Gaussian 09 GINC-KIMIK2028 CBGUSER 000090399 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 238.17669999999987 0 1 AuxInfo=1/0/N:18,14,15,17,19,10,11,13,16,5,4,6,7,9,12,8,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,19.1/rA:36O1ONCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s1s5;s8;s7;s7;s2s9;s9;s10;s11;s12;s13;s14s15;s16s17;s4;s4;s5;s5;s6;s6;s3;s10;s11;s13;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4482.inp" -scrdir="/scratch/" chk=000090399.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000090399 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 8 12 36 4 6 26 5 20 21 8 22 23 7 24 25 10 11 9 12 13 14 27 15 28 16 17 29 18 30 18 31 19 32 19 33 34 35 1.2472 1.3628 0.9726 1.4584 1.4559 1.02 1.5286 1.097 1.0971 1.5397 1.0966 1.0966 1.5057 1.0981 1.098 1.3879 1.3879 1.4563 1.3948 1.3948 1.395 1.0863 1.3949 1.0864 1.395 1.3949 1.0864 1.3947 1.0861 1.3949 1.0861 1.3949 1.0868 1.3947 1.0862 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 6 3 3 3 5 5 20 4 4 4 8 8 22 3 3 3 7 7 24 6 6 10 1 1 5 8 8 12 7 7 14 7 7 15 2 2 9 9 9 17 10 10 18 11 11 18 12 12 19 13 13 19 14 14 15 16 16 17 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 36 6 26 26 5 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 10 11 11 5 9 9 12 13 13 14 27 27 15 28 28 9 16 16 17 29 29 18 30 30 18 31 31 19 32 32 19 33 33 15 34 34 17 35 35 109.0777 110.8922 109.2398 109.6532 111.1041 110.2553 109.9895 108.9299 109.1924 107.2798 113.2493 108.4988 110.231 108.9259 107.3274 108.5053 111.8708 110.6055 110.2984 108.998 108.808 106.0733 119.4944 119.4997 121.0059 119.4129 120.6814 119.9057 120.8854 119.1078 120.0069 119.4935 121.0998 119.4066 119.4987 121.107 119.3942 120.9032 119.1015 119.9953 119.9964 121.8081 118.1877 119.9985 120.0032 119.9984 119.996 120.0098 119.9942 119.9972 120.8007 119.202 120.003 120.024 119.9726 120.0074 119.9956 119.997 120.0012 120.0098 119.989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 6 6 6 26 26 26 4 4 4 26 26 26 3 3 3 20 20 20 21 21 21 4 4 22 22 23 23 3 3 24 24 25 25 6 6 11 11 6 6 10 10 1 1 5 5 8 8 13 13 8 8 12 12 7 7 27 27 7 7 28 28 2 2 9 9 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 33 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 12 12 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 9 16 5 20 21 5 20 21 7 24 25 7 24 25 8 22 23 8 22 23 8 22 23 1 9 1 9 1 9 10 11 10 11 10 11 14 27 14 27 15 28 15 28 12 13 12 13 2 16 2 16 17 29 17 29 18 30 18 30 18 31 18 31 19 32 19 32 19 33 19 33 15 34 15 34 14 34 14 34 17 35 17 35 16 35 16 35 -179.9881 -0.0282 -178.1938 60.9369 -57.1723 -57.2289 -178.0982 63.7926 -179.6594 58.6266 -58.4025 59.6202 -62.0938 -179.123 178.9841 -59.9527 58.7324 -59.3694 61.6938 -179.6211 57.4951 178.5583 -62.7565 -29.0174 151.0205 -149.8393 30.1987 92.873 -87.089 -90.0176 90.0043 32.6164 -147.3616 147.868 -32.1101 -179.9736 0.1303 0.0041 -179.8921 179.9833 -0.1238 0.0056 179.8985 30.0408 -149.9687 -149.9976 29.9929 -0.0361 -179.9957 179.9734 0.0139 179.9899 1.0267 -0.0195 -178.9827 -0.0057 -179.9688 179.8922 -0.0709 -0.0137 179.9635 -179.9085 0.0687 -179.9598 0.0097 0.0004 179.97 0.0108 -179.7568 179.0111 -0.7564 -0.0024 -179.9799 179.9607 -0.0168 0.0122 179.9897 -179.9651 0.0124 -0.0091 179.9365 -179.9792 -0.0335 0.0035 -179.9421 179.7712 -0.1744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 56395 LenC2= 8929 LenP2D= 28444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.45D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00135 0.00349 0.00394 0.00425 0.00670 0.01588 0.01783 0.01915 0.02016 0.02147 0.02152 0.02155 0.02156 0.02157 0.02157 0.02158 0.02159 0.02165 0.02168 0.02182 0.02198 0.02201 0.02235 0.02310 0.02386 0.03550 0.04444 0.04563 0.05116 0.05370 0.05496 0.06628 0.09050 0.09242 0.09951 0.11712 0.12611 0.13075 0.13491 0.15114 0.15726 0.15990 0.15997 0.16000 0.16001 0.16005 0.16034 0.16126 0.16581 0.21169 0.21877 0.21941 0.21999 0.22057 0.22388 0.22658 0.23150 0.23441 0.23845 0.24480 0.25025 0.25244 0.28384 0.29464 0.31135 0.32304 0.33304 0.33856 0.33911 0.33945 0.34026 0.34061 0.35022 0.35201 0.35235 0.35246 0.35259 0.35263 0.35265 0.35267 0.35352 0.36775 0.37092 0.38402 0.40897 0.42328 0.42815 0.43110 0.44338 0.44629 0.45676 0.46321 0.46505 0.46769 0.47027 0.48352 0.51057 0.51209 0.52185 0.55365 0.84610 RFO step: Lambda=-9.94823098D-09. 