Gaussian 09 GINC-KIMIK2019 CBGUSER 000243814 EM64L-G09RevD.01 20-Jan-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 294.2414999999998 0 1 AuxInfo=1/0/N:21,22,23,14,17,15,18,16,19,20,7,10,8,11,9,12,24,13,4,5,6,3,2,1/E:(1,2,3)(4,5,6,7,8,9)(11,12,13,14,15,16)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.3,20.3,21.3,23.1/rA:43ON1CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CC3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s6;s4;s5;s6;s1;s7;s8;s9;s10;s11;s12;s13;s14s17;s15s18;s16s19;s2s20;s7;s8;s9;s10;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2171.inp" -scrdir="/scratch/" chk=000243814.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 000243814 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 22 23 3 13 24 4 5 6 7 10 8 11 9 12 14 25 15 26 16 27 17 28 18 29 19 30 20 31 32 21 33 22 34 23 35 21 36 22 37 23 38 24 39 40 41 42 43 1.4609 1.4483 1.1556 1.5246 1.529 1.5268 1.4038 1.4025 1.4032 1.4008 1.4029 1.4013 1.3972 1.0921 1.3967 1.0893 1.3971 1.09 1.3978 1.091 1.3982 1.0921 1.3977 1.0912 1.5356 1.1053 1.1032 1.3982 1.0891 1.3992 1.0886 1.3989 1.0888 1.398 1.089 1.3977 1.0886 1.3979 1.0887 1.4492 1.1185 1.1166 1.0887 1.0882 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 5 3 3 7 3 3 8 3 3 9 4 4 14 5 5 15 6 6 16 4 4 17 5 5 18 6 6 19 1 1 1 20 20 31 7 7 21 8 8 22 9 9 23 10 10 21 11 11 22 12 12 23 13 13 13 24 24 39 14 14 17 15 15 18 16 16 19 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 13 4 5 6 5 6 6 7 10 10 8 11 11 9 12 12 14 25 25 15 26 26 16 27 27 17 28 28 18 29 29 19 30 30 20 31 32 31 32 32 21 33 33 22 34 34 23 35 35 21 36 36 22 37 37 23 38 38 24 39 40 39 40 40 17 41 41 18 42 42 19 43 43 116.4474 108.057 102.9868 109.6432 113.1857 114.9397 107.3428 119.2998 121.4463 119.1708 119.8132 120.3833 119.7846 120.591 119.8615 119.4602 120.4042 119.9095 119.6858 119.9729 120.1659 119.8611 120.1498 120.1795 119.6702 120.3355 120.4599 119.2045 120.0245 119.6884 120.2865 120.2714 119.4795 120.2442 102.3938 108.4716 110.4451 112.2722 112.6389 110.2926 120.1369 119.8203 120.0426 120.1987 119.8339 119.9674 120.2018 119.8319 119.9658 120.2128 119.7857 120.0012 120.1676 119.7882 120.044 120.1144 119.8583 120.0262 111.4432 109.2709 109.8432 110.6367 110.6405 104.7944 119.7249 120.1379 120.1366 119.851 120.0338 120.1151 119.7825 120.0841 120.1322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A74 A75 2 2 24 24 20 20 36 36 -1 -2 180.3261 estimate D2E/DX2|estimate D2E/DX2 180.0242 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 13 13 13 3 3 3 1 1 5 5 6 6 1 1 4 4 6 6 1 1 4 4 5 5 3 3 10 10 3 3 7 7 3 3 11 11 3 3 8 8 3 3 12 12 3 3 9 9 4 4 25 25 5 5 26 26 6 6 27 27 4 4 28 28 5 5 29 29 6 6 30 30 1 1 1 31 31 31 32 32 32 7 7 33 33 8 8 34 34 9 9 35 35 10 10 36 36 11 11 37 37 12 12 38 38 1 1 1 1 1 1 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 3 3 3 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 22 22 22 22 23 23 23 23 4 5 6 20 31 32 7 10 7 10 7 10 8 11 8 11 8 11 9 12 9 12 9 12 14 25 14 25 17 28 17 28 15 26 15 26 18 29 18 29 16 27 16 27 19 30 19 30 21 33 21 33 22 34 22 34 23 35 23 35 21 36 21 36 22 37 22 37 23 38 23 38 24 39 40 24 39 40 24 39 40 17 41 17 41 18 42 18 42 19 43 19 43 14 41 14 41 15 42 15 42 16 43 16 43 48.5591 168.5701 -77.4051 166.6571 -74.4918 46.4899 78.6052 -98.0519 -34.7713 148.5716 -158.606 24.7369 -165.4022 16.1801 -48.99 132.5923 78.912 -99.5057 166.9067 -16.5101 44.9725 -138.4443 -81.9045 94.6787 -178.0657 1.6745 -1.3318 178.4084 178.032 -1.8328 1.3706 -178.4942 -178.571 1.5408 -0.1438 179.968 178.7277 -1.5328 0.3096 -179.9509 178.0685 -1.6921 1.4717 -178.2889 -178.239 0.9589 -1.617 177.581 0.4681 -179.6945 -179.2726 0.5647 -0.0475 179.8893 179.841 -0.2222 -0.4086 179.8406 179.3532 -0.3975 -0.5478 179.6329 179.3187 -0.5006 -0.2849 179.8644 179.9772 0.1264 0.6979 -179.6886 -178.4939 1.1196 177.9061 55.3281 -59.1127 61.7671 -60.8109 -175.2517 -63.4639 173.9581 59.5173 0.3703 -179.887 -179.4667 0.276 0.0733 179.9815 -179.8634 0.0448 -0.5207 179.8789 179.2297 -0.3707 -0.3309 179.9264 179.488 -0.2547 0.0931 -179.8151 179.9435 0.0353 0.3769 179.9771 -179.2359 0.3643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 258 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 43 43 43 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= 16653 NPrTT= 85639 LenC2= 14930 LenP2D= 47659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.49D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00271 0.00548 0.00600 0.01127 0.01435 0.01580 0.01730 0.01848 0.01969 0.02052 0.02077 0.02088 0.02091 0.02093 0.02105 0.02107 0.02108 0.02108 0.02110 0.02113 0.02115 0.02116 0.02117 0.02118 0.02118 0.02119 0.02120 0.02123 0.02145 0.02164 0.02276 0.02679 0.05227 0.05584 0.05688 0.05889 0.06310 0.07474 0.07976 0.09986 0.10712 0.11133 0.13273 0.15894 0.15959 0.15987 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16009 0.16024 0.16030 0.16046 0.16097 0.16420 0.18224 0.20800 0.21967 0.21987 0.22000 0.22001 0.22009 0.22031 0.22156 0.23002 0.23466 0.23655 0.23837 0.25057 0.28375 0.28930 0.29125 0.30231 0.31582 0.31773 0.32029 0.32947 0.33303 0.33487 0.33855 0.34620 0.34698 0.34806 0.34911 0.34924 0.34928 0.34955 0.34960 0.34968 0.34977 0.34983 0.35009 0.35023 0.35394 0.36028 0.36796 0.37792 0.41370 0.41650 0.41733 0.41785 0.42019 0.42102 0.42723 0.44939 0.45417 0.45557 0.45577 0.45716 0.45816 0.45851 0.45902 0.45975 0.46077 0.46191 0.51055 1.22256 RFO step: Lambda=-7.92408375D-08. 