxInfo=1/0/N:14,17,15,16,12,13,7,8,6,11,3,4,5,9,10,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,15.3,17.1/rA:36O1NCCCCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s3;s4s7;s2s5;s1s4s9;s5;s11;s11;s2;s12;s13;s15s16;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s2;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7001798 0.3827874 0.3215268 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= 9870 NPrTT= 49869 LenC2= 9276 LenP2D= 31102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.15D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 205 205 205 205 205 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -711.692967136438 -711.799322748999 -0.106355612561 -711.906552435189 -0.107229686190 -711.138832936500 0.767719498690 -711.908269882248 -0.769436945748 -711.995541850039 -0.087271967792 -711.995770750543 -0.000228900504 -711.995911323981 -0.000140573438 -711.995916723567 -0.000005399586 -711.996150764214 -0.000234040646 -711.996150824181 -0.000000059968 -711.996151061255 -0.000000237073 -711.996151262241 -0.000000200987 -711.996151289534 -0.000000027293 -711.996151291563 -0.000000002028 -711.996151291638 -0.000000000076 -711.996151291671 -0.000000000033 -711.996151291643 0.000000000028 -711.996151292 18 7.082811529235e+02 -4.136644971498e+03 1.475877740894e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 939524096 MDV= 703135123 LenX= 703135123 LenY= 703091418 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= 21736 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812799. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.05D-15 1.00D-09 XBig12= 2.61D+02 8.33D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.05D-15 1.00D-09 XBig12= 4.16D+01 1.60D+00. 108 vectors produced by pass 2 Test12= 9.05D-15 1.00D-09 XBig12= 1.47D-01 4.34D-02. 108 vectors produced by pass 3 Test12= 9.05D-15 1.00D-09 XBig12= 3.19D-05 5.69D-04. 62 vectors produced by pass 4 Test12= 9.05D-15 1.00D-09 XBig12= 8.98D-09 9.82D-06. 3 vectors produced by pass 5 Test12= 9.05D-15 1.00D-09 XBig12= 7.03D-13 5.85D-08. 3 vectors produced by pass 6 Test12= 9.05D-15 1.00D-09 XBig12= 5.30D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 500 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.290 -0.319 143.839 3.614 15.307 141.269 313.169 -6.810 243.650 7.596 59.230 282.974 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2894.300S 2018-04-12T19:24:31.000+02:00 -18.75311 -13.97373 -9.97890 -9.93529 -9.91533 -9.91514 -9.91108 -9.91042 -9.90650 -9.90568 -9.90543 -9.90513 -9.90357 -9.90248 -9.90131 -9.90121 -9.90098 -0.94743 -0.82077 -0.78683 -0.77302 -0.70979 -0.67419 -0.66637 -0.66027 -0.64768 -0.59281 -0.57527 -0.54563 -0.53613 -0.52537 -0.50268 -0.48013 -0.45844 -0.44720 -0.43216 -0.41393 -0.41309 -0.39903 -0.39158 -0.38642 -0.37975 -0.37154 -0.36885 -0.35365 -0.34645 -0.33487 -0.33213 -0.32532 -0.32093 -0.31271 -0.30625 -0.30427 -0.29954 -0.29676 -0.28399 -0.27835 -0.27454 -0.22584 -0.21779 -0.20156 -0.15808 -0.06447 -0.03885 -0.03591 0.06470 0.07175 0.08805 0.09371 0.09910 0.10437 0.10588 0.10724 0.11915 0.12221 0.12774 0.13410 0.13748 0.13908 0.14864 0.15917 0.16191 0.16385 0.16819 0.17563 0.18244 0.18834 0.19862 0.20023 0.20846 0.21115 0.21246 0.22563 0.22683 0.23820 0.24521 0.24769 0.25981 0.26441 0.26870 0.27523 0.27947 0.28980 0.29873 0.30378 0.31424 0.32091 0.33145 0.33522 0.34116 0.35394 0.36174 0.36398 0.36967 0.38549 0.39186 0.39364 0.40143 0.40463 0.41187 0.41596 0.42367 0.43010 0.44450 0.44830 0.45083 0.45615 0.46356 0.47347 0.49007 0.49537 0.50468 0.51974 0.52569 0.53312 0.53987 0.54624 0.56311 0.58384 0.59886 0.60582 0.61653 0.63069 0.63766 0.66228 0.67487 0.69524 0.70718 0.75046 0.75943 0.78310 0.81280 0.84515 0.85005 0.87151 0.88453 0.91317 0.92803 0.93597 0.93778 0.94981 0.96551 0.98171 0.99088 