1 2 0.00089386 0.00000039 0.00000018 0.00000001 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 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 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 2.38931 2.63554 1.87497 2.79574 2.79704 1.94723 2.90462 2.08858 2.10986 2.90917 2.09590 2.09659 2.88184 2.11390 2.09778 2.67814 2.68072 2.84023 2.70853 2.69325 2.67239 2.07410 2.66934 2.06965 2.68260 2.65919 2.06686 2.67177 2.07137 2.67444 2.07179 2.65912 2.07582 2.67361 2.06795 2.07115 2.06986 1.92265 1.99500 1.95448 1.93689 1.91972 1.89516 1.98127 1.90517 1.91007 1.85010 1.96301 1.88812 1.92851 1.91509 1.91207 1.85368 1.95658 1.97519 1.86463 1.90377 1.91069 1.84877 2.10344 2.10535 2.07416 2.09042 2.13976 2.05294 2.14330 2.09572 2.04406 2.10726 2.08574 2.09019 2.10368 2.06586 2.11363 2.08228 2.09772 2.10304 2.13863 2.07368 2.07078 2.09570 2.09209 2.09537 2.09946 2.09137 2.09236 2.10678 2.08302 2.09339 2.08168 2.09953 2.10197 2.08607 2.09795 2.09916 2.09212 2.08910 2.10196 -3.11100 0.01223 3.07308 0.98932 -1.06345 -0.98842 -3.07217 1.15824 -3.05853 1.06242 -0.96548 0.99395 -1.16828 3.08701 -3.06786 -0.94984 1.07257 -0.99022 1.12780 -3.13298 1.02740 -3.13776 -1.11536 0.13852 -3.01521 -1.96403 1.16542 2.29050 -0.86323 -2.49986 0.66555 -0.29823 2.86718 1.71736 -1.40042 -3.10666 0.03431 0.01153 -3.13068 3.11092 -0.03685 -0.00725 3.12817 -0.22910 2.89666 2.92501 -0.23242 -0.04079 3.11923 3.11620 -0.00697 -3.11463 0.01224 0.01201 3.13888 -0.00781 3.14020 3.13440 -0.00077 -0.00076 -3.14000 -3.13600 0.00794 -3.12489 0.01689 -0.00189 3.13989 -0.00796 3.13151 -3.13485 0.00462 -0.00036 -3.13836 3.13480 -0.00320 0.00461 -3.14058 -3.13934 -0.00134 0.00625 -3.13706 -3.13553 0.00435 -0.00144 -3.14130 -3.14091 0.00241 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 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0.00004 0.00003 0.00001 0.00003 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00004 0.00004 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00004 -0.00005 -0.00004 -0.00003 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00003 -0.00003 -0.00007 0.00000 0.00001 0.00001 0.00002 0.00004 0.00001 -0.00007 0.00004 -0.00003 0.00005 -0.00001 -0.00008 0.00005 -0.00004 -0.00001 0.00006 0.00003 0.00000 0.00000 0.00001 0.00006 0.00002 -0.00008 0.00006 -0.00009 0.00003 -0.00001 -0.00004 0.00004 0.00000 0.00007 -0.00007 -0.00002 0.00002 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00004 -0.00011 -0.00032 -0.00028 -0.00034 -0.00036 -0.00033 -0.00038 0.00012 0.00016 0.00012 0.00016 0.00020 0.00016 -0.00013 -0.00020 -0.00023 -0.00017 -0.00024 -0.00027 -0.00010 -0.00018 -0.00020 0.00046 0.00029 0.00056 0.00039 0.00056 0.00039 0.00003 -0.00005 0.00004 -0.00005 0.00010 0.00001 -0.00007 -0.00008 0.00001 0.00000 0.00009 0.00003 0.00001 -0.00005 -0.00123 -0.00137 -0.00106 -0.00120 -0.00019 -0.00013 -0.00006 0.00001 0.00017 0.00008 0.00004 -0.00005 -0.00004 -0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00006 0.00004 0.00003 0.00003 -0.00004 -0.00004 -0.00005 -0.00006 0.00004 0.00003 0.00005 0.00005 0.00002 0.00002 -0.00003 -0.00003 -0.00001 -0.00001 0.00003 0.00002 0.00003 0.00001 0.00002 0.00003 0.00003 0.00004 2.38932 2.63555 1.87496 2.79578 2.79707 1.94723 2.90464 2.08857 2.10984 2.90915 2.09590 2.09658 2.88184 2.11388 2.09777 2.67818 2.68067 2.84018 2.70850 2.69323 2.67237 2.07410 2.66937 2.06964 2.68259 2.65919 2.06687 2.67180 2.07137 2.67441 2.07179 2.65913 2.07581 2.67362 2.06795 2.07115 2.06986 1.92266 1.99503 1.95446 1.93686 1.91965 1.89516 1.98128 1.90517 1.91009 1.85014 1.96303 1.88806 1.92855 1.91506 1.91211 1.85367 1.95650 1.97525 1.86459 1.90376 1.91075 1.84879 2.10344 2.10534 2.07416 2.09047 2.13978 2.05286 2.14336 2.09563 2.04410 2.10725 2.08571 2.09023 2.10369 2.06592 2.11356 2.08226 2.09774 2.10304 2.13860 2.07368 2.07081 2.09570 2.09211 2.09535 2.09945 2.09135 2.09238 2.10676 2.08304 2.09339 2.08169 2.09953 2.10196 2.08607 2.09793 2.09918 2.09213 2.08911 2.10195 -3.11104 0.01212 3.07276 0.98904 -1.06379 -0.98877 -3.07250 1.15786 -3.05841 1.06258 -0.96536 0.99412 -1.16808 3.08717 -3.06799 -0.95004 1.07234 -0.99039 1.12756 -3.13325 1.02730 -3.13794 -1.11557 0.13898 -3.01492 -1.96347 1.16581 2.29106 -0.86285 -2.49983 0.66550 -0.29819 2.86713 1.71746 -1.40041 -3.10674 0.03423 0.01155 -3.13068 3.11101 -0.03681 -0.00724 3.12812 -0.23033 2.89529 2.92395 -0.23362 -0.04098 3.11910 3.11614 -0.00696 -3.11446 0.01232 0.01205 3.13882 -0.00785 3.14020 3.13437 -0.00077 -0.00075 -3.14002 -3.13594 0.00798 -3.12487 0.01691 -0.00193 3.13985 -0.00801 3.13145 -3.13481 0.00466 -0.00031 -3.13830 3.13482 -0.00318 0.00458 -3.14062 -3.13934 -0.00135 0.00628 -3.13704 -3.13551 0.00436 -0.00142 -3.14127 -3.14088 0.00245 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.004577 0.000894 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.710516e-08 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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 8 12 36 4 6 26 5 20 21 8 22 23 7 24 25 10 11 9 12 13 14 27 15 28 16 17 29 18 30 18 31 19 32 19 33 34 35 1.2644 1.3947 0.9922 1.4794 1.4801 1.0304 1.5371 1.1052 1.1165 1.5395 1.1091 1.1095 1.525 1.1186 1.1101 1.4172 1.4186 1.503 1.4333 1.4252 1.4142 1.0976 1.4126 1.0952 1.4196 1.4072 1.0937 1.4138 1.0961 1.4153 1.0963 1.4071 1.0985 1.4148 1.0943 1.096 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 4 4 6 3 3 3 5 5 20 4 4 4 8 8 22 3 3 3 7 7 24 6 6 10 1 1 5 8 8 12 7 7 14 7 7 15 2 2 9 9 9 17 10 10 18 11 11 18 12 12 19 13 13 19 14 14 15 16 16 17 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 36 6 26 26 5 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 10 11 11 5 9 9 12 13 13 14 27 27 15 28 28 9 16 16 17 29 29 