1 2 0.00131303 0.00000090 0.00000052 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 2.83710 2.76756 2.25477 2.91980 2.92665 2.93113 2.68092 2.68364 2.68013 2.67273 2.67963 2.67971 2.66700 2.06882 2.66484 2.07044 2.66968 2.06979 2.66871 2.06997 2.67360 2.06382 2.66650 2.06997 2.91871 2.09055 2.09418 2.67219 2.07056 2.67418 2.07078 2.67022 2.07087 2.67034 2.07054 2.66867 2.07127 2.67208 2.07082 2.78072 2.08979 2.08980 2.07056 2.07071 2.07041 2.03130 1.88882 1.82256 1.90974 1.95753 2.00191 1.87460 2.09209 2.12073 2.06439 2.08414 2.12338 2.07546 2.13296 2.07762 2.06805 2.11060 2.08391 2.08868 2.10667 2.09376 2.08275 2.10668 2.09582 2.08067 2.11048 2.09287 2.07983 2.10135 2.07818 2.10363 2.11013 2.07340 2.09955 1.82444 1.93754 1.93934 1.92974 1.93227 1.90012 2.09919 2.08879 2.09521 2.09807 2.08856 2.09656 2.10070 2.08703 2.09546 2.09836 2.08810 2.09671 2.10242 2.08632 2.09444 2.09818 2.08980 2.09517 1.95765 1.90259 1.91138 1.90973 1.90935 1.87112 2.08315 2.10011 2.09992 2.08240 2.09958 2.10121 2.08244 2.10015 2.10057 3.13441 3.14502 0.99335 3.08161 -1.19931 3.02765 -1.17457 0.94275 1.47523 -1.54709 -0.52598 2.73489 -2.67062 0.59025 -3.09656 0.06684 -1.05522 2.10818 1.15975 -1.96003 2.73651 -0.50906 0.61053 -2.63505 -1.57812 1.45949 -3.04601 0.09662 -0.01987 3.12276 3.04529 -0.09739 0.02114 -3.12154 -3.12077 0.02332 -0.00038 -3.13948 3.11835 -0.02944 -0.00154 3.13385 3.05374 -0.09141 0.01559 -3.12956 -3.06229 0.06394 -0.02079 3.10544 0.00601 -3.13689 -3.13662 0.00367 0.00274 -3.14109 -3.14133 -0.00198 -0.00151 3.14060 -3.13958 0.00253 -0.00856 3.13912 3.13411 -0.00139 0.00111 3.14075 -3.13419 0.00545 0.01190 -3.13826 -3.11410 0.01894 3.11742 0.99968 -1.04243 1.03120 -1.08654 -3.12865 -1.07611 3.08934 1.04723 0.00703 -3.13869 -3.13325 0.00421 -0.00315 3.13842 3.14069 -0.00092 -0.00771 3.13950 3.13336 -0.00261 -0.00577 3.13996 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-0.00001 -0.00004 -0.00001 -0.00005 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00016 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00019 -0.00007 0.00003 0.00007 0.00006 0.00011 -0.00019 -0.00004 0.00002 0.00002 -0.00005 0.00006 -0.00001 0.00009 -0.00011 0.00003 -0.00002 -0.00003 0.00005 0.00002 -0.00005 0.00003 -0.00004 0.00000 0.00004 -0.00001 0.00002 -0.00001 -0.00002 -0.00003 0.00005 -0.00001 0.00001 -0.00001 0.00004 0.00001 -0.00007 -0.00004 0.00001 0.00004 0.00000 0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00014 -0.00001 0.00015 -0.00005 -0.00010 0.00016 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00006 -0.00048 0.00170 0.00174 0.00156 -0.00010 -0.00012 -0.00010 0.00113 0.00105 0.00111 0.00103 0.00124 0.00116 0.00045 0.00040 0.00041 0.00035 0.00045 0.00039 -0.00129 -0.00119 -0.00132 -0.00122 -0.00132 -0.00122 0.00008 0.00012 0.00016 0.00020 -0.00012 0.00000 -0.00020 -0.00008 0.00011 0.00013 0.00017 0.00019 -0.00015 -0.00026 -0.00020 -0.00031 -0.00004 -0.00010 -0.00013 -0.00019 0.00006 0.00008 0.00016 0.00018 -0.00002 -0.00005 -0.00005 -0.00008 -0.00002 0.00000 -0.00004 -0.00002 0.00003 -0.00007 0.00009 -0.00001 0.00009 0.00007 -0.00003 -0.00005 0.00010 0.00006 0.00021 0.00017 -0.00008 -0.00004 -0.00011 -0.00006 -0.00019 -0.00002 -0.00030 -0.00020 -0.00004 -0.00032 -0.00024 -0.00008 -0.00035 -0.00010 -0.00010 -0.00007 -0.00006 -0.00009 -0.00011 -0.00011 -0.00014 0.00005 0.00005 0.00015 0.00015 0.00006 0.00006 0.00008 0.00008 0.00005 0.00007 0.00009 0.00011 -0.00003 -0.00002 -0.00007 -0.00007 2.83729 2.76760 2.25469 2.91970 2.92655 2.93108 2.68093 2.68358 2.68010 2.67277 2.67958 2.67973 2.66696 2.06882 2.66483 2.07044 2.66969 2.06979 2.66873 2.06997 2.67356 2.06380 2.66646 2.06998 2.91866 2.09054 2.09417 2.67221 2.07055 2.67414 2.07077 2.67019 2.07087 2.67029 2.07053 2.66867 2.07126 2.67209 2.07081 2.78088 2.08977 2.08978 2.07055 2.07070 2.07040 2.03150 1.88875 1.82259 1.90980 1.95759 2.00203 1.87440 2.09205 2.12075 2.06442 2.08409 2.12344 2.07545 2.13304 2.07751 2.06809 2.11058 2.08387 2.08873 2.10669 2.09372 2.08278 2.10665 2.09583 2.08071 2.11047 2.09289 2.07982 2.10134 2.07815 2.10369 2.11012 2.07342 2.09954 1.82448 1.93755 1.93928 1.92970 1.93228 1.90017 2.09919 2.08881 2.09518 2.09805 2.08856 2.09657 2.10072 2.08702 2.09544 2.09836 2.08809 2.09671 2.10243 2.08634 2.09442 2.09817 2.08980 2.09518 1.95751 1.90258 1.91153 1.90968 1.90925 1.87128 2.08316 2.10011 2.09992 2.08241 2.09957 2.10121 2.08245 2.10013 2.10059 3.13447 3.14454 0.99504 3.08335 -1.19775 3.02755 -1.17469 0.94265 1.47636 -1.54604 -0.52487 2.73592 -2.66937 0.59141 -3.09611 0.06724 -1.05481 2.10853 1.16020 -1.95964 2.73523 -0.51025 0.60921 -2.63627 -1.57944 1.45826 -3.04593 0.09673 -0.01971 3.12296 3.04517 -0.09739 0.02094 -3.12161 -3.12065 0.02345 -0.00021 -3.13929 