Gaussian 09 GINC-KIMIK2075 CBGUSER 000228311 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.12779999999998 0 1 AuxInfo=1/0/N:10,11,12,13,5,8,4,6,7,2,3,9,1/E:(1,2)(3,4)/CRV:12.3,13.1/rA:35O1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s2;s3;s5;s1s3s8;s6;s6;s7;s7;s2;s3;s4;s4;s5;s5;s6;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7437.inp" -scrdir="/scratch/" chk=000228311.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228311 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 9 4 5 6 14 4 7 9 15 16 17 8 18 19 10 11 20 12 13 21 9 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.211 1.5428 1.5427 1.5539 1.117 1.5379 1.5526 1.5266 1.1203 1.1075 1.1089 1.5309 1.1074 1.1077 1.5355 1.5352 1.1181 1.5338 1.533 1.1191 1.5144 1.1084 1.1091 1.0956 1.0957 1.0954 1.0953 1.0958 1.0953 1.0958 1.0955 1.0962 1.0973 1.0952 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 4 4 4 7 7 9 2 2 2 3 3 16 2 2 2 8 8 18 2 2 2 10 10 11 3 3 3 12 12 13 5 5 5 9 9 22 1 1 3 6 6 6 24 24 25 6 6 6 27 27 28 7 7 7 30 30 31 7 7 7 33 33 34 2 2 2 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 6 14 6 14 14 7 9 15 9 15 15 3 16 17 16 17 17 8 18 19 18 19 19 10 11 20 11 20 20 12 13 21 13 21 21 9 22 23 22 23 23 3 8 8 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 109.1398 110.9743 108.5744 111.1351 108.6107 108.3374 112.8625 109.1012 108.4727 110.5924 108.0144 107.6375 112.844 109.8076 109.9906 109.1442 109.1434 105.6542 111.6423 110.2787 110.007 109.1957 109.7123 105.8365 111.1522 111.303 108.3748 109.2109 108.3637 108.3456 110.4603 110.8659 108.3111 110.0604 108.3922 108.6792 111.1164 110.6532 110.3592 109.0899 109.7784 105.6951 121.6985 121.6937 116.6075 111.809 111.0845 111.6631 107.1963 107.5693 107.2758 111.8726 111.0701 111.6983 107.1111 107.6019 107.2366 111.7325 111.1233 111.5351 107.2306 107.5376 107.4525 111.7154 111.3424 112.2584 107.2191 106.7809 107.2273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 14 14 14 4 4 4 6 6 6 14 14 14 4 4 4 5 5 5 14 14 14 7 7 7 9 9 9 15 15 15 4 4 4 9 9 9 15 15 15 4 4 7 7 15 15 2 2 2 18 18 18 19 19 19 2 2 2 11 11 11 20 20 20 2 2 2 10 10 10 20 20 20 3 3 3 13 13 13 21 21 21 3 3 3 12 12 12 21 21 21 5 5 22 22 23 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 3 16 17 3 16 17 3 16 17 8 18 19 8 18 19 8 18 19 10 11 20 10 11 20 10 11 20 2 16 17 2 16 17 2 16 17 12 13 21 12 13 21 12 13 21 1 8 1 8 1 8 9 22 23 9 22 23 9 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 3 1 3 1 3 58.5563 -63.4468 -179.3091 -178.6378 59.3591 -56.5033 -59.6729 178.324 62.4616 -57.3738 -178.9554 64.676 179.9165 58.3349 -58.0337 60.8327 -60.749 -177.1176 58.9237 -179.1001 -60.0545 -179.4312 -57.455 61.5907 -60.1837 61.7925 -179.1619 69.8847 -167.7395 -52.7248 -53.4797 68.8961 -176.0892 -170.4646 -48.0888 66.9259 65.6539 -172.0688 -52.9137 -171.8122 -49.5349 69.6202 -54.2609 68.0165 -172.8285 -129.9339 49.8559 105.3621 -74.848 -12.4204 167.3694 52.9896 -68.3591 175.0102 175.1957 53.847 -62.7837 -69.2296 169.4217 52.791 -60.6522 179.6406 59.9305 176.1633 56.4561 -63.254 58.3326 -61.3746 178.9152 62.3488 -178.0193 -58.3449 -174.5565 -54.9245 64.7498 -56.7143 62.9176 -177.408 63.1224 -177.1519 -57.2773 -59.6266 60.0992 179.9737 -178.3594 -58.6337 61.2409 -54.6737 -174.5226 65.2461 67.8363 -52.0126 -172.2438 -173.6071 66.5441 -53.6872 129.4035 -50.3863 -108.3366 71.8735 7.0458 -172.7441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 36924 LenC2= 7158 LenP2D= 24282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.47D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00223 0.00303 0.00326 0.00346 0.00363 0.00498 0.00531 0.00652 0.01716 0.02254 0.03271 0.03425 0.03565 0.03688 0.04208 0.04316 0.04587 0.04668 0.04826 0.04872 0.04957 0.05048 0.05177 0.05311 0.05347 0.05366 0.05378 0.05429 0.05554 0.05556 0.05565 0.05596 0.05679 0.05942 0.06259 0.08171 0.08445 0.08681 0.08896 0.09157 0.10876 0.13820 0.14800 0.15694 0.15885 0.16000 0.16000 0.16000 0.16003 0.16005 0.16008 0.16019 0.16023 0.16029 0.16152 0.16426 0.16793 0.17402 0.18344 0.20970 0.21735 0.23914 0.24989 0.26576 0.27379 0.27638 0.28131 0.28596 0.29030 0.29066 0.29736 0.29886 0.30019 0.30583 0.31481 0.31595 0.31710 0.31788 0.32546 0.32707 0.32814 0.32860 0.32969 0.33227 0.33647 0.34006 0.34151 0.34158 0.34175 0.34181 0.34199 0.34204 0.34206 0.34230 0.34552 0.34827 0.35266 0.84191 RFO step: Lambda=-5.97217678D-07. 