18 30 30 18 31 31 19 32 32 19 33 33 15 34 34 17 35 35 110.1598 114.305 111.9837 110.9755 109.9916 108.5848 113.5187 109.1581 109.4391 106.0027 112.4724 108.1815 110.4956 109.7267 109.5535 106.2078 112.1037 113.1702 106.8356 109.078 109.4743 105.9264 120.5184 120.6275 118.8404 119.7722 122.5993 117.6247 122.8022 120.0758 117.1161 120.7368 119.5042 119.7589 120.5322 118.3649 121.1019 119.3059 120.1903 120.4954 122.5344 118.8133 118.6471 120.0749 119.8679 120.0561 120.2899 119.8266 119.8833 120.7093 119.3485 119.9421 119.2716 120.2942 120.4341 119.5227 120.2038 120.2731 119.8696 119.6967 120.4336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 6 6 6 26 26 26 4 4 4 26 26 26 3 3 3 20 20 20 21 21 21 4 4 22 22 23 23 3 3 24 24 25 25 6 6 11 11 6 6 10 10 1 1 5 5 8 8 13 13 8 8 12 12 7 7 27 27 7 7 28 28 2 2 9 9 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 12 12 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 9 16 5 20 21 5 20 21 7 24 25 7 24 25 8 22 23 8 22 23 8 22 23 1 9 1 9 1 9 10 11 10 11 10 11 14 27 14 27 15 28 15 28 12 13 12 13 2 16 2 16 17 29 17 29 18 30 18 30 18 31 18 31 19 32 19 32 19 33 19 33 15 34 15 34 14 34 14 34 17 35 17 35 16 35 16 -178.2469 0.7005 176.0745 56.684 -60.9312 -56.632 -176.0225 66.3623 -175.2411 60.8721 -55.3179 56.9494 -66.9374 176.8725 -175.7752 -54.4215 61.4535 -56.7352 64.6185 -179.5065 58.8656 -179.7807 -63.9057 7.9368 -172.7591 -112.5306 66.7736 131.2362 -49.4597 -143.2314 38.133 -17.0873 164.2772 98.3972 -80.2383 -177.9987 1.9657 0.6609 -179.3747 178.2428 -2.1111 -0.4153 179.2308 -13.1262 165.9665 167.5907 -13.3165 -2.3372 178.7187 178.5449 -0.3992 -178.4549 0.7012 0.6883 179.8444 -0.4475 179.9205 179.5881 -0.0438 -0.0434 -179.9088 -179.6797 0.4549 -179.0431 0.9675 -0.1084 179.9023 -0.4563 179.4223 -179.6138 0.2648 -0.0206 -179.8145 179.6106 -0.1833 0.264 -179.9423 -179.8707 -0.0769 0.3581 -179.7403 -179.6526 0.249 -0.0824 -179.9833 -179.9608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.17669999999987 AuxInfo=1/0/N:18,14,15,17,19,10,11,13,16,5,4,6,7,9,12,8,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,19.1/rA:36O1ONCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s1s5;s8;s7;s7;s2s9;s9;s10;s11;s12;s13;s14s15;s16s17;s4;s4;s5;s5;s6;s6;s3;s10;s11;s13;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.670461 0.000000 4.261462 6.363291 0.000000 2.842041 4.971045 1.458430 0.000000 2.410837 4.283153 2.463524 1.528574 0.000000 5.109006 7.243336 1.455870 2.400197 3.761879 0.000000 6.530195 8.654403 2.453540 3.748659 4.916753 1.505696 0.000000 1.247191 2.843381 3.845095 2.562247 1.539666 4.961823 6.267194 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8.780166 0.000000 7.021639 9.507233 2.933141 4.352009 5.149831 2.557782 1.418577 6.597137 7.682922 2.441390 0.000000 2.975225 1.394667 6.369273 5.116718 3.934617 7.600022 8.858427 2.578242 1.433292 10.040716 9.060270 0.000000 3.688555 3.717677 5.282411 4.475976 2.949319 6.717153 7.678183 2.537150 1.425205 8.944415 7.575719 2.438786 0.000000 8.979636 11.520992 4.890734 6.242603 7.339893 3.858618 2.461099 8.734809 9.936692 1.414169 2.824432 11.246194 9.966885 0.000000 8.424427 10.878879 4.310671 5.751350 6.483222 3.857500 2.458379 7.957053 8.977371 2.819928 1.412552 10.376024 8.754276 2.444153 0.000000 4.385452 2.439565 7.537586 6.383849 5.070823 8.843585 10.024952 3.871758 2.476804 11.230835 10.117848 1.419570 2.803663 12.382953 11.378635 0.000000 4.898082 4.231240 6.639977 5.879399 4.350467 8.091365 8.992244 3.846996 2.483653 10.255456 8.806308 2.836732 1.407182 11.226439 9.914813 2.442286 0.000000 9.314219 11.818433 5.129281 6.571160 7.470358 4.371690 2.847040 8.934042 10.028762 2.450051 2.452521 11.401833 9.885973 1.413839 1.415253 12.454457 11.075960 0.000000 5.175441 3.727761 7.657328 6.706511 5.241864 9.061695 10.088290 4.367942 2.865640 11.331180 10.010178 2.456718 2.434904 12.378479 11.176859 1.407147 1.414814 12.311945 0.000000 2.626370 5.320355 2.110104 1.105229 2.167742 2.706055 4.095513 2.770487 4.226624 5.253471 4.592505 5.294544 4.906088 6.523312 6.001055 6.614523 6.303339 6.843121 7.043646 0.000000 2.760698 5.142852 2.180273 1.116492 2.179765 2.819200 4.253007 2.796204 4.176862 5.169020 5.033391 5.169263 4.906115 6.513200 6.402757 6.483472 6.273161 7.045162 6.954859 1.774390 0.000000 3.103622 5.008203 2.654341 2.157899 1.109101 4.036129 4.956531 2.180065 2.929606 6.301011 4.853177 4.326520 2.904112 7.329259 6.124545 5.318058 4.240760 7.258173 5.288381 2.510182 3.085666 0.000000 3.202294 4.781766 2.746516 2.188072 1.109466 4.155253 5.130288 2.178106 2.802950 6.276644 5.308765 4.123078 2.841070 7.364990 6.554467 5.100026 4.134788 7.489424 5.110691 3.094493 2.550026 1.774245 0.000000 5.278553 7.809722 2.178312 2.814697 4.243410 1.118630 2.166137 5.308891 6.685676 2.637136 3.452774 7.801630 7.154844 4.045074 4.616219 9.084824 8.530255 4.857388 9.408746 3.121459 2.689150 4.701036 4.470124 0.000000 4.995409 7.693766 2.091614 2.669714 4.064696 1.110095 2.164885 5.085653 6.499486 3.129877 3.000840 