Gaussian 09 GINC-KIMIK2065 CBGUSER 000085934 EM64L-G09RevD.01 14-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 280.1488999999998 0 1 AuxInfo=1/0/N:17,15,20,21,10,9,11,13,16,14,18,19,12,8,7,3,5,6,2,1,4/CRV:3.3,4.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:41OO1OOO1O1NNCCCC3CCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s2s7s8;s1s11;s3;s14;s4s14;s15;s1s5;s4s6;s18;s19s20;s9;s9;s10;s10;s11;s11;s8;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s3;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22539.inp" -scrdir="/scratch/" chk=000085934.chk nprocshared=4 mem=3GB #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 000085934 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 20 20 21 13 18 12 14 39 16 19 18 19 9 11 12 10 12 28 10 22 23 24 25 13 26 27 29 30 15 16 31 17 32 33 34 35 36 37 38 20 21 21 40 41 1.4315 1.3603 1.2239 1.4274 0.9726 1.4314 1.3604 1.2209 1.2208 1.4522 1.4381 1.4084 1.4407 1.4044 1.0151 1.5213 1.094 1.0945 1.0933 1.094 1.5178 1.0944 1.0961 1.0963 1.0959 1.5298 1.5264 1.0952 1.5232 1.0962 1.0965 1.0962 1.0965 1.0944 1.0947 1.0947 1.4797 1.4797 1.3379 1.0848 1.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 13 14 16 9 9 11 10 10 12 7 7 7 10 10 22 8 8 8 9 9 24 7 7 7 13 13 26 2 2 7 1 1 1 11 11 29 3 3 3 15 15 16 14 14 14 17 17 32 4 4 4 14 14 34 15 15 15 36 36 37 1 1 5 4 4 6 18 18 21 19 19 20 1 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 18 39 19 11 12 12 12 28 28 10 22 23 22 23 23 9 24 25 24 25 25 13 26 27 26 27 27 7 8 8 11 29 30 29 30 30 15 16 31 16 31 31 17 32 33 32 33 33 14 34 35 34 35 35 36 37 38 37 38 38 5 20 20 6 21 21 21 40 40 20 41 41 115.4442 107.7935 115.4282 122.3251 111.3042 126.2547 111.8815 124.3103 123.7364 104.5833 110.0385 108.8503 112.1316 111.5561 109.5393 104.7453 109.5997 108.32 112.6828 111.9646 109.3437 111.558 109.2248 107.2598 111.3544 108.8123 108.4983 127.218 125.8255 106.9565 109.3994 109.0907 109.3587 110.2774 109.5621 109.1349 108.8217 108.7101 107.8094 111.169 110.4821 109.7632 112.2986 109.782 110.5902 109.0924 107.4583 107.4726 109.8426 109.5776 108.3431 110.2231 109.3783 109.4457 111.4523 110.9287 110.1145 108.3807 107.8176 108.0252 126.9616 107.6187 125.4196 126.9515 107.6184 125.4301 119.3634 118.1919 122.4447 119.3421 118.2229 122.435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 13 13 39 39 39 19 19 19 16 16 11 11 11 12 12 12 9 9 9 12 12 12 9 9 11 11 12 12 12 28 28 28 10 10 28 28 7 7 7 22 22 22 23 23 23 7 7 7 26 26 26 27 27 27 3 3 3 16 16 16 31 31 31 3 3 3 15 15 15 31 31 31 14 14 14 32 32 32 33 33 33 1 1 5 5 4 4 6 6 18 18 40 40 1 1 1 1 1 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 13 13 13 18 18 14 14 14 16 16 16 19 19 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 10 10 10 10 10 10 