3.11820 -0.02970 -0.00175 3.13354 3.05370 -0.09151 0.01545 -3.12975 -3.06222 0.06402 -0.02062 3.10562 0.00600 -3.13694 -3.13667 0.00359 0.00271 -3.14109 -3.14137 -0.00199 -0.00148 3.14053 -3.13949 0.00252 -0.00847 3.13919 3.13408 -0.00144 0.00121 3.14081 -3.13398 0.00562 0.01181 -3.13829 -3.11420 0.01888 3.11723 0.99966 -1.04273 1.03100 -1.08658 -3.12897 -1.07635 3.08926 1.04687 0.00693 -3.13879 -3.13331 0.00415 -0.00323 3.13831 3.14058 -0.00106 -0.00766 3.13955 3.13351 -0.00246 -0.00570 3.14002 3.12979 -0.00767 0.00129 -3.14025 -3.13831 0.00334 0.00255 3.13853 -3.13051 0.00547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000014 0.005118 0.001313 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.468477e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 22 23 3 13 24 4 5 6 7 10 8 11 9 12 14 25 15 26 16 27 17 28 18 29 19 30 20 31 32 21 33 22 34 23 35 21 36 22 37 23 38 24 39 40 41 42 43 1.5013 1.4645 1.1932 1.5451 1.5487 1.5511 1.4187 1.4201 1.4183 1.4143 1.418 1.418 1.4113 1.0948 1.4102 1.0956 1.4127 1.0953 1.4122 1.0954 1.4148 1.0921 1.4111 1.0954 1.5445 1.1063 1.1082 1.4141 1.0957 1.4151 1.0958 1.413 1.0959 1.4131 1.0957 1.4122 1.0961 1.414 1.0958 1.4715 1.1059 1.1059 1.0957 1.0958 1.0956 -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|-DE/DX = 0.0|-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 3 1 1 1 4 4 5 3 3 7 3 3 8 3 3 9 4 4 14 5 5 15 6 6 16 4 4 17 5 5 18 6 6 19 1 1 1 20 20 31 7 7 21 8 8 22 9 9 23 10 10 21 11 11 22 12 12 23 13 13 13 24 24 39 14 14 17 15 15 18 16 16 19 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 13 4 5 6 5 6 6 7 10 10 8 11 11 9 12 12 14 25 25 15 26 26 16 27 27 17 28 28 18 29 29 19 30 30 20 31 32 31 32 32 21 33 33 22 34 34 23 35 35 21 36 36 22 37 37 23 38 38 24 39 40 39 40 40 17 41 41 18 42 42 19 43 43 116.3852 108.2213 104.4253 109.4199 112.1585 114.7013 107.4065 119.8677 121.509 118.2809 119.4126 121.6607 118.9152 122.2094 119.039 118.4908 120.9285 119.399 119.6725 120.7031 119.9639 119.3328 120.7041 120.0819 119.2136 120.9215 119.9127 119.1658 120.3987 119.071 120.5294 120.9015 118.7973 120.2953 104.5329 111.0126 111.1162 110.566 110.7108 108.8691 120.2745 119.6788 120.0467 120.2104 119.6656 120.1239 120.3613 119.5778 120.0608 120.2273 119.6392 120.1326 120.4599 119.5376 120.0024 120.2171 119.7367 120.0443 112.1652 109.0101 109.5138 109.4196 109.3975 107.2072 119.3556 120.3273 120.3167 119.3125 120.2969 120.3906 119.3152 120.33 120.3541 -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 = 0.0|-DE/DX = 0.0 A74 2 24 20 36 -1 179.5886 -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 13 13 13 3 3 3 1 1 5 5 6 6 1 1 4 4 6 6 1 1 4 4 5 5 3 3 10 10 3 3 7 7 3 3 11 11 3 3 8 8 3 3 12 12 3 3 9 9 4 4 25 25 5 5 26 26 6 6 27 27 4 4 28 28 5 5 29 29 6 6 30 30 1 1 1 31 31 31 32 32 32 7 7 33 33 8 8 34 34 9 9 35 35 10 10 36 36 11 11 37 37 12 12 38 1 1 1 1 1 1 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 3 3 3 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 22 22 22 22 23 23 23 4 5 6 20 31 32 7 10 7 10 7 10 8 11 8 11 8 11 9 12 9 12 9 12 14 25 14 25 17 28 17 28 15 26 15 26 18 29 18 29 16 27 16 27 19 30 19 30 21 33 21 33 22 34 22 34 23 35 23 35 21 36 21 36 22 37 22 37 23 38 23 38 24 39 40 24 39 40 24 39 40 17 41 17 41 18 42 18 42 19 43 19 43 14 41 14 41 15 42 15 42 16 43 16 56.9145 176.5635 -68.7152 173.4714 -67.2982 54.0157 84.5244 -88.6417 -30.1365 156.6975 -153.0151 33.8188 -177.4198 3.8296 -60.4597 120.7896 66.4489 -112.3017 156.7908 -29.1671 34.9806 -150.9773 -90.4198 83.6224 -174.5234 5.5359 -1.1384 178.9208 174.4824 -5.5798 1.2115 -178.8508 -178.8067 1.336 -0.0216 -179.8789 178.6684 -1.6868 -0.0883 179.5565 174.9665 -5.2371 0.893 -179.3106 -175.4561 3.6633 -1.191 177.9284 0.3445 -179.7304 -179.7149 0.2102 0.1569 -179.9714 -179.9849 -0.1132 -0.0865 179.9431 -179.8846 0.1449 -0.4905 179.8584 179.5713 -0.0798 0.0638 179.9518 -179.5758 0.3122 0.6816 -179.8089 -178.4246 1.0849 178.615 57.2774 -59.7269 59.0834 -62.2542 -179.2584 -61.6566 177.0059 60.0016 0.403 -179.8338 -179.5218 0.2414 -0.1804 179.8182 179.9485 -0.0529 -0.4418 179.8801 179.5285 -0.1495 -0.3304 179.9064 179.319 -0.4442 0.071 -179.9276 -179.8165 0.1849 0.1475 179.8254 -179.3605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2414999999998 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1.095859 5.774608 7.402119 3.435627 7.507829 6.815353 7.199791 2.179187 8.235571 6.773586 4.354614 2.488233 4.183413 7.071235 5.006885 6.508406 5.468693 7.985718 6.251962 0.000000 5.331687 6.806194 4.759165 3.451722 5.982417 5.070677 3.913973 6.270512 4.812384 2.173778 7.119815 6.206806 4.846931 3.436392 7.581043 5.758280 1.095681 8.300573 6.963826 6.191752 2.179864 8.510425 6.773067 6.407105 5.008703 5.674100 4.203167 2.487897 7.226028 6.709583 4.041439 4.758731 4.345955 8.016412 5.942644 0.000000 4.689380 8.906452 4.761759 5.761833 3.443490 5.598236 5.600701 3.912137 6.597884 7.141747 2.175327 5.688696 6.086060 6.854966 3.435823 7.528138 8.165131 1.096071 6.747856 6.265346 8.047820 2.177996 7.603713 7.721196 4.687235 5.007736 6.870132 7.553461 2.509979 5.190187 