7.654043 6.953740 4.372188 4.279257 8.945247 8.347039 4.839815 9.251595 2.412403 3.089442 4.186218 4.649018 1.779085 0.000000 4.723294 6.952990 1.030431 2.095682 2.682627 2.084344 2.703579 4.146689 5.189582 3.791149 3.061985 6.511657 5.227858 4.846554 4.294785 7.585331 6.513033 5.056987 7.591072 2.987401 2.552649 2.930578 2.521294 2.539337 2.967710 0.000000 7.652377 10.183970 4.048740 5.087628 6.416200 2.755857 2.178360 7.621762 8.947000 1.097567 3.436680 10.123128 9.253188 2.178382 3.917476 11.364503 10.590207 3.442628 11.578316 5.353630 5.047550 6.698979 6.504413 2.382885 3.288547 4.133169 0.000000 6.420259 8.829408 2.616789 3.912823 4.477425 2.738405 2.165195 5.907804 6.906867 3.426376 1.095209 8.300884 6.725904 3.919496 2.189308 9.307340 7.928062 3.451417 9.148706 4.112774 4.775450 4.003936 4.711853 3.788878 3.047076 2.842805 4.330909 0.000000 3.972049 4.607099 4.582963 4.041274 2.529606 6.052134 6.867209 2.727151 2.174858 8.151878 6.649548 3.432254 1.093734 9.094778 7.771289 3.897315 2.156879 8.930278 3.419847 4.558248 4.633387 2.236792 2.324924 6.588691 6.357981 4.462884 8.550809 5.782447 0.000000 9.849695 12.383966 5.841499 7.140679 8.290392 4.732294 3.450931 9.656294 10.879754 2.178365 3.920537 12.161741 10.947437 1.096124 3.439497 13.315972 12.209433 2.180091 13.342083 7.425339 7.299621 8.347455 8.281947 4.726516 5.226155 5.763753 2.504822 5.015558 10.094358 0.000000 8.938185 11.307896 4.966240 6.368115 6.908186 4.732963 3.449113 8.379611 9.282971 3.916267 2.176647 10.701945 8.918914 3.438318 1.096345 11.617651 9.991971 2.179689 11.303474 6.598336 7.127184 6.395346 6.970374 5.582525 5.089001 4.928428 5.013812 2.523639 7.890683 4.346848 0.000000 5.069046 2.670897 8.508358 7.288443 6.053314 9.767884 11.000749 4.754678 3.466698 12.183155 11.146724 2.179536 3.902124 13.368602 12.427037 1.098475 3.438409 13.484694 2.174793 7.464461 7.301447 6.350914 6.107133 9.951786 9.831902 8.580110 12.264530 10.349398 4.995786 14.284425 12.686760 0.000000 5.838326 5.325536 7.046172 6.482421 4.949258 8.521965 9.270492 4.711957 3.469345 10.535759 8.941790 3.931015 2.175142 11.401299 9.941321 3.436621 1.094311 11.134364 2.183515 6.961034 6.960785 4.683129 4.624111 9.029958 8.838702 6.828952 10.956054 8.042746 2.483596 12.395008 9.914858 4.346113 0.000000 10.386549 12.871948 6.194093 7.646209 8.494526 5.467651 3.943044 9.974422 11.028374 3.444261 3.446204 12.416134 10.815822 2.181577 2.183593 13.433518 11.962286 1.096004 13.231811 7.919501 8.130253 8.235547 8.477929 5.932409 5.912449 6.076749 4.348642 4.360420 9.829432 2.514207 2.514015 14.476611 11.955613 0.000000 6.251666 4.606734 8.695168 7.784785 6.305335 10.115706 11.102282 5.463222 3.960929 12.346518 10.971727 3.445519 3.432266 13.360775 12.096604 2.169546 2.184350 13.249627 1.095324 8.130097 8.034107 6.304899 6.122213 10.471989 10.321716 8.588573 12.614276 10.093815 4.328755 14.327322 12.171326 2.498061 2.523961 14.142308 0.000000 3.674393 0.992191 7.682618 6.280132 5.420957 8.722207 10.113810 3.915481 3.271314 11.202881 10.498370 1.970621 4.408764 12.499010 11.868085 2.468279 4.663019 12.807084 3.869750 6.292780 6.086716 5.963224 5.706920 8.755615 8.662038 7.920898 11.129728 9.815035 5.382596 13.351620 12.288961 2.265097 5.740311 13.860284 4.569994 0.000000 1.1246971 0.1062385 0.0985375 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 212 212 212 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 56395 LenC2= 8876 LenP2D= 28176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.86D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 209 209 210 210 210 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -823.624245036528 -823.744240183212 -0.119995146683 -823.856476064239 -0.112235881028 -821.408765632137 2.447710432102 -823.695125947131 -2.286360314994 -823.960054006752 -0.264928059622 -823.972394887129 -0.012340880376 -823.974489854222 -0.002094967093 -823.974828419248 -0.000338565026 -823.974834454277 -0.000006035028 -823.974691705708 0.000142748569 -823.974691091332 0.000000614376 -823.974692196671 -0.000001105339 -823.974692231082 -0.000000034412 -823.974692251084 -0.000000020002 -823.974692253876 -0.000000002793 -823.974692253971 -0.000000000094 -823.974692253988 -0.000000000017 -823.974692254 18 8.210762362932e+02 -4.428827370591e+03 1.529534625530e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.43208645e-01 -9.05668812e-01 1.72453517e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 7 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 -0.002991593 0.028477089 -0.005072205 -0.015433602 0.019524237 0.001911540 0.005200475 -0.011860239 0.009042893 0.011262464 0.002677932 -0.005478744 0.009283286 -0.002394841 0.008576983 -0.011162897 0.003564901 0.003428590 0.024223668 0.014384262 0.002225586 -0.022791374 0.001675986 -0.002696312 -0.016300591 -0.003916124 -0.002850348 -0.006366018 0.000217438 -0.011870423 -0.004562937 -0.007281679 0.012322351 0.014852200 -0.002052960 0.000730683 0.005635687 -0.014718323 -0.000603835 -0.006890595 -0.000879907 -0.011733380 -0.003512068 -0.006160926 0.010572056 0.011226199 -0.008935744 0.001945656 -0.002467038 -0.014390041 -0.007299423 -0.011861932 -0.006258664 -0.001156695 0.009244630 -0.002344870 0.003280329 -0.001034019 0.001428673 0.005689719 0.005002156 0.012398209 -0.003902971 -0.001766760 -0.007081061 0.000155587 -0.003073160 -0.004780745 -0.007801808 -0.001554561 0.013065871 -0.006664274 0.004925095 -0.000290725 0.005228671 -0.003125300 -0.008153530 -0.007477619 0.003663101 0.004919687 -0.004500046 0.005302491 0.001147456 0.004036584 -0.006416836 0.000985093 -0.001241800 -0.003955880 -0.000035054 -0.005654185 -0.002702312 -0.003238294 0.005398037 0.005499166 0.004486482 0.003887332 0.000469894 -0.005628625 -0.002042562 -0.006089256 -0.003045318 -0.000301140 0.005328434 -0.002974316 0.001312018 0.012939784 0.007468670 0.008603154 0.028477089 0.008224671 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -823.993945632781 -823.993984182467 -0.000038549686 -823.993984089114 0.000000093353 -823.993984317981 -0.000000228867 -823.993984362082 -0.000000044101 -823.993984366382 -0.000000004300 -823.993984366575 -0.000000000192 -823.993984366589 -0.000000000015 -823.993984366575 0.000000000014 -823.993984367 9 8.198103865142e+02 -4.388607595190e+03 1.510246704949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 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 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 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6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S 1.13256 0.85912 0.97878 0.87069 1.36023 1.05297 0.94626 0.43675 0.21198 0.34280 1.13235 0.85935 0.95571 0.89854 1.10143 1.04641 1.29679 0.28774 0.29058 0.51066 1.15937 0.83099 0.83361 0.76354 0.89387 1.01538 1.13189 0.09470 0.25734 0.32259 1.17431 0.81423 0.72925 0.63916 0.79922 0.88033 0.95198 0.02364 0.10238 0.26742 1.17424 0.81409 0.72324 0.65503 0.86679 0.90096 0.91757 0.10755 0.17391 0.19655 1.17430 0.81420 0.72893 0.67426 0.82273 0.87450 0.94697 0.04881 0.13500 0.25910 1.17442 0.81398 0.75648 0.41003 0.89119 0.87145 0.81258 -0.10714 -0.08937 0.04376 1.17463 0.81377 0.78820 0.36299 0.92265 0.85228 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0.51194 0.26104 0.50597 0.24774 0.51641 0.25156 0.51237 0.21763 0.51864 0.22768 0.51643 0.26012 0.51645 0.26089 0.51271 0.26757 0.51520 0.25106 0.51619 0.25805 0.51512 0.25123 0.48475 0.16010 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N 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 -0.192128 -0.379559 -0.303270 -0.381927 -0.529940 -0.478817 0.422628 0.131059 0.189215 -0.438799 -0.385895 0.181989 -0.304194 -0.223391 -0.224225 -0.406667 -0.285140 -0.244151 -0.194810 0.237039 0.200276 0.248242 0.223173 0.196119 0.227022 0.246290 0.232032 0.269998 0.253684 0.223446 0.222658 0.219725 0.233747 0.225762 0.233656 0.355152 0.00000 1.19500613e+00 -1.03919206e+00 -5.86220588e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0374 -2.6414 -1.4900 4.2922 -78.6474 -110.4940 -114.8140 -4.8444 1.1767 -5.0040 22.6711 -9.1755 -13.4956 -4.8444 1.1767 -5.0040 240.4771 -31.0484 -15.2583 5.5780 5.2619 -33.9186 -7.9429 6.1474 -5.5368 10.4977 -10092.2794 -1147.5007 -266.3588 354.3191 -39.1522 -56.0266 10.2858 -230.1968 40.1904 -2034.5897 -2271.6828 -243.2909 -96.7053 -101.6914 6.0014 0 -823.9939844 4.398E-9 8.3E-6 16.8553938,-6.8217705,-10.0336233,-3.6017245,0.8748616,-3.7203161 C01 [X(C16H17N1O2)] 1.1950061 -1.0391921 -0.5862206 @ 0.000002761 0.000011461 0.000001616 0.000004906 0.000010751 -0.000005231 -0.000003707 -0.000018790 0.000001657 0.000004848 0.000018312 0.000000136 0.000012191 -0.000011063 -0.000008157 -0.000007690 0.000012012 -0.000004994 0.000005502 -0.000022448 0.000014655 -0.000000078 -0.000010445 -0.000010951 0.000005055 0.000011608 -0.000003419 -0.000022266 -0.000007110 -0.000012029 0.000020242 0.000029828 -0.000007066 -0.000007317 -0.000008775 -0.000005251 -0.000008332 0.000008193 0.000003327 0.000008983 0.000011536 -0.000001400 -0.000019258 -0.000006626 0.000002347 0.000001963 0.000009235 -0.000001305 0.000001344 0.000004971 0.000003799 0.000010760 -0.000018696 0.000014828 0.000002425 0.000001834 0.000002277 -0.000001623 -0.000000530 -0.000005808 -0.000001362 -0.000006808 -0.000002584 0.000002734 0.000002355 0.000002727 -0.000003010 -0.000003946 0.000003731 -0.000004465 -0.000007054 -0.000001099 0.000004746 -0.000002021 -0.000005687 -0.000000862 0.000002132 0.000000445 0.000002632 -0.000006282 -0.000000488 -0.000002908 -0.000006427 0.000004629 -0.000006641 0.000002395 0.000005428 -0.000002373 -0.000009532 0.000002307 0.000004553 0.000000922 0.000008513 -0.000001146 0.000002961 -0.000004057 0.000002672 0.000002618 0.000006896 0.000000213 -0.000002614 0.000003751 -0.000000320 0.000003105 0.000002417 -0.000005172 0.000002934 -0.000005963 238.17669999999987 AuxInfo=1/0/N:18,14,15,17,19,10,11,13,16,5,4,6,7,9,12,8,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,19.1/rA:36O1ONCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s1s5;s8;s7;s7;s2s9;s9;s10;s11;s12;s13;s14s15;s16s17;s4;s4;s5;s5;s6;s6;s3;s10;s11;s13;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000090399 