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 11 29 30 5 20 15 16 31 14 34 35 6 21 10 22 23 10 22 23 13 26 27 13 26 27 2 8 2 8 9 24 25 9 24 25 2 7 2 7 8 24 25 8 24 25 8 24 25 1 29 30 1 29 30 1 29 30 17 32 33 17 32 33 17 32 33 4 34 35 4 34 35 4 34 35 36 37 38 36 37 38 36 37 38 21 40 21 40 20 41 20 41 19 41 19 41 179.999 -59.2915 60.0003 0.0097 179.916 62.2594 -58.9553 -177.8869 -179.9975 58.7787 -60.5731 0.003 179.9414 177.5361 56.922 -63.1245 -6.1529 -126.767 113.1865 87.6657 -35.8676 -153.2679 -88.0713 148.3954 30.9951 -177.3363 2.5615 -1.2023 178.6955 -6.1239 -127.2554 113.5172 176.8623 55.7309 -63.4966 -177.6372 2.4632 -0.6033 179.4971 7.1787 126.2534 -109.9901 126.39 -114.5353 9.2212 -110.3205 8.7542 132.5107 58.4844 -61.5 178.3582 -179.1983 60.8173 -59.3245 -59.6549 -179.6393 60.219 60.3061 -178.1467 -59.7239 -179.9964 -58.4492 59.9735 -57.8746 63.6726 -177.9046 61.2491 -177.9156 -57.5402 -58.5148 62.3205 -177.3041 178.9472 -60.2175 60.1579 -62.626 58.2385 177.7681 175.4335 -63.702 55.8276 59.2065 -179.9289 -60.3994 -179.9153 0.051 -0.0072 179.9591 -179.952 0.0599 -0.0124 179.9995 179.9849 -0.0274 0.0201 -179.9922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 246 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 10395 LenP2D= 32117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.08D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00139 0.00321 0.00357 0.00392 0.00434 0.00541 0.00993 0.01035 0.01124 0.01327 0.01384 0.01421 0.01516 0.02002 0.02212 0.02235 0.02309 0.02893 0.03415 0.03641 0.04140 0.04344 0.04472 0.04869 0.05033 0.05198 0.05270 0.05409 0.05547 0.05566 0.05627 0.05659 0.05718 0.05901 0.05947 0.06294 0.06700 0.07685 0.08073 0.08149 0.08202 0.08406 0.09874 0.10973 0.11130 0.11289 0.12225 0.13243 0.13537 0.13632 0.14707 0.15872 0.15986 0.15996 0.16024 0.16188 0.16507 0.17462 0.20234 0.21468 0.21847 0.21993 0.22073 0.22182 0.22368 0.22726 0.23146 0.23585 0.24727 0.24871 0.25008 0.25015 0.25109 0.26228 0.26743 0.28417 0.29678 0.30210 0.30254 0.30698 0.33387 0.34004 0.34087 0.34098 0.34111 0.34152 0.34161 0.34205 0.34275 0.34282 0.34290 0.34318 0.34331 0.34333 0.34400 0.34490 0.34599 0.34905 0.35411 0.35430 0.35646 0.36486 0.39730 0.40311 0.40748 0.41532 0.42440 0.43771 0.45188 0.52393 0.52639 0.53149 0.58237 0.87468 0.94427 0.94966 RFO step: Lambda=-2.41080762D-08. 1 2 3 0.00207233 0.00000431 0.00000000 0.00000189 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.81068 2.63923 2.38322 2.78783 1.87560 2.82611 2.64628 2.37471 2.36970 2.78412 2.75322 2.66615 2.78143 2.64778 1.92187 2.95179 2.08828 2.09844 2.08512 2.09660 2.89773 2.09856 2.08872 2.09017 2.08909 2.92112 2.89649 2.09055 2.91397 2.09576 2.09296 2.08785 2.08648 2.08623 2.09076 2.08780 2.80600 2.80431 2.57218 