6.632235 6.714734 7.042620 4.345959 8.385348 9.198945 0.000000 4.832013 7.050573 4.732359 5.984604 5.257330 3.449512 7.254384 5.841652 3.915247 6.176722 5.661342 2.173905 5.041832 8.446301 6.701144 3.435324 7.540516 6.544239 1.095831 5.559626 8.577964 7.023594 2.179871 6.289907 7.440626 5.926219 5.010457 5.447102 5.601740 2.507244 5.978444 4.301797 9.405568 7.357366 4.345309 7.915421 7.103417 0.000000 2.581377 3.208642 4.044121 4.523860 4.763549 4.927654 4.931240 6.155446 6.223682 5.055974 4.461335 4.874210 2.172831 5.773646 7.081804 7.235418 5.882522 5.673586 6.109782 1.105869 6.212288 6.883917 7.193079 2.114316 4.957050 6.672552 6.615345 5.180182 3.526315 4.121730 2.533205 3.099501 6.368111 8.133332 8.230443 6.540118 5.845017 6.403291 0.000000 2.609839 3.207545 4.001228 4.909860 4.787238 4.337323 5.704931 6.167069 5.671282 5.344111 4.543364 3.807585 2.179351 6.735813 7.121605 6.404640 6.434387 5.774385 4.828361 1.105877 7.065995 6.961000 6.054930 2.114042 5.778158 6.654254 6.328064 5.132756 3.642082 2.923625 3.101625 2.529309 7.489901 8.163721 7.458696 6.999093 5.976281 4.910179 1.780303 0.000000 6.048795 8.015586 5.490105 3.949059 6.263080 6.345140 3.444064 6.399753 6.254592 3.443660 7.230090 7.623489 5.915788 2.182842 7.451738 7.446013 2.181845 8.179180 8.626684 7.109036 1.095692 8.285519 8.554729 7.510485 4.344582 5.934383 5.459465 4.339886 7.425953 7.967868 4.976490 6.257800 2.515945 7.808369 7.654638 2.516211 9.011956 9.613133 7.065838 8.013294 0.000000 6.062915 10.764725 5.490403 6.245215 3.942153 6.110323 5.957959 3.443122 6.633614 7.589438 3.448000 6.501449 7.525086 7.081181 2.183535 7.459060 8.501935 2.181907 7.346009 8.111610 8.284707 1.095774 7.795094 9.576325 5.055244 4.341570 6.672906 8.064431 4.353060 6.404035 7.944315 7.994116 7.172067 2.517869 8.061702 9.532098 2.514624 7.873044 7.824072 7.912082 9.182240 0.000000 6.164261 8.621331 5.494179 6.352698 6.065115 3.946595 7.655005 6.148246 3.445281 6.232537 6.910412 3.443373 6.352141 8.653068 7.045789 2.181866 7.422869 7.719837 2.183008 7.298243 8.556644 7.786849 1.095612 7.949382 8.023166 5.803613 4.341077 5.409247 7.163021 4.350697 7.015644 5.482818 9.651406 7.387856 2.515223 7.610829 8.505239 2.516320 8.161524 6.916737 9.494262 8.609309 0.000000 0.2438200 0.1974838 0.1766458 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= 268 268 269 269 269 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 16653 NPrTT= 85639 LenC2= 14871 LenP2D= 47215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 7.54D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 272 272 272 272 272 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -978.016829076886 -978.110671564403 -0.093842487517 -978.238991923897 -0.128320359494 -977.712117692754 0.526874231143 -978.291650366584 -0.579532673830 -978.342136890434 -0.050486523849 -978.345515881418 -0.003378990985 -978.345677840058 -0.000161958639 -978.345689986194 -0.000012146136 -978.346014900228 -0.000324914035 -978.346013681308 0.000001218920 -978.346015699726 -0.000002018418 -978.346015797516 -0.000000097790 -978.346015844178 -0.000000046662 -978.346015847510 -0.000000003332 -978.346015848197 -0.000000000687 -978.346015848257 -0.000000000060 -978.346015848255 0.000000000002 -978.346015848 18 9.743148111573e+02 -6.153772474353e+03 2.261374805436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.00699675e+00 -5.32355477e-01 1.02574568e+00 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002714855 -0.005558596 -0.011341260 -0.061225640 0.053904718 -0.023976819 0.000610420 -0.005460329 -0.001132532 0.010986792 -0.001623860 0.000777138 -0.002897243 0.004537079 0.003981201 -0.005884261 -0.001752259 0.002485670 -0.000945369 -0.008396627 -0.002587368 0.001179083 0.002686710 0.003776453 0.000527320 -0.000973603 0.006242886 0.001925665 0.007203253 -0.002061276 -0.002998496 0.002008651 -0.009980846 -0.002917399 -0.001770646 -0.007163455 0.000698168 -0.005680307 -0.000215120 -0.004826142 -0.008543020 0.001694806 0.004249588 -0.001890173 0.008583897 0.004550010 0.001987257 0.008084496 -0.002239425 0.009169497 0.003143152 0.000894250 -0.004731890 -0.006657997 0.002337498 0.002492357 -0.008401676 0.007222215 -0.010225518 -0.003391129 -0.006933754 0.002220491 0.008565865 0.005370814 -0.009760408 0.000520323 0.007805843 0.007826586 -0.001517360 0.050964467 -0.046449490 0.016108365 0.001222185 -0.001379977 -0.000790530 -0.000553150 0.001679743 0.003571253 -0.001013109 -0.000200674 0.003172348 0.001810202 0.001498209 -0.000856130 -0.000355202 -0.000017266 0.001076309 -0.001218476 -0.000980182 -0.001163404 -0.003589405 0.005201268 -0.002114793 -0.002554757 0.004205378 -0.001873517 -0.002282425 -0.003532840 0.001599242 0.002080919 -0.001453658 0.004284762 0.002359941 0.001590741 0.003873596 -0.000938104 0.004179648 0.001471840 0.000292775 -0.002971963 -0.004029561 0.001166183 0.001633829 -0.004400139 -0.000258177 0.007468324 0.002948160 -0.005079622 0.002354566 0.004204834 -0.003011661 0.000641642 0.003743907 0.002575244 -0.004668881 0.000309246 0.003607093 0.003532222 -0.000564837 0.061225640 0.010632640 