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:18,14,15,17,19,10,11,13,16,5,4,6,7,9,12,8,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,19.1/rA:36O1ONCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s1s5;s8;s7;s7;s2s9;s9;s10;s11;s12;s13;s14s15;s16s17;s4;s4;s5;s5;s6;s6;s3;s10;s11;s13;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20449.inp" -scrdir="/scratch/" chk=000090399-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 000090399 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 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| 0.000072 0.000023 0.115564 0.028848 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.530681e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1234.5565322099 224 524 224 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:18,14,15,17,19,10,11,13,16,5,4,6,7,9,12,8,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,19.1/rA:36O1ONCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s1s5;s8;s7;s7;s2s9;s9;s10;s11;s12;s13;s14s15;s16s17;s4;s4;s5;s5;s6;s6;s3;s10;s11;s13;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.715760 0.000000 4.238322 6.695420 0.000000 2.779045 5.294967 1.479444 0.000000 2.429320 4.443853 2.471071 1.537061 0.000000 5.142483 7.745011 1.480128 2.486387 3.824607 0.000000 6.565133 9.128602 2.493014 3.834360 4.955654 1.525005 0.000000 1.264367 2.930983 3.850347 2.557626 1.539464 5.037825 6.319884 0.000000 2.430064 2.440552 5.072041 3.939241 2.602808 6.381533 7.558010 1.502982 0.000000 7.675467 10.231916 3.728623 4.978913 6.188984 2.555222 1.417210 7.512699 8.780166 0.000000 7.021639 9.507233 2.933140 4.352009 5.149832 2.557782 1.418577 6.597137 7.682922 2.441390 0.000000 2.975224 1.394667 6.369274 5.116718 3.934616 7.600022 8.858427 2.578242 1.433292 10.040716 9.060271 0.000000 3.688554 3.717676 5.282411 4.475976 2.949319 6.717153 7.678183 2.537149 1.425205 8.944415 7.575719 2.438786 0.000000 8.979636 11.520992 4.890734 6.242604 7.339893 3.858618 2.461099 8.734810 9.936692 1.414169 2.824432 11.246194 9.966885 0.000000 8.424427 10.878879 4.310671 5.751351 6.483223 3.857500 2.458379 7.957053 8.977371 2.819928 1.412552 10.376025 8.754276 2.444154 0.000000 4.385451 2.439565 7.537586 6.383849 5.070823 8.843585 10.024952 3.871757 2.476804 11.230835 10.117848 1.419570 2.803663 12.382953 11.378635 0.000000 4.898082 4.231240 6.639977 5.879399 4.350467 8.091366 8.992245 3.846995 2.483654 10.255457 8.806308 2.836732 1.407182 11.226439 9.914814 2.442286 0.000000 9.314219 11.818432 5.129281 6.571160 7.470359 4.371689 2.847040 8.934043 10.028761 2.450051 2.452521 11.401833 9.885973 1.413839 1.415253 12.454457 11.075961 0.000000 5.175441 3.727761 7.657328 6.706511 5.241864 9.061695 10.088290 4.367941 2.865641 11.331180 10.010178 2.456719 2.434904 12.378479 11.176859 1.407148 1.414814 12.311945 0.000000 2.626369 5.320354 2.110104 1.105229 2.167742 2.706055 4.095513 2.770487 4.226623 5.253471 4.592505 5.294544 4.906088 6.523312 6.001055 6.614523 6.303339 6.843122 7.043646 0.000000 2.760699 5.142852 2.180274 1.116492 2.179765 2.819201 4.253007 2.796205 4.176862 5.169020 5.033391 5.169263 4.906115 6.513200 6.402757 6.483472 6.273161 7.045161 6.954859 1.774390 0.000000 3.103621 5.008203 2.654341 2.157899 1.109101 4.036129 4.956531 2.180065 2.929605 6.301012 4.853177 4.326520 2.904112 7.329260 6.124545 5.318057 4.240760 7.258173 5.288381 2.510182 3.085667 0.000000 3.202294 4.781766 2.746516 2.188071 1.109467 4.155253 5.130288 2.178106 2.802950 6.276644 5.308765 4.123079 2.841070 7.364990 6.554467 5.100026 4.134788 7.489423 5.110692 3.094493 2.550025 1.774246 0.000000 5.278553 7.809721 2.178312 2.814697 4.243410 1.118631 2.166137 5.308891 6.685675 2.637136 3.452775 7.801630 7.154844 4.045074 4.616219 9.084824 8.530255 4.857388 9.408746 3.121459 2.689150 4.701037 4.470123 0.000000 4.995409 7.693765 2.091614 2.669715 4.064697 1.110095 2.164885 5.085653 6.499486 3.129877 3.000840 7.654044 6.953739 4.372188 4.279257 8.945247 8.347039 4.839814 9.251595 2.412403 3.089442 4.186218 4.649018 1.779086 0.000000 4.723294 6.952990 1.030432 2.095682 2.682627 2.084345 2.703580 4.146689 5.189582 3.791149 3.061986 6.511657 5.227857 4.846554 4.294785 7.585331 6.513033 5.056987 7.591072 2.987402 2.552649 2.930579 2.521294 2.539337 2.967710 0.000000 7.652377 10.183970 4.048740 5.087628 6.416200 2.755858 2.178360 7.621763 8.947000 1.097567 3.436680 10.123128 9.253188 2.178382 3.917477 11.364503 10.590207 3.442628 11.578316 5.353631 5.047550 6.698979 6.504413 2.382885 3.288547 4.133170 0.000000 6.420258 8.829407 2.616788 3.912823 4.477425 2.738404 2.165194 5.907804 6.906866 3.426376 1.095210 8.300883 6.725903 3.919497 2.189309 9.307340 7.928062 3.451417 9.148706 4.112774 4.775450 4.003936 4.711853 3.788877 3.047075 2.842805 4.330908 0.000000 3.972049 4.607098 4.582963 4.041274 2.529606 6.052134 6.867209 2.727151 2.174858 