1 2 3 0.00117766 0.00000110 0.00000000 0.00000105 0.00000038 0.00000038 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 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 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 2.38367 2.93637 2.93349 2.95659 2.10373 2.94845 2.97058 2.89559 2.09536 2.09896 2.08561 2.93954 2.08757 2.09752 2.92929 2.92846 2.10242 2.92432 2.92587 2.09709 2.88376 2.09765 2.08593 2.08609 2.08952 2.09338 2.08622 2.08962 2.09348 2.09199 2.08980 2.08713 2.09120 2.08944 2.08793 1.90063 1.94787 1.90070 1.95814 1.88693 1.86768 1.99037 1.89364 1.90312 1.93845 1.86767 1.86633 1.99279 1.88504 1.93566 1.89133 1.89891 1.85454 1.96736 1.93247 1.90087 1.89114 1.90320 1.86590 1.95462 1.96079 1.87322 1.90425 1.88489 1.88299 1.94231 1.93357 1.89619 1.91998 1.88296 1.88712 1.94607 1.89576 1.94443 1.89344 1.90108 1.88129 2.13723 2.13155 2.01417 1.96614 1.92778 1.93101 1.87309 1.88545 1.87710 1.96236 1.92671 1.93434 1.87427 1.88524 1.87776 1.93175 1.92392 1.96455 1.87903 1.88591 1.87568 1.93145 1.93015 1.95914 1.88497 1.87066 1.88469 0.98379 -1.12111 3.13651 -3.12817 1.05011 -0.97546 -1.07014 3.10814 1.08258 -0.93893 -3.06058 1.17571 -3.10408 1.05745 -0.98944 1.12370 -0.99795 -3.04485 1.08103 -3.05180 -0.98477 -3.06354 -0.91318 1.15385 -0.99672 1.15363 -3.06252 1.21468 -2.96711 -0.95778 -0.95561 1.14578 -3.12808 -2.98240 -0.88101 1.12832 1.03964 -3.10157 -1.03102 -3.09746 -0.95549 1.11507 -1.06637 1.07561 -3.13702 -2.20672 0.91192 1.87563 -1.28891 -0.15629 2.96235 0.91063 -1.17493 3.03866 3.05556 0.97000 -1.09960 -1.20268 2.99494 0.92534 -1.07516 3.11370 1.03727 3.02608 0.93175 -1.14468 0.98370 -1.11063 3.09612 1.13047 -3.06015 -0.98145 -2.97437 -0.88181 1.19689 -0.93079 1.16178 -3.04271 0.99665 3.07350 -1.11580 -1.15313 0.92372 3.01761 3.07522 -1.13111 0.96278 -1.04318 -3.13122 1.04591 1.11171 -0.97633 -3.08239 -3.11922 1.07592 -1.03013 2.20847 -0.91026 -1.98778 1.17668 0.05558 -3.06314 0.00029 -0.00008 -0.00002 -0.00020 0.00001 -0.00003 0.00002 -0.00005 -0.00001 0.00001 0.00002 -0.00008 -0.00002 0.00001 0.00002 0.00008 0.00000 0.00005 0.00002 -0.00001 0.00001 0.00004 -0.00004 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00005 -0.00014 0.00002 0.00009 -0.00002 0.00002 0.00005 0.00002 -0.00001 -0.00008 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00014 0.00009 0.00001 0.00004 0.00002 -0.00003 0.00005 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00006 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00004 -0.00001 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00005 0.00004 0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00008 0.00007 0.00006 0.00003 0.00002 0.00001 -0.00006 -0.00003 -0.00001 -0.00004 -0.00001 0.00001 -0.00001 0.00002 0.00004 -0.00004 -0.00005 -0.00003 0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00005 0.00000 -0.00002 -0.00003 0.00003 -0.00002 -0.00002 0.00004 -0.00001 0.00000 0.00006 0.00001 0.00006 0.00004 0.00004 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00005 0.00005 0.00004 -0.00003 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00014 -0.00005 0.00004 0.00004 0.00001 -0.00008 0.00013 -0.00017 -0.00001 0.00000 -0.00001 -0.00003 -0.00004 0.00000 -0.00003 0.00003 0.00001 0.00006 -0.00001 0.00000 -0.00010 0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00015 -0.00025 -0.00006 0.00010 0.00004 0.00001 -0.00003 0.00014 0.00008 -0.00021 -0.00001 0.00004 0.00015 -0.00004 -0.00015 -0.00002 0.00005 0.00002 0.00000 0.00001 -0.00001 -0.00010 0.00005 0.00006 -0.00008 0.00017 0.00003 -0.00003 -0.00012 0.00002 -0.00006 0.00010 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0.00102 0.00107 0.00100 0.00098 0.00103 0.00091 0.00090 0.00093 0.00081 0.00080 0.00084 0.00089 0.00088 0.00092 0.00017 -0.00006 -0.00007 -0.00031 -0.00001 -0.00024 0.00005 -0.00014 -0.00012 -0.00069 0.00001 -0.00003 -0.00005 0.00017 -0.00003 0.00003 0.00002 -0.00018 0.00002 0.00002 0.00016 0.00016 -0.00002 0.00009 0.00009 -0.00007 0.00030 0.00007 -0.00003 0.00006 0.00002 0.00002 0.00004 0.00003 0.00004 0.00003 0.00004 -0.00001 -0.00001 0.00004 0.00002 -0.00017 -0.00031 0.00026 0.00007 0.00019 -0.00001 0.00038 -0.00014 -0.00006 -0.00023 0.00006 -0.00002 -0.00005 -0.00032 0.00031 -0.00010 0.00014 0.00001 0.00000 0.00013 -0.00028 0.00001 0.00008 0.00007 -0.00026 0.00003 -0.00011 0.00018 0.00009 0.00007 0.00022 -0.00001 0.00006 -0.00006 -0.00004 -0.00018 0.00058 0.00004 0.00012 -0.00080 -0.00007 0.00010 0.00005 0.00006 -0.00011 0.00022 0.00001 -0.00016 0.00005 -0.00015 0.00002 0.00020 -0.00009 -0.00011 0.00001 -0.00005 0.00003 -0.00013 -0.00004 0.00008 0.00001 0.00005 0.00003 -0.00001 -0.00007 -0.00003 0.00004 0.00004 0.00004 0.00094 0.00134 0.00134 0.00070 0.00109 0.00110 0.00067 0.00106 0.00106 0.00006 -0.00005 -0.00004 0.00053 0.00042 0.00043 0.00038 0.00028 0.00028 0.00231 0.00238 0.00242 0.00192 0.00199 0.00202 0.00218 0.00225 0.00228 -0.00096 -0.00147 -0.00144 -0.00082 -0.00133 -0.00130 -0.00068 -0.00119 -0.00116 -0.00054 -0.00047 -0.00067 -0.00063 -0.00056 -0.00075 -0.00074 -0.00067 -0.00086 -0.00064 -0.00044 -0.00086 -0.00066 -0.00080 -0.00060 -0.00081 -0.00019 -0.00040 -0.00063 -0.00002 -0.00023 -0.00050 0.00012 -0.00010 0.00384 0.00362 0.00368 0.00384 0.00362 0.00369 0.00360 0.00338 0.00345 0.00033 0.00042 0.00033 0.00015 0.00024 0.00016 0.00040 0.00049 0.00041 0.00026 0.00017 0.00023 0.00017 0.00008 0.00014 0.00044 0.00036 0.00041 0.00032 0.00032 0.00034 0.00055 0.00056 0.00057 0.00036 0.00037 0.00039 0.00124 0.00104 0.00112 0.00092 0.00075 0.00055 0.00019 -0.00019 -0.00008 -0.00065 0.00002 -0.00011 0.00007 0.00001 -0.00004 0.00003 0.00001 -0.00021 -0.00001 0.00003 0.00013 0.00019 -0.00001 0.00015 0.00008 -0.00006 0.00019 0.00009 -0.00006 0.00005 0.00001 0.00002 0.00000 0.00003 0.00005 0.00002 0.00003 -0.00003 -0.00004 0.00003 0.00001 -0.00002 -0.00056 0.00021 0.00017 0.00023 0.00000 0.00035 0.00000 0.00001 -0.00044 0.00006 0.00002 0.00010 -0.00036 0.00016 -0.00012 0.00018 0.00003 0.00000 0.00013 -0.00029 -0.00009 0.00013 0.00013 -0.00034 0.00021 -0.00009 0.00015 -0.00002 0.00009 0.00016 0.00009 0.00000 -0.00019 0.00006 -0.00014 0.00059 -0.00006 0.00020 -0.00100 0.00002 0.00020 0.00001 0.00005 -0.00005 0.00012 0.00000 -0.00014 0.00011 -0.00013 0.00005 0.00020 -0.00011 -0.00014 0.00002 -0.00001 0.00004 -0.00021 -0.00003 0.00012 0.00003 0.00005 0.00004 -0.00005 -0.00017 -0.00001 0.00012 0.00007 0.00006 0.00042 0.00078 0.00086 0.00024 0.00059 0.00068 0.00004 0.00039 0.00048 0.00034 0.00036 0.00030 0.00095 0.00097 0.00091 0.00070 0.00073 0.00066 -0.00029 -0.00019 -0.00001 -0.00060 -0.00050 -0.00032 -0.00022 -0.00012 0.00006 -0.00067 -0.00116 -0.00109 -0.00034 -0.00082 -0.00076 -0.00036 -0.00085 -0.00079 0.00148 0.00141 0.00130 0.00140 0.00133 0.00122 0.00121 0.00114 0.00103 -0.00104 -0.00061 -0.00118 -0.00075 -0.00102 -0.00059 -0.00082 0.00009 -0.00024 -0.00072 0.00020 -0.00014 -0.00054 0.00038 0.00004 0.00286 0.00264 0.00268 0.00272 0.00250 0.00254 0.00254 0.00232 0.00236 0.00077 0.00086 0.00075 0.00060 0.00068 0.00057 0.00070 0.00079 0.00068 0.00131 0.00119 0.00130 0.00121 0.00110 0.00121 0.00145 0.00133 0.00144 0.00123 0.00122 0.00127 0.00137 0.00136 0.00141 0.00126 0.00125 0.00130 0.00141 0.00097 0.00105 0.00061 0.00074 0.00031 2.38387 2.93617 2.93341 2.95594 2.10375 2.94834 2.97066 2.89560 2.09532 2.09898 2.08562 2.93934 2.08755 2.09755 2.92943 2.92866 2.10241 2.92447 2.92595 2.09702 2.88395 2.09775 2.08587 2.08614 2.08953 2.09340 2.08622 2.08964 2.09353 2.09202 2.08983 2.08710 2.09116 2.08947 2.08794 1.90061 1.94731 1.90090 1.95830 1.88716 1.86768 1.99071 1.89364 1.90313 1.93801 1.86773 1.86635 1.99289 1.88467 1.93583 1.89121 1.89909 1.85457 1.96736 1.93261 1.90058 1.89104 1.90333 1.86603 1.95428 1.96100 1.87313 1.90441 1.88487 1.88308 1.94247 1.93366 1.89619 1.91978 1.88302 1.88698 1.94666 1.89569 1.94463 1.89244 1.90109 1.88150 2.13724 2.13160 2.01412 1.96626 1.92778 1.93086 1.87319 1.88533 1.87714 1.96256 1.92660 1.93420 1.87430 1.88523 1.87780 1.93154 1.92389 1.96467 1.87906 1.88596 1.87572 1.93140 1.92998 1.95913 1.88508 1.87073 1.88475 0.98422 -1.12034 3.13737 -3.12793 1.05070 -0.97478 -1.07010 3.10853 1.08306 -0.93859 -3.06022 1.17601 -3.10313 1.05843 -0.98853 1.12440 -0.99723 -3.04418 1.08074 -3.05198 -0.98478 -3.06414 -0.91368 1.15352 -0.99695 1.15351 -3.06247 1.21402 -2.96826 -0.95887 -0.95595 1.14496 -3.12884 -2.98276 -0.88186 1.12754 1.04112 -3.10016 -1.02971 -3.09606 -0.95416 1.11629 -1.06515 1.07675 -3.13599 -2.20776 0.91132 1.87445 -1.28966 -0.15731 2.96176 0.90981 -1.17483 3.03842 3.05484 0.97019 -1.09974 -1.20322 2.99532 0.92539 -1.07230 3.11635 1.03994 3.02880 0.93426 -1.14214 0.98624 -1.10830 3.09848 1.13124 -3.05929 -0.98070 -2.97378 -0.88112 1.19747 -0.93009 1.16257 -3.04203 0.99795 3.07469 -1.11450 -1.15191 0.92482 3.01882 3.07667 -1.12978 0.96422 -1.04195 -3.13000 1.04719 1.11308 -0.97498 -3.08097 -3.11796 1.07717 -1.02883 2.20988 -0.90928 -1.98674 1.17729 0.05633 -3.06283 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000293 0.000040 0.005601 0.001178 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.789647e-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 1 2 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 9 4 5 6 14 4 7 9 15 16 17 8 18 19 10 11 20 12 13 21 9 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.2614 1.5539 1.5523 1.5646 1.1132 1.5603 1.572 1.5323 1.1088 1.1107 1.1037 1.5555 1.1047 1.11 1.5501 1.5497 1.1126 1.5475 1.5483 1.1097 1.526 1.11 1.1038 1.1039 1.1057 1.1078 1.104 1.1058 1.1078 1.107 1.1059 1.1045 1.1066 1.1057 1.1049 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 4 4 4 7 7 9 2 2 2 3 3 16 2 2 2 8 8 18 2 2 2 10 10 11 3 3 3 12 12 13 5 5 5 9 9 22 1 1 3 6 6 6 24 24 25 6 6 6 27 27 28 7 7 7 30 30 31 7 7 7 33 33 34 2 2 2 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 6 14 6 14 14 7 9 15 9 15 15 3 16 17 16 17 17 8 18 19 18 19 19 10 11 20 11 20 20 12 13 21 13 21 21 9 22 23 22 23 23 3 8 8 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 108.8983 111.6045 108.902 112.1929 108.1129 107.0103 114.0396 108.4975 109.0405 111.065 107.0098 106.9328 114.1785 108.0046 110.9054 108.3655 108.7994 106.2572 112.7216 110.7224 108.9121 108.3541 109.0454 106.908 111.9913 112.3452 107.3274 109.1057 107.9963 107.8875 111.2862 110.7857 108.6435 110.0065 107.8855 108.1238 111.5014 108.6189 111.4074 108.486 108.9237 107.79 122.4543 122.1287 115.4034 112.6514 110.4537 110.6385 107.3201 108.0284 107.5497 112.435 110.3925 110.8298 107.3879 108.0163 107.5877 110.6811 110.2325 112.5603 107.6606 108.0547 107.4688 110.6641 110.5892 112.2504 108.0005 107.1809 107.9849 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 5 5 5 6 6 6 14 14 14 4 4 4 6 6 6 14 14 14 4 4 4 5 5 5 14 14 14 7 7 7 9 9 9 15 15 15 4 4 4 9 9 9 15 15 15 4 4 