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -978.358244433883 -978.358260154361 -0.000015720478 -978.358260064877 0.000000089484 -978.358260197705 -0.000000132828 -978.358260227152 -0.000000029448 -978.358260232608 -0.000000005455 -978.358260232794 -0.000000000186 -978.358260232820 -0.000000000026 -978.358260232834 -0.000000000014 -978.358260233 9 9.731729834011e+02 -6.098004700189e+03 2.234204111376e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.780032 -14.016651 -9.985976 -9.962411 -9.952848 -9.950355 -9.924520 -9.924000 -9.919915 -9.915688 -9.914865 -9.913826 -9.913721 -9.913049 -9.912593 -9.912289 -9.911772 -9.911212 -9.909388 -9.907849 -9.907311 -9.906953 -9.906512 -9.902612 -0.948659 -0.839424 -0.796143 -0.781447 -0.776763 -0.742090 -0.715361 -0.686189 -0.684011 -0.678699 -0.675910 -0.673723 -0.625297 -0.587919 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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 O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.318021 -0.015172 0.016741 0.377192 0.310325 0.355201 -0.368241 -0.331712 -0.396732 -0.394310 -0.411278 -0.356396 -0.239215 -0.250460 -0.251965 -0.253643 -0.266509 -0.221278 -0.242057 -0.463313 -0.242336 -0.245153 -0.243253 -0.147181 0.263908 0.233882 0.259462 0.270103 0.276723 0.250762 0.242314 0.219906 0.229494 0.226251 0.228264 0.232052 0.224618 0.227284 0.264321 0.257698 0.232567 0.227713 0.231446 0.00000 9.93350528e-01 -6.56690785e-01 1.00004376e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5248 -1.6691 2.5419 3.9525 -149.3299 -138.8138 -137.2068 14.2567 -14.6999 12.0538 -7.5464 2.9697 4.5767 14.2567 -14.6999 12.0538 70.3499 -115.5567 45.7926 71.7263 -65.4173 93.3625 44.4132 -62.7361 45.2468 -61.1453 -4276.2627 -3437.5870 -3194.1328 661.4783 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AuxInfo=1/0/N:21,22,23,14,17,15,18,16,19,20,7,10,8,11,9,12,24,13,4,5,6,3,2,1/E:(1,2,3)(4,5,6,7,8,9)(11,12,13,14,15,16)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.3,20.3,21.3,23.1/rA:43ON1CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CC3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s6;s4;s5;s6;s1;s7;s8;s9;s10;s11;s12;s13;s14s17;s15s18;s16s19;s2s20;s7;s8;s9;s10;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000243814 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C22H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2414999999998 0 1 AuxInfo=1/0/N:21,22,23,14,17,15,18,16,19,20,7,10,8,11,9,12,24,13,4,5,6,3,2,1/E:(1,2,3)(4,5,6,7,8,9)(11,12,13,14,15,16)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.3,20.3,21.3,23.1/rA:43ON1CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CC3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s6;s4;s5;s6;s1;s7;s8;s9;s10;s11;s12;s13;s14s17;s15s18;s16s19;s2s20;s7;s8;s9;s10;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3145.inp" -scrdir="/scratch/" chk=000243814-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 000243814 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000238 0.000049 0.097085 0.026415 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.494569e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1912.2693919388 278 652 278 83 83 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2414999999998 AuxInfo=1/0/N:21,22,23,14,17,15,18,16,19,20,7,10,8,11,9,12,24,13,4,5,6,3,2,1/E:(1,2,3)(4,5,6,7,8,9)(11,12,13,14,15,16)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.3,20.3,21.3,23.1/rA:43ON1CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CC3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s6;s4;s5;s6;s1;s7;s8;s9;s10;s11;s12;s13;s14s17;s15s18;s16s19;s2s20;s7;s8;s9;s10;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.856139 0.000000 1.501329 6.063607 0.000000 2.468196 6.273058 1.545094 0.000000 2.410595 7.264529 1.548715 2.567274 0.000000 2.491663 6.376118 1.551086 2.606948 2.498323 0.000000 3.258280 7.011500 2.565773 1.418679 2.925749 3.872683 0.000000 3.753646 8.565821 2.562685 3.135002 1.418262 3.097671 3.292066 0.000000 3.800123 7.389713 2.600240 3.060684 3.365012 1.417997 4.288588 3.402487 0.000000 3.319226 6.060960 2.587970 1.420119 3.867574 3.038704 2.436903 4.320176 3.109287 0.000000 2.678269 7.318663 2.588118 3.676906 1.414349 3.547209 3.800636 2.439596 4.619701 5.015225 0.000000 2.824189 6.129197 2.559690 3.856777 3.258608 1.418043 5.091530 4.022184 2.437194 4.247817 3.868246 0.000000 1.464531 3.544659 2.520536 2.952595 3.786927 3.096037 3.881127 5.035294 4.244176 3.197813 4.136301 3.292128 0.000000 4.471743 7.520893 3.870249 2.462236 4.323576 5.043475 1.411318 4.519620 5.244294 2.817287 5.173419 6.313525 4.789876 0.000000 4.861812 9.717672 3.868383 4.459377 2.458131 4.381149 4.351049 1.410172 4.662550 5.690262 2.822255 5.097448 6.241638 5.488877 0.000000 4.928087 8.070095 3.895067 4.455091 4.552228 2.460138 5.697930 4.487719 1.412735 4.328300 5.691829 2.816019 5.243198 6.608111 5.577179 0.000000 4.517937 6.644180 3.886140 2.464188 5.010843 4.435359 2.818344 5.316743 4.332348 1.412219 6.123644 5.655214 4.256091 2.440391 6.602808 5.469742 0.000000 4.090657 8.641287 3.886574 