1.03057 1.03721 1.05789 1.06671 1.08835 1.09439 1.10604 1.11418 1.12509 1.14779 1.16580 1.17161 1.18855 1.20750 1.21472 1.21918 1.24371 1.29376 1.31550 1.35920 1.38743 1.42622 1.46512 1.49463 1.53835 1.61192 1.75724 22.33968 22.45447 22.53024 22.55784 22.57515 22.57662 22.60954 22.63772 22.64934 22.66994 22.67816 22.68712 22.69648 22.73430 22.78746 31.56145 41.57605 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 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 -0.205452 -0.326691 -0.141621 -0.231983 -0.266460 -0.513595 -0.484312 -0.470558 -0.243587 0.119433 0.503057 -0.442213 -0.431147 -0.650566 -0.233751 -0.270504 -0.242041 0.247306 0.260551 0.239721 0.272276 0.223913 0.231507 0.215553 0.221918 0.232409 0.245683 0.285813 0.231481 0.278802 0.220061 0.232957 0.209576 0.224401 0.229003 0.229059 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N C C C C C C C C C C C C C C C -0.205452 -0.040878 0.105685 0.028567 -0.026739 -0.017405 -0.037252 -0.016231 0.002096 0.119433 0.503057 -0.210731 -0.152346 0.012029 -0.009350 -0.041501 -0.012982 0.00000 -1.07368562e-01 -1.02951919e+00 -5.26505763e-01 1.92289605e+02 -3.19089941e-01 1.43839377e+02 3.61434100e+00 1.53068836e+01 1.41269254e+02 -21.0624 -18.6873 -5.1751 -0.0009 -0.0009 -0.0006 43.7462 75.5992 86.0891 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.3944 75.5902 86.0547 91.5726 106.0668 138.3194 161.1638 197.7148 227.1233 239.3733 270.9285 278.7369 326.9565 348.9518 391.6003 406.5601 438.9750 492.2268 531.9388 550.2765 596.0861 614.0346 629.6942 674.4965 709.8894 714.2888 737.9565 765.8301 781.2960 793.5192 840.4367 857.8110 865.9984 889.0114 907.9075 923.3016 940.4159 958.4012 972.6758 980.4852 989.7532 996.8478 1009.3580 1016.9544 1032.6642 1052.8254 1062.0209 1075.5403 1087.0692 1114.8141 1126.7892 1139.0498 1155.6134 1172.6336 1182.7789 1196.9396 1199.5133 1208.2012 1218.8132 1223.1960 1236.4744 1250.6172 1279.4447 1290.0268 1300.0414 1307.7499 1312.7527 1323.6669 1333.7063 1351.4926 1384.0231 1429.7434 1440.5802 1455.8294 1463.1749 1467.5885 1471.9860 1485.5190 1487.3622 1502.1358 1589.8306 1612.4967 1619.0043 2932.6147 2956.7780 2993.2586 2993.7813 3003.0094 3007.8862 3016.4877 3029.0543 3045.5449 3056.0044 3068.9679 3070.7082 3080.1935 3111.4240 3123.0249 3134.7920 3144.6428 3162.2404 3484.1095 3.8338 3.2436 6.1457 2.5729 3.5438 3.1939 1.5125 2.2459 3.2494 2.6539 3.2038 3.5831 3.3317 2.8211 5.6587 2.8721 2.8652 3.4170 3.0200 3.5931 3.3212 6.0508 2.2261 3.3808 1.8741 5.4161 2.2999 2.9158 1.5267 2.8854 2.6978 1.2796 3.0740 2.4169 2.6708 1.4469 2.2061 2.1026 2.4599 1.3842 5.9323 1.3158 2.2012 2.1769 1.9502 1.8696 1.8381 1.7110 1.6004 1.3510 1.5837 1.7286 1.4537 1.0536 1.5103 1.1284 2.1579 1.6107 1.7644 1.4319 1.4266 1.8409 1.3411 1.6018 1.4298 1.6191 1.4835 1.4044 1.3530 1.4439 4.5652 1.1512 2.0794 1.1397 1.1188 1.0770 1.0953 2.2052 1.0941 1.0434 5.7948 5.9747 9.6974 1.0418 1.0801 1.0792 1.0651 1.0648 1.0625 1.0929 1.0873 1.1020 1.0898 1.0986 1.1025 1.1004 1.0873 1.0859 1.0912 1.0956 1.1014 1.0743 0.0043 0.0109 0.0268 0.0127 0.0235 0.0360 0.0231 0.0517 0.0988 0.0896 0.1386 0.1640 0.2098 0.2024 0.5113 0.2797 0.3253 0.4878 0.5035 0.6410 0.6953 1.3442 0.5201 0.9062 0.5565 1.6281 0.7379 1.0076 0.5491 1.0704 1.1227 0.5548 1.3583 1.1254 1.2971 0.7267 1.1495 1.1379 1.3712 0.7841 3.4239 0.7704 1.3213 1.3265 1.2253 1.2210 1.2215 1.1662 1.1143 0.9893 1.1847 1.3214 1.1438 0.8536 1.2449 0.9525 1.8293 1.3853 1.5443 1.2623 1.2851 1.6964 1.2935 1.5706 1.4237 1.6314 1.5063 1.4497 1.4179 1.5539 5.1523 1.3865 2.5426 1.4232 1.4113 1.3667 1.3982 2.8672 1.4261 1.3871 8.6296 9.1531 14.9761 5.2787 5.5637 5.6967 5.6242 5.6574 5.6639 5.8592 5.8776 6.0225 5.9964 6.0964 6.1250 6.1512 6.2020 6.2400 6.3180 6.3835 6.4889 7.6837 0.0312 0.4894 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