7 7 15 15 2 2 2 18 18 18 19 19 19 2 2 2 11 11 11 20 20 20 2 2 2 10 10 10 20 20 20 3 3 3 13 13 13 21 21 21 3 3 3 12 12 12 21 21 21 5 5 22 22 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 3 16 17 3 16 17 3 16 17 8 18 19 8 18 19 8 18 19 10 11 20 10 11 20 10 11 20 2 16 17 2 16 17 2 16 17 12 13 21 12 13 21 12 13 21 1 8 1 8 1 8 9 22 23 9 22 23 9 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 3 1 3 1 56.3673 -64.2351 179.7088 -179.2311 60.1666 -55.8895 -61.3144 178.0833 62.0271 -53.7967 -175.3584 67.3632 -177.8507 60.5876 -56.6907 64.3832 -57.1785 -174.4568 61.9386 -174.855 -56.423 -175.5279 -52.3216 66.1104 -57.1081 66.0983 -175.4697 69.5962 -170.0028 -54.8768 -54.7527 65.6484 -179.2256 -170.879 -50.4779 64.6481 59.5669 -177.707 -59.0729 -177.4714 -54.7453 63.8889 -61.0982 61.6278 -179.738 -126.4357 52.2494 107.4656 -73.8493 -8.9548 169.7303 52.1755 -67.3183 174.1024 175.0704 55.5767 -63.0026 -68.9086 171.5976 53.0183 -61.602 178.4019 59.4309 173.3817 53.3856 -65.5854 56.3618 -63.6343 177.3947 64.7713 -175.3335 -56.2328 -170.419 -50.5238 68.5769 -53.3302 66.5651 -174.3342 57.1038 176.0986 -63.9305 -66.0693 52.9255 172.8964 176.1973 -64.8079 55.1631 -59.7696 -179.4057 59.9265 63.6963 -55.9398 -176.6077 -178.7181 61.6458 -59.022 126.5359 -52.1539 -113.8916 67.4185 3.1847 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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2.568219 3.981053 4.869376 6.124887 1.548302 3.819040 2.981763 6.480083 7.093017 2.536018 0.000000 4.621756 1.113247 2.866476 2.185075 2.173381 2.169384 2.942381 2.848127 3.363312 2.764353 2.845804 3.523066 4.323896 0.000000 2.537547 3.547897 1.108815 2.189213 3.966296 4.763868 2.172634 3.493186 2.137061 5.163719 6.091483 2.787084 2.782583 3.893481 0.000000 3.528436 2.171428 2.181774 1.110719 2.771981 2.796409 3.557869 3.330742 2.775255 3.458381 4.203006 4.046390 4.745989 3.089763 2.442403 0.000000 4.443080 2.203726 2.182266 1.103660 3.500433 2.804665 2.821564 3.987342 3.465409 2.718771 4.280202 2.709945 4.267219 2.545952 2.537732 1.771474 0.000000 4.466000 2.200832 4.017595 3.498861 1.104693 2.849241 4.604899 2.173076 3.485192 4.260064 2.672841 5.674939 5.585611 2.498590 5.016547 3.797483 4.364554 0.000000 3.613262 2.181442 3.445447 2.812388 1.109961 2.792102 4.584032 2.185989 2.860143 4.257759 3.281771 5.620563 5.563086 3.087591 4.180500 2.597580 3.814227 1.779210 0.000000 5.514944 2.173123 4.229745 2.758472 2.849413 1.112555 5.210445 4.263990 4.573968 2.169396 2.167575 5.576224 6.607001 3.074223 4.828716 2.512478 3.064806 3.256268 2.603961 0.000000 3.892976 2.929011 2.194973 2.856820 3.450049 4.331306 1.109730 2.938386 2.822164 4.675327 5.130858 2.163565 2.167418 2.298731 3.086603 3.889955 3.139759 3.984700 4.377439 5.045094 0.000000 3.107529 2.879746 2.886661 3.406913 2.180469 4.320301 2.961066 1.110031 2.152929 5.347171 4.694826 4.382286 3.440670 2.692812 3.886818 4.046454 4.269200 2.461007 3.090908 4.844642 2.363643 0.000000 2.555621 3.546442 3.513696 3.944969 2.211690 4.789980 4.210780 1.103827 2.154005 6.102664 5.117230 5.673591 4.527629 3.870059 4.275980 4.115777 5.009532 2.548755 2.499005 4.945200 3.935925 1.788665 0.000000 6.323698 2.880287 4.209402 2.795000 4.341777 2.222501 4.681788 5.374502 5.278626 1.103910 3.508347 4.313913 6.210034 3.165173 4.631908 3.077337 2.114764 4.869780 4.551805 2.518117 4.666820 5.622283 6.350344 0.000000 7.490438 3.541908 5.590364 4.103479 4.774344 2.196225 6.041350 6.102466 6.391881 1.105725 2.716575 5.827559 7.585380 3.771194 6.176523 4.293459 3.721194 4.943297 4.933894 2.533532 5.765205 6.320875 6.968821 1.779895 0.000000 6.810710 2.834163 4.690951 3.474349 4.251881 2.200116 4.734990 5.304378 5.606436 1.107768 2.820588 4.467551 6.259676 2.557588 5.414112 4.112116 3.032681 4.426733 4.790040 3.099023 4.319672 5.249504 6.292082 1.789608 1.785628 0.000000 6.262656 2.908594 5.406636 4.306341 2.741823 2.219475 6.064512 4.218693 5.262547 3.503793 1.103978 6.747255 7.315705 3.320531 6.309591 4.403921 4.853573 2.179024 2.823541 2.494087 5.472160 4.537585 4.624162 4.385564 3.708548 3.868756 0.000000 7.464697 3.543726 6.124224 4.768615 4.064855 2.195094 6.662272 5.570605 6.381181 2.693407 1.105777 6.960258 8.087757 3.814275 6.945832 4.903136 4.931127 3.728904 4.176590 2.550642 6.112540 5.799242 6.170654 3.708018 2.413827 3.075569 1.780767 0.000000 6.729047 2.818537 5.349696 4.290832 3.293366 2.202204 5.567627 4.566211 5.549307 2.849024 1.107823 6.001094 6.900534 2.631009 6.332289 4.775672 4.552239 2.776446 3.860333 3.098009 4.812197 4.500506 5.236876 3.883891 3.151732 2.696771 1.789571 1.786147 0.000000 4.840585 4.565682 2.804623 3.429516 5.540453 5.579393 2.197785 5.212333 4.216286 5.309203 6.889609 1.107036 2.838791 4.372518 2.560605 4.143407 2.941528 6.401182 6.069530 5.979923 3.092871 5.115084 6.185233 4.648608 6.316214 5.160303 7.445525 7.633163 6.848939 0.000000 5.553565 4.759808 3.536628 4.144553 5.722635 5.819475 2.191190 5.338002 4.740921 5.503526 6.851364 1.105874 2.724521 4.153604 3.774696 5.122374 3.739013 6.347818 6.513328 6.501296 