4.857914 2.455026 4.710594 4.749733 2.816089 5.613758 6.237136 1.414806 4.977161 5.544300 6.041312 2.440004 6.585550 7.271435 0.000000 4.219724 6.928509 3.868201 5.034914 4.476135 2.461122 6.324350 4.977533 2.819456 5.205372 5.102474 1.411051 4.503627 7.484549 5.949842 2.439784 6.565802 6.054744 0.000000 2.380251 2.664647 3.792959 4.372974 4.756837 4.363249 5.081894 6.128159 5.625816 4.701496 4.670041 4.170407 1.544512 5.961948 7.175007 6.508967 5.642589 5.980082 5.297455 0.000000 4.998762 7.359868 4.394700 2.853376 5.200956 5.277554 2.450229 5.404623 5.267897 2.449579 6.196344 6.556800 4.955662 1.414062 6.521875 6.515886 1.413082 7.194730 7.594809 6.218066 0.000000 5.003808 9.758107 4.394682 5.183735 2.846380 5.057385 4.988421 2.449362 5.639559 6.528731 2.453912 5.509864 6.461768 6.186496 1.415117 6.543666 7.486291 1.412200 6.436104 7.119046 7.344946 0.000000 5.103928 7.865844 4.398857 5.283913 5.017605 2.850985 6.585831 5.180593 2.451620 5.244913 5.903968 2.449241 5.356475 7.617916 6.168677 1.413022 6.492505 6.787710 1.414004 6.375356 7.583513 6.910987 0.000000 3.717068 1.193173 5.001581 5.345277 6.126945 5.408639 6.081727 7.457130 6.528426 5.335935 6.131447 5.177229 2.503144 6.740481 8.571457 7.296192 6.076995 7.449454 6.111642 1.471495 6.746683 8.575090 7.117476 0.000000 3.332694 7.439676 2.754922 2.176238 2.540806 4.186157 1.094773 2.899861 4.754521 3.430781 3.131100 5.284017 4.261528 2.172578 3.701482 6.151545 3.913082 3.886825 6.569914 5.268402 3.439164 4.137774 6.945521 6.423470 0.000000 4.175265 8.795107 2.755349 2.969394 2.182675 3.007904 3.256787 1.095632 2.856612 3.893195 3.435538 4.147355 5.259569 4.301906 2.168585 3.930024 4.802454 3.911675 4.951943 6.532725 4.978602 3.437162 4.869626 7.753177 3.180819 0.000000 4.188636 7.851262 2.819285 2.745298 3.509738 2.183421 3.795339 3.286270 1.095287 2.693559 4.892004 3.435328 4.641797 4.564895 4.559250 2.169307 3.698521 5.825209 3.914651 6.123357 4.529531 5.697042 3.437327 7.009182 4.363578 2.475459 0.000000 3.445460 5.764712 2.800276 2.183588 4.232943 2.704027 3.434539 4.734652 2.666985 1.095379 5.381134 3.735709 3.095034 3.912555 6.143074 3.665557 2.168400 6.656738 4.501237 4.601038 3.435573 6.986989 4.478060 5.110933 4.343211 4.275408 2.518277 0.000000 2.246318 6.477605 2.781978 3.907056 2.166606 3.778287 4.111854 3.426833 5.042809 5.152292 1.092125 3.869390 3.589114 5.443634 3.914346 6.095207 6.269053 2.182710 5.166919 3.816546 6.398779 3.445107 6.156031 5.285459 3.536765 4.335359 5.419774 5.454918 0.000000 2.431692 5.601586 2.728507 4.148151 3.293717 2.169605 5.253854 4.329661 3.426534 4.701974 3.509187 1.095381 2.953534 6.528883 5.293698 3.911142 6.094206 4.646773 2.179527 3.473013 6.892865 5.432767 3.443098 4.581233 5.313709 4.691805 4.337706 4.304084 3.242938 0.000000 2.128519 3.624346 2.862884 2.681414 4.179411 3.643304 3.431222 5.312718 4.573733 2.692256 4.659773 4.151105 1.106274 4.067269 6.559314 5.679103 3.467689 6.045513 5.340985 2.193128 4.091665 6.877760 6.010467 2.769674 3.993008 5.421516 4.731589 2.811030 4.203854 3.970971 0.000000 2.131274 3.653715 2.765767 3.272842 4.169396 2.748933 4.459830 5.289494 3.751527 3.194171 4.703103 2.774363 1.108191 5.343012 6.565050 4.538230 4.342956 6.104769 3.766357 2.196414 5.303051 6.917936 4.549481 2.792548 4.958677 5.364329 4.291154 2.714391 4.269751 2.659099 1.801361 0.000000 5.264055 8.275711 4.737299 3.450014 4.937092 5.998922 2.173407 5.035500 6.221912 3.912949 5.620771 7.250808 5.667304 1.095695 5.786524 7.592204 3.435684 6.304940 8.455770 6.706406 2.179836 6.386315 8.611698 7.499266 2.495796 4.906482 5.514523 5.008220 5.918138 7.403758 4.939820 6.318275 0.000000 5.854813 10.700783 4.734519 5.155740 3.446825 5.098148 4.990881 2.172327 5.109420 6.275400 3.918030 5.873703 7.188070 5.971000 1.095807 5.899698 7.081267 3.435928 6.577618 8.200096 6.952235 2.181708 6.595778 9.571833 4.412584 2.489261 4.875631 6.732978 5.010100 6.194651 7.450814 7.447105 6.200515 0.000000 5.906126 8.954006 4.771123 5.099755 5.372887 3.448012 6.261496 5.087011 2.173726 4.821375 6.586974 3.911836 6.184144 7.023554 6.105071 1.095859 5.774609 7.402119 3.435627 7.507829 6.815352 7.199790 2.179188 8.235571 6.773585 4.354613 2.488232 4.183413 7.071235 5.006884 6.508406 5.468693 7.985718 6.251961 0.000000 5.331687 6.806194 4.759165 3.451721 5.982417 5.070677 3.913972 6.270512 4.812384 2.173778 7.119815 6.206806 4.846931 3.436392 7.581043 5.758280 1.095681 8.300573 6.963826 6.191752 2.179864 8.510425 6.773067 6.407105 5.008702 5.674099 4.203167 2.487897 7.226028 6.709583 4.041439 4.758731 4.345955 8.016411 5.942644 0.000000 4.689379 8.906452 4.761759 5.761832 3.443490 5.598236 5.600700 3.912136 6.597884 7.141746 2.175326 5.688696 6.086060 6.854965 3.435822 7.528138 8.165130 1.096070 6.747856 6.265345 8.047819 2.177996 7.603713 7.721195 4.687235 5.007735 6.870132 7.553460 2.509979 5.190187 6.632234 6.714733 7.042619 4.345959 8.385348 9.198945 0.000000 4.832014 7.050573 4.732359 5.984605 5.257330 3.449513 7.254384 5.841653 3.915247 6.176722 5.661343 2.173905 5.041832 8.446301 6.701144 3.435324 7.540517 