8.151878 6.649548 3.432254 1.093734 9.094779 7.771290 3.897315 2.156880 8.930278 3.419847 4.558247 4.633386 2.236792 2.324924 6.588691 6.357981 4.462884 8.550809 5.782447 0.000000 9.849695 12.383966 5.841499 7.140680 8.290392 4.732294 3.450931 9.656294 10.879754 2.178365 3.920537 12.161742 10.947438 1.096124 3.439497 13.315973 12.209434 2.180092 13.342083 7.425340 7.299621 8.347456 8.281947 4.726516 5.226155 5.763753 2.504822 5.015558 10.094358 0.000000 8.938185 11.307895 4.966240 6.368115 6.908187 4.732963 3.449112 8.379611 9.282970 3.916266 2.176647 10.701945 8.918914 3.438318 1.096344 11.617650 9.991971 2.179689 11.303474 6.598337 7.127184 6.395346 6.970374 5.582525 5.089001 4.928428 5.013812 2.523639 7.890683 4.346848 0.000000 5.069047 2.670898 8.508359 7.288443 6.053314 9.767885 11.000750 4.754678 3.466699 12.183156 11.146725 2.179537 3.902125 13.368603 12.427038 1.098476 3.438408 13.484695 2.174793 7.464462 7.301448 6.350915 6.107134 9.951786 9.831903 8.580110 12.264531 10.349398 4.995787 14.284426 12.686761 0.000000 5.838325 5.325535 7.046172 6.482421 4.949257 8.521965 9.270492 4.711956 3.469345 10.535759 8.941789 3.931015 2.175142 11.401299 9.941321 3.436621 1.094311 11.134364 2.183514 6.961034 6.960785 4.683129 4.624111 9.029957 8.838702 6.828951 10.956054 8.042745 2.483595 12.395008 9.914857 4.346113 0.000000 10.386549 12.871948 6.194093 7.646210 8.494527 5.467651 3.943044 9.974423 11.028374 3.444261 3.446204 12.416134 10.815822 2.181577 2.183594 13.433518 11.962287 1.096004 13.231811 7.919502 8.130254 8.235548 8.477929 5.932409 5.912449 6.076749 4.348642 4.360421 9.829432 2.514207 2.514015 14.476612 11.955613 0.000000 6.251666 4.606734 8.695168 7.784785 6.305335 10.115706 11.102282 5.463222 3.960930 12.346518 10.971727 3.445519 3.432266 13.360776 12.096604 2.169546 2.184349 13.249627 1.095324 8.130096 8.034107 6.304899 6.122213 10.471989 10.321716 8.588573 12.614276 10.093814 4.328755 14.327323 12.171326 2.498061 2.523961 14.142309 0.000000 3.674393 0.992191 7.682619 6.280132 5.420956 8.722207 10.113810 3.915480 3.271313 11.202881 10.498370 1.970620 4.408764 12.499010 11.868085 2.468279 4.663019 12.807083 3.869750 6.292779 6.086716 5.963224 5.706920 8.755615 8.662038 7.920898 11.129728 9.815034 5.382595 13.351620 12.288960 2.265098 5.740311 13.860284 4.569994 0.000000 C16H17NO2 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 0 238.17669999999987 AuxInfo=1/0/N:18,14,15,17,19,10,11,13,16,5,4,6,7,9,12,8,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,19.1/rA:36O1ONCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s1s5;s8;s7;s7;s2s9;s9;s10;s11;s12;s13;s14s15;s16s17;s4;s4;s5;s5;s6;s6;s3;s10;s11;s13;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1246973 0.1062385 0.0985375 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= 11026 NPrTT= 56395 LenC2= 8876 LenP2D= 28176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.86D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 209 209 210 210 210 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -823.663282600439 -823.773317434344 -0.110034833905 -823.866703932397 -0.093386498053 -821.476073004666 2.390630927730 -823.706288913665 -2.230215908999 -823.975462292314 -0.269173378649 -823.989968853110 -0.014506560796 -823.993309947161 -0.003341094052 -823.993745116491 -0.000435169329 -823.993753643060 -0.000008526570 -823.993961116224 -0.000207473163 -823.993960049515 0.000001066709 -823.993961771203 -0.000001721688 -823.993961763072 0.000000008130 -823.993961794607 -0.000000031534 -823.993961797482 -0.000000002875 -823.993961797660 -0.000000000178 -823.993961797644 0.000000000015 -823.993961797657 -0.000000000012 -823.993961798 19 8.198105088570e+02 -4.388607881902e+03 1.510246879038e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 939524096 MDV= 621819287 LenX= 621819287 LenY= 621768670 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238544. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 4.38D+02 1.11D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.20D+02 1.79D+00. 108 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 5.27D-01 6.44D-02. 108 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 2.61D-04 1.31D-03. 74 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 4.97D-08 1.62D-05. 