2.532865 4.874116 6.335554 5.122972 6.524583 5.006018 7.459385 7.633874 6.524307 1.786421 0.000000 5.295812 3.495163 2.886833 2.829788 4.760008 4.291071 2.219454 4.827791 4.309219 3.824817 5.473814 1.104462 3.515191 3.076449 3.229237 3.784661 2.148757 5.441481 5.428525 4.917890 2.504091 4.621060 5.915096 3.351325 4.833889 3.476202 6.177225 6.155252 5.318554 1.789760 1.782157 0.000000 3.436886 5.241514 2.816558 4.290813 5.503409 6.673619 2.197976 4.469918 3.320405 6.970412 7.785969 2.818580 1.106616 5.085932 2.574909 4.887310 4.497804 6.338648 6.040031 7.022345 3.095915 4.304155 5.115848 6.543270 8.061075 6.856842 8.012608 8.744816 7.704815 2.672351 3.096751 3.861620 0.000000 4.465804 5.333066 3.535301 4.811167 5.649193 6.769115 2.196322 4.635786 4.005327 6.986978 7.647823 2.753874 1.105685 4.815384 3.787665 5.677270 4.959010 6.244071 6.448708 7.370673 2.521081 4.045994 5.341164 6.755543 8.084461 6.604306 7.939768 8.627488 7.313705 3.168462 2.476996 3.752979 1.789795 0.000000 2.886176 4.763249 2.841233 4.293726 4.631146 6.316351 2.216652 3.327963 2.644079 6.909388 7.147123 3.515601 1.104887 4.515179 3.174736 4.961006 4.819344 5.275606 5.300019 6.757080 2.528360 2.938218 3.821413 6.753789 8.005543 6.739989 7.206836 8.199422 6.964475 3.863479 3.746888 4.392309 1.779806 1.788219 0.000000 1.1036233 0.5213367 0.4057117 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= 172 172 172 172 172 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 7503 NPrTT= 36924 LenC2= 7142 LenP2D= 24141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.50D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -544.559635794554 -544.703850493580 -0.144214699026 -544.894190655726 -0.190340162146 -544.468978624802 0.425212030924 -544.898831696915 -0.429853072113 -544.946287108427 -0.047455411511 -544.946297553824 -0.000010445397 -544.946308070327 -0.000010516504 -544.946493321256 -0.000185250929 -544.946493528129 -0.000000206873 -544.946493535941 -0.000000007812 -544.946493682402 -0.000000146461 -544.946493691255 -0.000000008853 -544.946493691397 -0.000000000142 -544.946493691416 -0.000000000019 -544.946493691 15 5.425467048463e+02 -3.017345937520e+03 1.054221777832e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 402653184 MDV= 286633724 LenX= 286633724 LenY= 286603007 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.79095074e-01 -6.85391805e-01 -5.59843058e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.057358843 0.038340057 0.035560543 0.004682100 0.001986177 0.004955544 -0.001695321 -0.001801693 0.008701151 0.004015524 -0.007730862 0.001733909 0.007607136 0.000118247 -0.006975050 -0.000252714 -0.000982240 -0.001025587 0.001150029 -0.000477294 -0.005589704 -0.001430741 0.011263770 -0.007451729 0.041586128 -0.031022768 -0.025726189 0.001590111 -0.001347590 0.005218741 0.003254416 0.004125270 0.001982720 0.003816729 -0.002224148 -0.001495494 -0.002994542 0.001041955 -0.002887153 0.002912868 0.001902049 0.002269975 0.000866665 0.003011421 -0.006929032 0.001697437 0.002398980 0.000191448 -0.001739521 0.003574715 0.000274029 -0.002216479 -0.000288581 0.000331116 -0.000328251 -0.001118908 0.002269604 -0.001927853 -0.001425442 -0.003134813 -0.004461044 -0.001806136 0.003707869 0.001757670 -0.003214102 -0.000447174 -0.002501048 -0.002908179 0.002246435 -0.001187821 -0.003120929 0.004286749 0.006566969 -0.000438434 0.001319050 -0.002061631 -0.002602426 -0.007310947 0.000821464 0.005550939 -0.000654647 0.006282278 -0.001523863 0.001871008 -0.002710319 -0.003971415 -0.006400754 -0.004768980 0.000390593 0.005598598 -0.001653971 -0.003373833 -0.005596411 0.004631049 -0.003071422 0.000904525 -0.002136388 -0.000470298 0.005669829 -0.001193622 -0.004880635 -0.005177629 -0.000619486 0.006097028 -0.002290530 0.057358843 0.010122634 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -544.954344059889 -544.954399775655 -0.000055715766 -544.954397925020 0.000001850635 -544.954628102573 -0.000230177553 -544.954628384792 -0.000000282219 -544.954628322194 0.000000062599 -544.954628552752 -0.000000230558 -544.954628568669 -0.000000015917 -544.954628568775 -0.000000000106 -544.954628568780 -0.000000000005 -544.954628568788 -0.000000000008 -544.954628569 11 5.419709065264e+02 -2.995079323762e+03 1.043445130193e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 402653184 MDV= 286633724 LenX= 286633724 LenY= 286603007 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= 15225 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 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 -18.746419 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5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13254 0.85913 0.97742 0.86131 1.02909 1.25166 1.08441 0.28649 0.37095 0.34678 1.17435 0.81410 0.72167 0.57424 0.86081 0.86163 0.88257 0.01926 0.00794 0.07915 1.17433 0.81397 0.72006 0.65040 0.87672 0.85741 0.89180 0.04058 0.01771 0.10149 1.17428 0.81412 0.71771 0.69364 0.84736 0.92522 0.88660 0.06284 0.24767 0.16819 1.17430 0.81419 0.72150 0.65201 0.85361 0.87850 0.92306 0.09257 