6.544239 1.095831 5.559627 8.577964 7.023594 2.179871 6.289907 7.440626 5.926218 5.010457 5.447101 5.601740 2.507244 5.978444 4.301797 9.405569 7.357366 4.345309 7.915421 7.103417 0.000000 2.581377 3.208642 4.044120 4.523860 4.763548 4.927654 4.931240 6.155446 6.223681 5.055974 4.461334 4.874210 2.172831 5.773646 7.081804 7.235418 5.882521 5.673586 6.109781 1.105869 6.212287 6.883917 7.193079 2.114316 4.957049 6.672551 6.615345 5.180182 3.526314 4.121730 2.533205 3.099500 6.368111 8.133331 8.230442 6.540118 5.845016 6.403292 0.000000 2.609840 3.207545 4.001228 4.909861 4.787239 4.337323 5.704931 6.167070 5.671282 5.344111 4.543364 3.807586 2.179351 6.735813 7.121605 6.404641 6.434387 5.774385 4.828361 1.105877 7.065995 6.961000 6.054931 2.114042 5.778159 6.654253 6.328065 5.132756 3.642082 2.923625 3.101625 2.529309 7.489902 8.163721 7.458696 6.999094 5.976281 4.910180 1.780303 0.000000 6.048795 8.015586 5.490105 3.949058 6.263079 6.345139 3.444064 6.399753 6.254592 3.443660 7.230090 7.623490 5.915788 2.182841 7.451737 7.446013 2.181845 8.179181 8.626684 7.109036 1.095693 8.285519 8.554729 7.510486 4.344582 5.934383 5.459465 4.339886 7.425954 7.967868 4.976491 6.257800 2.515945 7.808368 7.654637 2.516211 9.011955 9.613134 7.065838 8.013295 0.000000 6.062915 10.764724 5.490403 6.245214 3.942153 6.110323 5.957959 3.443122 6.633613 7.589438 3.448000 6.501449 7.525086 7.081181 2.183534 7.459060 8.501935 2.181907 7.346009 8.111610 8.284707 1.095775 7.795093 9.576325 5.055244 4.341570 6.672906 8.064430 4.353060 6.404035 7.944316 7.994116 7.172067 2.517869 8.061701 9.532098 2.514625 7.873044 7.824071 7.912082 9.182240 0.000000 6.164262 8.621331 5.494180 6.352699 6.065116 3.946596 7.655005 6.148247 3.445282 6.232537 6.910414 3.443373 6.352141 8.653068 7.045789 2.181866 7.422870 7.719837 2.183009 7.298244 8.556644 7.786850 1.095613 7.949383 8.023166 5.803613 4.341078 5.409247 7.163022 4.350697 7.015644 5.482819 9.651407 7.387857 2.515224 7.610830 8.505239 2.516320 8.161524 6.916738 9.494262 8.609309 0.000000 C22H19NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2414999999998 AuxInfo=1/0/N:21,22,23,14,17,15,18,16,19,20,7,10,8,11,9,12,24,13,4,5,6,3,2,1/E:(1,2,3)(4,5,6,7,8,9)(11,12,13,14,15,16)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.3,20.3,21.3,23.1/rA:43ON1CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CC3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s6;s4;s5;s6;s1;s7;s8;s9;s10;s11;s12;s13;s14s17;s15s18;s16s19;s2s20;s7;s8;s9;s10;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2438200 0.1974838 0.1766458 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= 16653 NPrTT= 85639 LenC2= 14871 LenP2D= 47215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 7.54D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 270 270 271 272 272 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -978.050257960409 -978.122837180372 -0.072579219963 -978.226526909225 -0.103689728853 -977.844758569729 0.381768339496 -978.328912667076 -0.484154097347 -978.356325269935 -0.027412602859 -978.357940154560 -0.001614884626 -978.358200414577 -0.000260260017 -978.358218976054 -0.000018561476 -978.358224725522 -0.000005749468 -978.358220598962 0.000004126560 -978.358221351775 -0.000000752814 -978.358220883846 0.000000467930 -978.358221598885 -0.000000715039 -978.358221648516 -0.000000049631 -978.358221649366 -0.000000000851 -978.358221649600 -0.000000000233 -978.358221649646 -0.000000000046 -978.358221649623 0.000000000023 -978.358221650 19 9.731732849666e+02 -6.098005406598e+03 2.234204508043e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115335. IVT= 254284 IEndB= 254284 NGot= 939524096 MDV= 187267442 LenX= 187267442 LenY= 187189717 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= 38781 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762873723. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 4.34D+02 6.74D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 1.72D+02 4.90D+00. 129 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 1.01D+00 1.41D-01. 129 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 1.30D-03 7.99D-03. 95 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 1.60D-07 3.80D-05. 8 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 1.49D-11 2.38D-07. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 3.22D-15 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 622 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.348 -7.381 235.694 18.213 2.211 229.649 412.922 -28.985 415.780 36.645 14.376 464.488 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5849.800S 2018-01-20T08:30:24.000+01:00 -18.78003 -14.01665 -9.98597 -9.96241 -9.95285 -9.95036 -9.92451 -9.92398 -9.91991 -9.91568 -9.91487 -9.91382 -9.91372 -9.91305 -9.91259 -9.91228 -9.91176 -9.91121 -9.90938 -9.90784 -9.90730 -9.90695 -9.90651 -9.90261 -0.94866 -0.83943 -0.79614 -0.78144 -0.77676 -0.74209 -0.71536 -0.68619 -0.68401 -0.67870 -0.67591 -0.67372 -0.62529 -0.58792 -0.55855 -0.55666 -0.54677 -0.54389 -0.53778 -0.51448 -0.48497 -0.47716 -0.47225 -0.45286 -0.44837 -0.43245 -0.42155 -0.41855 -0.40604 -0.40353 -0.40226 -0.39785 -0.38576 -0.38382 -0.38059 -0.37819 -0.37153 -0.37104 -0.36072 -0.33559 -0.32919 -0.32769 -0.32221 -0.31406 -0.31120 -0.31050 -0.30330 -0.30109 -0.29928 -0.29224 -0.29023 -0.27604 -0.24377 -0.23687 -0.23367 -0.23060 -0.22603 -0.22313 -0.21519 -0.05734 -0.05540 -0.04845 -0.04647 -0.03189 -0.03059 -0.01751 -0.01069 0.05120 0.06474 0.07792 0.08130 0.08579 0.09215 0.09366 0.09790 0.11408 0.11792 0.12479 0.12539 0.12934 0.13028 0.13178 0.13404 0.13710 0.13970 0.14902 0.14946 0.15381 0.16092 0.17032 0.17544 0.18204 0.18651 0.20008 0.20513 0.20933 0.21274 0.21587 0.22087 0.22249 0.23500 0.23800 0.24580 0.24994 0.25201 0.25986 0.26676 0.26860 0.27024 0.27616 0.28224 0.28417 0.28952 0.29593 0.30251 0.31065 0.31769 0.32109 0.32499 0.33717 0.33943 0.34144 0.34491 0.34723 0.35415 0.35593 0.36069 0.36200 0.36561 0.36919 0.37395 0.38418 0.38557 0.39019 0.39463 0.40276 0.40653 0.40908 0.41484 0.41941 0.42470 0.42573 0.42968 0.43647 0.44464 0.45263 0.45630 0.46795 0.47164 0.47988 0.48262 0.48924 0.49545 0.49660 0.51839 0.52861 0.53686 0.54421 0.56583 0.56757 0.57562 0.58793 0.59647 0.60143 0.61546 0.61586 0.61876 0.62635 0.62803 0.63362 0.64174 0.64710 0.66421 0.66998 0.67649 0.69215 0.70442 0.70931 0.71717 0.72158 0.73867 0.78726 0.80341 0.84870 0.85477 0.87314 0.87996 0.88885 0.90614 0.90992 0.91433 0.92048 0.93380 0.93642 0.93874 0.96085 0.97154 0.98140 0.98710 1.01382 1.01478 1.03803 1.05067 1.05463 1.06038 1.07371 1.09393 1.11500 1.12903 1.13292 1.14474 1.16206 1.17367 1.18503 1.20628 1.23357 1.25246 1.27633 1.29894 1.32680 1.32993 1.35068 1.37259 1.40093 1.40600 1.43768 1.51748 1.53029 1.53322 1.88168 22.27790 22.38197 22.39497 22.44154 22.54294 22.54867 22.55142 22.55414 22.56077 22.56557 22.58874 22.62541 22.63808 22.64763 22.68058 22.68821 22.69347 22.69824 22.75249 22.77170 22.77827 22.79735 31.48002 41.60759 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.318077 -0.015144 0.017252 0.377090 0.310053 0.355280 -0.368229 -0.331535 -0.396862 -0.394297 -0.411329 -0.356515 -0.239379 -0.250518 -0.251919 -0.253693 -0.266516 -0.221227 -0.241990 -0.463293 -0.242319 -0.245209 -0.243274 -0.147213 0.263854 0.233777 0.259470 0.270120 0.276758 0.250854 0.242364 0.219931 0.229523 0.226233 0.228291 0.232051 0.224582 0.227263 0.264326 0.257694 0.232570 0.227734 0.231467 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N C C C C C C C C C C C C C C C C C C C C C C -0.318077 -0.015144 0.017252 0.377090 0.310053 0.355280 -0.104374 -0.097758 -0.137392 -0.124177 -0.134571 -0.105661 0.222916 -0.020995 -0.025686 -0.025402 -0.034464 0.003356 -0.014727 0.058727 -0.009750 -0.017475 -0.011807 -0.147213 0.00000 -1.45846458e+00 2.21364456e-01 4.92055819e-01 2.35347648e+02 -7.38131684e+00 2.35693780e+02 1.82134835e+01 2.21115491e+00 2.29649136e+02 -4.2419 -0.0011 -0.0008 -0.0006 5.2993 9.6071 20.5521 31.8119 47.1740 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.5054 31.7649 47.1712 50.9308 62.7475 69.3527 72.9790 84.9537 99.8954 141.3890 153.0019 212.1505 227.3287 252.9653 256.3562 271.5444 282.0419 309.8698 317.3229 356.9945 374.3816 399.7753 407.2011 417.7095 470.7284 480.0376 521.1632 538.4338 603.5190 615.6013 617.7183 618.7292 627.4364 643.4259 690.9978 701.2574 711.5013 716.8414 755.2874 768.5645 779.0110 802.2741 852.1621 862.8063 869.8755 893.0707 900.8015 912.8429 935.8765 945.7567 950.0100 958.3818 980.0139 988.0467 990.0259 991.3272 992.3325 996.0092 997.8887 1001.7705 1004.3538 1014.6670 1028.7756 1030.6918 1032.3136 1063.8668 1066.0916 1080.1225 1089.3178 1092.4106 1149.4532 1171.7298 1172.7396 1174.8940 1184.2906 1186.3114 1193.0924 1199.2039 1199.8937 1219.2742 1268.5687 1284.3184 1310.0303 1319.6921 1328.5284 1371.8691 1375.3205 1379.4914 1382.0557 1430.3780 1435.1756 1438.3478 1449.9344 1476.7557 1480.9654 1482.8380 1496.2782 1585.2647 1590.5390 1592.4216 1607.8546 1609.3382 1612.4046 2202.7229 2977.6497 3008.1648 3037.5806 3070.9177 3122.9041 3124.0124 3125.2915 3130.9546 3132.0910 3133.2453 3143.8229 3144.8859 3145.7351 3151.9561 3153.7810 3160.5523 3165.3455 3166.4469 3183.4459 4.2255 6.9006 6.0480 4.5918 3.6920 3.4314 3.8033 4.6955 4.1573 2.9069 5.7463 4.6005 4.9008 5.5302 4.5830 4.4320 5.3282 5.4506 5.9178 5.5579 3.6688 2.8236 2.8725 2.9768 4.2325 3.6346 4.8904 4.1814 5.7416 6.3615 6.4063 6.4399 5.5735 5.7735 6.3032 1.8342 1.6365 1.8500 1.7014 2.1642 2.0025 1.1845 1.2548 1.2462 1.2519 3.1803 3.2296 4.5590 1.8477 1.5408 1.8424 3.6853 1.3954 1.4297 5.6964 4.2770 6.0379 1.4629 1.3191 1.3304 1.2985 8.2618 2.4379 2.1295 2.1378 2.7350 1.8373 1.5906 1.6165 1.6127 3.1215 1.0568 1.0607 1.0549 1.1683 1.2469 1.1223 2.6687 1.1311 4.0432 1.1080 1.3710 1.3817 1.3368 1.3329 2.7032 2.1120 5.7018 8.8705 2.2074 2.2421 2.2470 1.0787 2.1750 2.1808 2.1617 1.0814 5.8850 6.2531 6.3108 6.0570 5.9397 6.0600 12.4386 1.0564 1.0582 1.1053 1.1033 1.0845 1.0846 1.0848 1.0877 1.0883 1.0878 1.0925 1.0934 1.0924 1.0955 1.0956 1.0994 1.1013 1.1012 1.0942 0.0010 0.0041 0.0079 0.0070 0.0086 0.0097 0.0119 0.0200 0.0244 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