7 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 5.78D-12 1.64D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 1.46D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 515 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.394 0.510 193.132 -4.102 7.256 99.599 413.128 1.969 424.992 -11.322 13.863 172.071 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2189.300S 2017-06-16T20:33:28.000+02:00 -18.80317 -18.74466 -13.97838 -9.98856 -9.98547 -9.92853 -9.92815 -9.92462 -9.92449 -9.91986 -9.91691 -9.91415 -9.90739 -9.90274 -9.90080 -9.89973 -9.89941 -9.89876 -9.89361 -0.98619 -0.94054 -0.82148 -0.79150 -0.76722 -0.71530 -0.69588 -0.68656 -0.67036 -0.66548 -0.60735 -0.58304 -0.57829 -0.54976 -0.53660 -0.51899 -0.50777 -0.49308 -0.45586 -0.44453 -0.43529 -0.43218 -0.41747 -0.40789 -0.40299 -0.39974 -0.38450 -0.38110 -0.37318 -0.36591 -0.36098 -0.35783 -0.34084 -0.33758 -0.32980 -0.32728 -0.31167 -0.31032 -0.30728 -0.30466 -0.29765 -0.29056 -0.28873 -0.24324 -0.21907 -0.21373 -0.21204 -0.19045 -0.16695 -0.09120 -0.04487 -0.03167 -0.03103 -0.01094 0.02524 0.07056 0.07575 0.09349 0.09773 0.10209 0.10487 0.11491 0.11875 0.12285 0.12767 0.13682 0.13941 0.14848 0.15432 0.16041 0.16631 0.16937 0.17305 0.18337 0.18639 0.19149 0.20389 0.20916 0.21592 0.22247 0.22446 0.23551 0.23777 0.24535 0.25865 0.26028 0.26768 0.27617 0.27748 0.28460 0.29070 0.29714 0.29807 0.31074 0.31797 0.32359 0.33346 0.34146 0.34666 0.34995 0.35091 0.35595 0.36200 0.36483 0.36542 0.37678 0.37701 0.38136 0.38927 0.39765 0.40123 0.41080 0.41487 0.41656 0.42194 0.42642 0.43606 0.44343 0.44571 0.45783 0.46568 0.47803 0.49115 0.49687 0.49883 0.50491 0.51076 0.52466 0.54954 0.56653 0.57962 0.60490 0.61055 0.61408 0.62828 0.63386 0.65240 0.66562 0.67851 0.70548 0.70884 0.71845 0.72356 0.74197 0.76287 0.79097 0.79919 0.81413 0.84500 0.85382 0.87644 0.88998 0.90816 0.91565 0.92171 0.92516 0.94864 0.96289 0.97158 0.98120 0.98885 0.99730 1.02552 1.03984 1.04503 1.07006 1.09127 1.11417 1.11810 1.12843 1.14605 1.15533 1.18129 1.18449 1.20171 1.23300 1.24393 1.28605 1.33033 1.34805 1.41190 1.45890 1.48072 1.58245 1.68179 1.72024 22.28630 22.33931 22.50443 22.53673 22.55191 22.56150 22.56657 22.59688 22.62496 22.64791 22.66090 22.68195 22.68747 22.69346 22.76183 22.78324 31.51967 41.51018 41.55485 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N 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 -0.192126 -0.379561 -0.303202 -0.381887 -0.529940 -0.478920 0.422660 0.130994 0.189365 -0.438739 -0.385907 0.181976 -0.304259 -0.223392 -0.224200 -0.406693 -0.285114 -0.244192 -0.194782 0.237038 0.200265 0.248231 0.223163 0.196123 0.227044 0.246279 0.231987 0.270019 0.253684 0.223438 0.222634 0.219724 0.233726 0.225766 0.233646 0.355155 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 O O N C C C C C C C C C C C C C C C C -0.192126 -0.024407 -0.056924 0.055416 -0.058545 -0.055753 0.422660 0.130994 0.189365 -0.206753 -0.115888 0.181976 -0.050575 0.000046 -0.001566 -0.186969 -0.051388 -0.018426 0.038864 0.00000 -1.16544019e+00 9.94659171e-01 -7.09928974e-01 2.62393751e+02 5.10486174e-01 1.93132255e+02 -4.10232882e+00 7.25619912e+00 9.95991326e+01 -9.9347 -2.0785 0.0004 0.0005 0.0007 2.1572 12.1769 20.3755 28.0265 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6260 20.3667 28.0251 33.1565 59.9648 102.1800 109.5496 123.4885 149.1917 166.1045 206.4406 233.3167 251.9536 308.8942 360.2323 382.4338 405.4677 409.1329 426.4313 430.1797 475.4006 497.1948 511.2810 552.8832 581.0596 592.3475 616.3896 644.2067 692.5149 709.5674 730.8347 748.1026 754.9909 756.6479 808.6436 812.2613 819.0312 847.5922 858.4318 913.9508 941.5085 963.4427 970.7252 978.9220 981.0203 989.7445 996.0818 1013.0602 1025.4399 1045.4096 1066.9531 1078.8545 1085.5706 1105.5828 1139.9624 1156.4881 1164.9400 1169.2801 1177.1740 1180.8866 1203.2684 1213.5728 1232.9043 1253.1403 1271.3470 1290.5009 1298.9721 1314.2634 1339.5196 1378.6332 1393.4446 1394.7887 1426.1823 1439.4120 1441.4745 1448.9287 1475.2877 1483.3743 1488.8504 1490.7542 1570.3064 1593.6438 1607.0062 1608.0976 1614.5895 2863.7075 2896.8308 2967.5975 2973.7359 3017.0424 3043.0149 3109.0800 3112.4492 3122.4401 3136.0620 3141.7409 3150.1862 3156.3223 3161.9265 3174.1276 3423.0322 3534.9386 5.1222 4.1160 5.5329 5.2448 3.3455 3.9428 4.0523 2.1890 2.6329 6.1406 4.6693 4.3855 3.8359 4.6780 4.9229 6.0464 2.8527 1.7130 1.9991 2.7437 3.7069 3.2957 3.2342 7.0839 2.6025 4.9779 6.2935 5.8059 1.6036 1.7001 2.6271 1.5710 1.3881 4.4624 1.9883 2.0450 5.3265 1.5075 1.2475 1.3461 1.3754 3.6382 2.1726 1.3375 1.3870 6.1997 1.3816 2.0761 2.1620 2.3148 2.2668 1.5894 2.2397 2.2207 3.8297 1.1469 1.2556 1.0594 1.0697 1.1101 2.0434 2.4481 1.5035 2.6278 1.3214 1.3714 1.4361 1.4684 1.4561 2.9471 2.5670 4.4342 2.0766 2.0163 1.1939 1.2171 1.3336 1.5901 1.9263 1.2692 7.1252 6.1735 7.2973 6.6170 6.1244 1.0710 1.0717 1.0599 1.0863 1.0945 1.0926 1.0891 1.0866 1.0867 1.0923 1.0880 1.0951 1.0928 1.1009 1.0994 1.0742 1.0656 0.0004 0.0010 0.0026 0.0034 0.0071 0.0243 0.0287 0.0197 0.0345 0.0998 0.1172 0.1407 0.1435 0.2630 0.3764 0.5210 0.2763 0.1689 0.2142 0.2991 0.4936 0.4800 0.4981 1.2758 0.5177 1.0291 1.4088 1.4196 0.4531 0.5043 0.8267 0.5180 0.4662 1.5052 0.7660 0.7949 2.1052 0.6381 0.5416 0.6625 0.7183 1.9897 1.2062 0.7552 0.7865 3.5782 0.8077 1.2554 1.3394 1.4905 1.5204 1.0900 1.5551 1.5993 2.9322 0.9038 1.0039 0.8534 0.8733 0.9120 1.7431 2.1243 1.3465 2.4313 1.2583 1.3457 1.4277 1.4943 1.5394 3.3002 2.9367 5.0826 2.4886 2.4614 1.4616 1.5054 1.7101 2.0614 2.5158 1.6618 10.3518 9.2377 11.1031 10.0817 9.4067 5.1748 5.2985 5.4995 5.6597 5.8698 5.9611 6.2029 6.2018 6.2422 6.3295 6.3271 6.4031 6.4143 6.4848 6.5263 7.4161 7.8454 0.8455 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