0.11626 0.23642 1.17436 0.81412 0.72323 0.56246 0.85064 0.85929 0.88836 0.04452 0.02223 0.09359 1.17437 0.81416 0.72461 0.56220 0.87228 0.84860 0.87573 0.04590 0.04691 0.11967 1.17425 0.81413 0.72298 0.65890 0.86409 0.92670 0.89238 0.08624 0.22544 0.17089 1.17470 0.81375 0.79296 0.38104 0.76723 0.89881 0.76246 0.09156 0.05535 0.11992 1.17426 0.81429 0.72427 0.70198 0.91559 0.86928 0.91650 0.23314 0.14534 0.24042 1.17426 0.81430 0.72357 0.70709 0.89668 0.91385 0.89162 0.20018 0.22981 0.18935 1.17426 0.81429 0.72434 0.70187 0.92003 0.86602 0.91623 0.23663 0.14329 0.22968 1.17425 0.81428 0.72357 0.70784 0.86389 0.92300 0.91822 0.13560 0.22842 0.22611 0.51586 0.28973 0.51235 0.25406 0.51250 0.27512 0.51738 0.26163 0.51698 0.25545 0.51278 0.27675 0.51579 0.28661 0.51868 0.27309 0.50847 0.26919 0.50991 0.25046 0.51395 0.26378 0.51103 0.27495 0.50987 0.28410 0.51398 0.25821 0.51102 0.27665 0.51008 0.28303 0.50969 0.27540 0.51036 0.27287 0.51342 0.26493 0.50899 0.27525 0.51115 0.28001 0.51210 0.25373 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.199788 0.004279 -0.144464 -0.537636 -0.462429 -0.032801 -0.084422 -0.535992 0.142211 -0.735085 -0.740702 -0.726634 -0.715173 0.194405 0.233590 0.212384 0.220991 0.227573 0.210467 0.197592 0.208236 0.222335 0.239626 0.222263 0.214017 0.206029 0.227811 0.212333 0.206888 0.214909 0.216772 0.221647 0.215759 0.208837 0.234173 0.00000 1.02731915e+00 -7.85545850e-01 -6.18921065e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6112 -1.9967 -1.5731 3.6441 -88.9256 -86.2257 -82.5459 7.9373 4.7585 -3.6012 -3.0265 -0.3266 3.3531 7.9373 4.7585 -3.6012 6.2573 13.9722 2.0507 7.0135 -15.6075 -7.1196 -3.6277 1.7077 -7.3328 9.9645 -2603.0750 -1152.4521 -360.1354 19.3131 38.8582 10.5344 -9.4160 4.9920 3.9402 -657.1762 -499.3068 -248.7356 -21.2140 22.0624 5.1368 0 -544.9546286 2.4E-9 6.392E-5 -2.250151,-0.2428276,2.4929786,5.901211,3.5378208,-2.6774357 C01 [X(C12H22O1)] 1.0273192 -0.7855458 -0.6189211 @ -0.000206215 0.000154200 0.000138869 0.000078257 0.000023981 0.000059418 0.000095386 0.000022355 0.000083065 0.000037724 -0.000020920 -0.000045612 -0.000046306 0.000027055 -0.000078127 -0.000183301 0.000040631 -0.000016868 0.000004208 0.000079322 -0.000016523 0.000175043 0.000152125 0.000091181 0.000114933 -0.000255242 -0.000246626 -0.000020359 -0.000044495 0.000039220 0.000071470 0.000068689 -0.000033447 0.000025473 -0.000088822 -0.000005766 -0.000093379 0.000013157 0.000005665 0.000015255 -0.000016953 -0.000010526 0.000014820 -0.000003693 -0.000004719 0.000011487 0.000034901 -0.000014490 0.000028699 -0.000007071 0.000019589 -0.000036047 -0.000009161 -0.000010795 0.000019106 -0.000026467 0.000018260 -0.000006053 -0.000002144 0.000000144 -0.000017186 0.000006963 0.000009243 -0.000047113 -0.000093865 0.000010618 0.000010436 -0.000032999 0.000015511 -0.000046073 -0.000017078 -0.000007006 -0.000009888 0.000005198 0.000002569 -0.000006584 0.000006483 0.000003518 0.000016877 -0.000023666 -0.000004204 -0.000006700 -0.000021621 0.000001746 -0.000014859 -0.000007951 -0.000008989 -0.000015412 0.000023416 0.000002161 -0.000005362 0.000009684 -0.000001111 -0.000029871 0.000001243 0.000000714 0.000028724 0.000012739 -0.000005187 0.000026409 -0.000007468 0.000004891 0.000016401 -0.000002529 0.000003611 160.12779999999998 AuxInfo=1/0/N:10,11,12,13,5,8,4,6,7,2,3,9,1/E:(1,2)(3,4)/CRV:12.3,13.1/rA:35O1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s2;s3;s5;s1s3s8;s6;s6;s7;s7;s2;s3;s4;s4;s5;s5;s6;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000228311 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:10,11,12,13,5,8,4,6,7,2,3,9,1/E:(1,2)(3,4)/CRV:12.3,13.1/rA:35O1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s2;s3;s5;s1s3s8;s6;s6;s7;s7;s2;s3;s4;s4;s5;s5;s6;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26329.inp" -scrdir="/scratch/" chk=000228311-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 000228311 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000260 0.000066 0.017128 0.005087 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.672098e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 864.7086505584 174 400 174 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:10,11,12,13,5,8,4,6,7,2,3,9,1/E:(1,2)(3,4)/CRV:12.3,13.1/rA:35O1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s2;s3;s5;s1s3s8;s6;s6;s7;s7;s2;s3;s4;s4;s5;s5;s6;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.176636 0.000000 2.452215 2.614353 0.000000 3.536326 1.553859 1.560250 0.000000 3.568298 1.552336 3.022258 2.527200 0.000000 5.546076 1.564558 3.993725 2.579259 2.586962 0.000000 3.452254 3.271131 1.571965 2.627493 3.848491 4.672756 0.000000 2.442794 2.587440 2.585114 2.963926 1.555540 3.980176 3.240400 0.000000 1.261386 2.990147 1.532280 2.509831 2.547262 4.442926 2.559384 1.526020 0.000000 6.520107 2.582061 4.532736 3.095534 3.963781 1.550116 4.936405 5.169138 5.390238 0.000000 6.474581 2.587063 5.199553 3.961880 3.018262 1.549675 5.718636 4.493035 5.367548 2.525247 0.000000 4.773403 3.929186 2.575259 3.114047 4.933033 5.003272 1.547482 4.646208 3.930603 4.777081 6.172765 0.000000 3.404337 4.641563 2.568219 3.981053 4.869376 6.124887 1.548302 3.819040 2.981763 6.480083 7.093017 2.536018 0.000000 4.621756 1.113247 2.866475 2.185076 2.173381 2.169385 2.942381 2.848127 3.363312 2.764354 2.845804 3.523066 4.323896 0.000000 2.537548 3.547898 1.108816 2.189213 3.966297 4.763868 2.172634 3.493186 2.137061 5.163720 6.091483 2.787083 2.782583 3.893481 0.000000 3.528437 2.171428 2.181774 1.110719 2.771981 2.796410 3.557870 3.330742 2.775255 3.458381 4.203005 4.046390 4.745989 3.089764 2.442403 0.000000 4.443080 2.203726 2.182266 1.103660 3.500433 2.804665 2.821564 3.987342 3.465410 2.718772 4.280202 2.709945 4.267219 2.545952 2.537732 1.771473 0.000000 4.466000 2.200832 4.017595 3.498861 1.104693 2.849241 4.604899 2.173076 3.485192 4.260064 2.672840 5.674939 5.585612 2.498590 5.016548 3.797483 4.364554 0.000000 3.613262 2.181442 3.445447 2.812388 1.109961 2.792102 4.584032 2.185989 2.860143 4.257760 3.281771 5.620563 5.563086 3.087591 4.180500 2.597580 3.814227 1.779210 0.000000 5.514944 2.173123 4.229744 2.758472 2.849413 1.112555 5.210445 4.263989 4.573968 2.169396 2.167575 5.576224 6.607001 3.074223 4.828716 2.512478 3.064806 3.256268 2.603961 0.000000 3.892977 2.929011 2.194973 2.856820 3.450049 4.331307 1.109730 2.938386 2.822163 4.675328 5.130859 2.163565 2.167418 2.298731 3.086603 3.889955 3.139759 3.984700 4.377439 5.045094 0.000000 3.107529 2.879746 2.886661 3.406913 2.180469 4.320300 2.961066 1.110031 2.152928 5.347171 4.694826 4.382286 3.440671 2.692811 3.886818 4.046455 4.269200 2.461007 3.090907 4.844642 2.363643 0.000000 2.555621 3.546442 3.513696 3.944968 2.211690 4.789980 4.210779 1.103826 2.154005 6.102664 5.117230 5.673591 4.527629 3.870059 4.275979 4.115777 5.009531 2.548755 2.499004 4.945200 3.935925 1.788664 0.000000 6.323698 2.880287 4.209402 2.795000 4.341777 2.222501 4.681789 5.374502 5.278627 1.103910 3.508347 4.313913 6.210034 3.165174 4.631908 3.077337 2.114764 4.869780 4.551806 2.518118 4.666820 5.622283 6.350344 0.000000 7.490438 3.541908 5.590364 4.103479 4.774344 2.196225 6.041350 6.102466 6.391882 1.105725 2.716576 5.827559 7.585381 3.771195 6.176524 4.293459 3.721195 4.943297 4.933895 2.533533 5.765205 6.320876 6.968821 1.779895 0.000000 6.810709 2.834162 4.690950 3.474349 4.251881 2.200115 4.734990 5.304378 5.606435 1.107768 2.820588 4.467551 6.259676 2.557588 5.414111 4.112115 3.032680 4.426733 4.790040 3.099023 4.319672 5.249504 6.292081 1.789608 1.785628 0.000000 6.262656 2.908593 5.406635 4.306340 2.741822 2.219475 6.064512 4.218692 5.262547 3.503793 1.103978 6.747255 7.315705 3.320531 6.309591 4.403920 4.853573 2.179024 2.823541 2.494087 5.472160 4.537584 4.624161 4.385563 3.708548 3.868756 0.000000 7.464697 3.543726 6.124224 4.768615 4.064855 2.195094 6.662272 5.570605 6.381181 2.693407 1.105777 6.960258 8.087758 3.814275 6.945832 4.903136 4.931127 3.728904 4.176590 2.550643 6.112540 5.799242 6.170654 3.708019 2.413827 3.075569 1.780767 0.000000 6.729047 2.818537 5.349695 4.290832 3.293366 2.202204 5.567627 4.566211 5.549307 2.849025 1.107823 6.001094 6.900535 2.631009 6.332289 4.775672 4.552239 2.776445 3.860333 3.098009 4.812197 4.500506 5.236875 3.883892 3.151733 2.696772 1.789571 1.786147 0.000000 4.840586 4.565682 2.804622 3.429516 5.540454 5.579393 2.197785 5.212333 4.216286 5.309203 6.889609 1.107036 2.838791 4.372518 2.560605 4.143407 2.941529 6.401182 6.069530 5.979923 3.092872 5.115085 6.185232 4.648608 6.316215 5.160303 7.445525 7.633163 6.848939 0.000000 5.553566 4.759809 3.536628 4.144554 5.722635 5.819475 2.191191 5.338003 4.740921 5.503527 6.851364 1.105874 2.724521 4.153604 3.774696 5.122374 3.739014 6.347819 6.513329 6.501296 2.532865 4.874117 6.335554 5.122972 6.524583 5.006018 7.459385 7.633874 6.524307 1.786421 0.000000 5.295813 3.495163 2.886833 2.829789 4.760008 4.291071 2.219455 4.827791 4.309219 3.824817 5.473814 1.104462 3.515191 3.076449 3.229237 3.784661 2.148757 5.441481 5.428525 4.917890 2.504092 4.621060 5.915096 3.351324 4.833889 3.476202 6.177224 6.155252 5.318554 1.789761 1.782157 0.000000 3.436886 5.241515 2.816559 4.290813 5.503410 6.673620 2.197976 4.469918 3.320404 6.970413 7.785970 2.818580 1.106615 5.085932 2.574909 4.887310 4.497804 6.338648 6.040031 7.022345 3.095915 4.304156 5.115847 6.543271 8.061076 6.856842 8.012608 8.744817 7.704816 2.672351 3.096752 3.861621 0.000000 4.465804 5.333066 3.535301 4.811167 5.649194 6.769115 2.196322 4.635786 4.005326 6.986978 7.647823 2.753875 1.105685 4.815384 3.787665 5.677270 4.959011 6.244071 6.448708 7.370673 2.521081 4.045994 5.341163 6.755543 8.084462 6.604306 7.939768 8.627488 7.313705 3.168463 2.476997 3.752980 1.789796 0.000000 2.886177 4.763250 2.841233 4.293726 4.631147 6.316351 2.216651 3.327963 2.644079 6.909389 7.147123 3.515600 1.104887 4.515178 3.174736 4.961006 4.819344 5.275606 5.300019 6.757080 2.528360 2.938218 3.821413 6.753789 8.005543 6.739988 7.206836 8.199422 6.964475 3.863478 3.746888 4.392310 1.779805 1.788218 0.000000 C12H22O 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 0 160.12779999999998 AuxInfo=1/0/N:10,11,12,13,5,8,4,6,7,2,3,9,1/E:(1,2)(3,4)/CRV:12.3,13.1/rA:35O1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s2;s3;s5;s1s3s8;s6;s6;s7;s7;s2;s3;s4;s4;s5;s5;s6;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1036234 0.5213367 0.4057117 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= 7503 NPrTT= 36924 LenC2= 7142 LenP2D= 24141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.50D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -544.583785944095 -544.719586017882 -0.135800073787 -544.869108439734 -0.149522421853 -544.071966174879 0.797142264855 -544.858612391944 -0.786646217065 -544.954259310719 -0.095646918775 -544.954386589721 -0.000127279001 -544.954470677713 -0.000084087992 -544.954473554692 -0.000002876979 -544.954646981916 -0.000173427224 -544.954647433533 -0.000000451617 -544.954647400706 0.000000032827 -544.954647446020 -0.000000045314 -544.954647450478 -0.000000004458 -544.954647450721 -0.000000000243 -544.954647450723 -0.000000000003 -544.954647450741 -0.000000000018 -544.954647451 17 5.419708273228e+02 -2.995079232057e+03 1.043445106726e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699357. IVT= 111832 IEndB= 111832 NGot= 939524096 MDV= 823504340 LenX= 823504340 LenY= 823473623 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118597612. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.27D-15 1.00D-09 XBig12= 1.27D+02 3.01D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.27D-15 1.00D-09 XBig12= 2.75D+01 1.65D+00. 105 vectors produced by pass 2 Test12= 6.27D-15 1.00D-09 XBig12= 2.51D-02 1.35D-02. 105 vectors produced by pass 3 Test12= 6.27D-15 1.00D-09 XBig12= 4.02D-06 1.64D-04. 42 vectors produced by pass 4 Test12= 6.27D-15 1.00D-09 XBig12= 3.43D-10 2.57D-06. 3 vectors produced by pass 5 Test12= 6.27D-15 1.00D-09 XBig12= 1.67D-14 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 465 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.633 -2.756 129.736 2.620 0.557 108.046 213.305 -12.602 206.322 12.732 -9.208 196.463 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2037.100S Sat Jan 6 21:25:00 2018 -18.74642 -9.97730 -9.91119 -9.90569 -9.90471 -9.90454 -9.90036 -9.90028 -9.89644 -9.88613 -9.88407 -9.88364 -9.88055 -0.94040 -0.76710 -0.73161 -0.70468 -0.66845 -0.63971 -0.61564 -0.61357 -0.56224 -0.54342 -0.51714 -0.50110 -0.46792 -0.42109 -0.41107 -0.40846 -0.40408 -0.38436 -0.38020 -0.37852 -0.36787 -0.35091 -0.34380 -0.34206 -0.33829 -0.33601 -0.32582 -0.32190 -0.30755 -0.30305 -0.30076 -0.29455 -0.29044 -0.28157 -0.26918 -0.26445 -0.26298 -0.18583 -0.05842 0.07033 0.07634 0.08647 0.08839 0.09822 0.10402 0.10564 0.11943 0.12230 0.12629 0.13331 0.13926 0.14723 0.15345 0.15483 0.15761 0.15936 0.16472 0.17010 0.17353 0.17607 0.18394 0.18820 0.19317 0.20309 0.20834 0.21215 0.21489 0.22457 0.22811 0.23224 0.24511 0.25584 0.26613 0.28185 0.28632 0.29654 0.30124 0.30657 0.31926 0.32341 0.32753 0.33729 0.34183 0.34546 0.35862 0.36825 0.37268 0.37888 0.39053 0.40143 0.41220 0.42575 0.43341 0.45364 0.46344 0.47725 0.49080 0.50580 0.50653 0.51176 0.52181 0.54281 0.55367 0.58424 0.58907 0.60661 0.65300 0.70669 0.72106 0.75924 0.76293 0.80331 0.84772 0.85734 0.87665 0.89868 0.90542 0.94325 0.95988 0.97444 0.97952 1.02574 1.03634 1.05215 1.05647 1.06464 1.08205 1.09822 1.10085 1.11869 1.12448 1.12730 1.14343 1.15554 1.16002 1.18600 1.18744 1.20665 1.23920 1.26009 1.27811 1.32938 1.34491 1.34789 1.39587 1.49135 1.50573 1.70924 22.41935 22.51752 22.56473 22.60666 22.62952 22.63992 22.65264 22.66187 22.67070 22.67698 22.69171 22.71114 41.56100 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.199795 0.004307 -0.144503 -0.537738 -0.462362 -0.032774 -0.084459 -0.536074 0.142269 -0.735063 -0.740748 -0.726594 -0.715172 0.194392 0.233598 0.212413 0.221017 0.227572 0.210460 0.197587 0.208246 0.222360 0.239633 0.222257 0.214014 0.206019 0.227819 0.212337 0.206895 0.214902 0.216771 0.221645 0.215762 0.208836 0.234173 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.199795 0.198699 0.089094 -0.104308 -0.024329 0.164812 0.123787 -0.074082 0.142269 -0.092774 -0.093696 -0.073277 -0.056401 0.00000 -1.01151123e+00 8.11385022e-01 -6.11524589e-01 1.46632654e+02 -2.75637677e+00 1.29735651e+02 2.62037782e+00 5.57387266e-01 1.08045978e+02 -14.8159 -2.1775 0.0006 0.0008 0.0010 9.6448 43.6213 47.0298 62.8288 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.2106 46.9876 62.7103 84.7054 136.2441 160.2127 173.6146 193.8441 215.9972 222.7409 232.2713 281.4175 295.5260 327.3773 354.5222 382.6656 394.9404 400.4084 428.9614 458.3801 489.1526 513.7491 579.1087 700.7202 737.6788 782.5902 825.1248 854.6459 875.3642 904.5576 914.1763 918.2170 937.7947 948.5820 957.5203 959.2072 965.6162 1028.5935 1048.9407 1083.6503 1091.8529 1100.8268 1125.8290 1137.2704 1163.6915 1167.4766 1172.5060 1185.7214 1238.0620 1243.5037 1257.5161 1265.0108 1272.7655 1296.4905 1308.4826 1311.5379 1320.7499 1323.1313 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