2.06971 2.06980 2.02338 1.87504 2.02902 2.17382 1.94942 2.11777 1.96329 2.16662 2.09650 1.78961 1.95423 1.94291 1.95111 1.93239 1.89304 1.77659 1.95850 1.95019 1.94706 1.93459 1.89576 2.00143 1.93277 1.85210 1.87018 1.92080 1.88401 2.20692 2.22123 1.85501 1.87759 1.89403 1.90460 1.97291 1.93124 1.88243 1.95253 1.92131 1.81028 1.97962 1.91071 1.88030 1.95877 1.89732 1.90052 1.91802 1.92638 1.85993 1.85543 1.90251 1.88421 1.96774 1.94244 1.90872 1.92687 1.93976 1.94010 1.87921 1.89363 1.88229 2.15524 1.91761 2.21033 2.15273 1.91624 2.21421 2.10671 2.05757 2.11889 2.11692 2.05901 2.10725 3.11326 -1.02980 1.01720 0.01241 -3.12847 1.20064 -1.01724 -3.02490 3.00315 0.87752 -1.19420 -0.00956 3.13633 3.11851 1.02439 -1.09798 -0.32908 -2.42320 1.73761 0.85195 -1.26687 2.97610 -1.95575 2.20861 0.16840 -3.02047 0.12918 -0.17362 2.97603 -0.34102 -2.42472 1.72423 -3.12541 1.07408 -1.06016 -2.98360 0.14984 -0.18318 2.95026 0.38192 2.47371 -1.69446 2.47821 -1.71319 0.40183 -1.69218 0.39960 2.51463 1.06187 -1.02883 3.14096 -3.06859 1.12389 -0.98950 -1.02436 -3.11506 1.05474 1.04697 -3.11092 -1.09114 -3.05018 -0.92489 1.09489 -0.94966 1.17564 -3.08776 1.10401 -3.09563 -0.94343 -1.09866 0.98488 3.13708 3.06685 -1.13280 1.01941 -0.95819 1.12588 -3.06058 -3.07162 -0.98754 1.10918 1.16520 -3.03391 -0.93719 3.13578 -0.00101 -0.00508 3.14133 3.12171 -0.01630 -0.01539 3.12979 -3.13890 -0.00100 -0.00229 3.13562 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00006 0.00011 -0.00014 -0.00002 -0.00021 -0.00004 0.00006 0.00009 -0.00002 -0.00007 -0.00010 -0.00004 -0.00004 0.00000 0.00007 0.00000 -0.00003 -0.00002 0.00000 0.00005 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00007 0.00000 -0.00004 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00011 -0.00009 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00007 0.00001 -0.00002 -0.00003 0.00002 -0.00005 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0.00005 0.00001 -0.00004 -0.00002 0.00005 -0.00001 0.00003 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00003 0.00002 0.00003 -0.00003 0.00003 -0.00001 0.00002 0.00004 -0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00003 0.00000 0.00003 0.00000 -0.00003 -0.00160 -0.00173 -0.00170 0.00001 -0.00003 -0.00033 -0.00027 -0.00029 0.00149 0.00154 0.00152 -0.00005 -0.00018 -0.00018 -0.00018 -0.00018 -0.00006 -0.00006 -0.00006 0.00036 0.00039 0.00035 0.00024 0.00027 0.00023 0.00003 0.00005 0.00014 0.00015 -0.00003 -0.00001 -0.00002 -0.00013 -0.00011 -0.00012 0.00000 -0.00001 0.00011 0.00009 0.00005 0.00003 0.00005 0.00003 0.00002 0.00003 0.00007 0.00005 0.00007 -0.00001 0.00014 0.00013 -0.00006 0.00008 0.00007 -0.00003 0.00011 0.00010 0.00014 0.00013 0.00012 0.00007 0.00007 0.00005 0.00008 0.00008 0.00007 -0.00004 -0.00006 -0.00007 0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00004 0.00000 -0.00001 -0.00005 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00005 -0.00004 0.00000 -0.00009 0.00010 0.00001 -0.00004 -0.00013 -0.00012 -0.00003 -0.00003 0.00006 -0.00010 0.00008 0.00009 -0.00009 -0.00001 -0.00018 -0.00003 0.00004 0.00007 0.00000 -0.00004 -0.00008 -0.00002 -0.00001 0.00001 0.00007 -0.00001 -0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00005 0.00001 0.00000 0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00011 -0.00009 0.00002 0.00000 0.00000 -0.00003 0.00004 -0.00005 0.00006 0.00002 0.00002 -0.00002 0.00005 -0.00006 0.00000 0.00002 -0.00003 -0.00005 0.00000 0.00006 0.00001 0.00003 -0.00001 0.00001 -0.00012 0.00007 0.00000 0.00003 0.00002 -0.00002 -0.00007 0.00003 0.00000 -0.00005 0.00005 0.00003 -0.00007 0.00015 -0.00011 0.00003 -0.00003 0.00006 0.00002 0.00004 -0.00007 -0.00005 0.00001 0.00006 -0.00006 0.00002 -0.00001 0.00002 -0.00004 -0.00002 -0.00001 0.00021 -0.00014 0.00011 -0.00012 0.00008 -0.00001 0.00000 -0.00010 0.00002 0.00001 -0.00006 0.00002 0.00003 -0.00007 0.00005 0.00002 0.00003 0.00003 -0.00005 0.00004 0.00001 -0.00006 -0.00344 -0.00360 -0.00358 0.00007 0.00008 -0.00031 -0.00027 -0.00032 0.00386 0.00405 0.00408 -0.00010 -0.00007 -0.00018 -0.00013 -0.00019 0.00017 0.00023 0.00016 0.00020 0.00020 0.00014 -0.00018 -0.00018 -0.00025 -0.00011 -0.00015 0.00024 0.00020 0.00004 0.00001 -0.00010 0.00013 0.00011 0.00000 0.00003 0.00007 -0.00003 0.00000 -0.00012 -0.00007 -0.00006 -0.00013 -0.00008 -0.00007 -0.00009 -0.00004 -0.00003 -0.00013 0.00000 0.00009 -0.00010 0.00003 0.00012 -0.00011 0.00002 0.00011 -0.00024 -0.00026 -0.00032 -0.00023 -0.00024 -0.00030 -0.00029 -0.00031 -0.00037 0.00013 0.00002 -0.00017 0.00009 -0.00002 -0.00021 0.00019 0.00009 -0.00010 -0.00071 -0.00079 -0.00079 -0.00066 -0.00075 -0.00074 -0.00063 -0.00071 -0.00071 -0.00019 -0.00016 -0.00018 -0.00015 -0.00025 -0.00017 -0.00022 -0.00014 0.00002 -0.00006 -0.00002 -0.00010 2.81058 2.63931 2.38330 2.78775 1.87559 2.82593 2.64625 2.37475 2.36977 2.78412 2.75318 2.66607 2.78140 2.64777 1.92188 2.95186 2.08827 2.09842 2.08509 2.09660 2.89776 2.09855 2.08872 2.09019 2.08907 2.92111 2.89651 2.09055 2.91392 2.09577 2.09296 2.08788 2.08647 2.08622 2.09078 2.08778 2.80589 2.80422 2.57220 2.06971 2.06981 2.02335 1.87509 2.02897 2.17388 1.94944 2.11779 1.96327 2.16668 2.09644 1.78961 1.95425 1.94288 1.95106 1.93239 1.89310 1.77660 1.95853 1.95018 1.94706 1.93447 1.89583 2.00143 1.93280 1.85212 1.87016 1.92073 1.88405 2.20691 2.22119 1.85505 1.87762 1.89396 1.90475 1.97280 1.93127 1.88240 1.95259 1.92132 1.81032 1.97955 1.91066 1.88031 1.95883 1.89726 1.90054 1.91801 1.92640 1.85989 1.85541 1.90250 1.88442 1.96760 1.94254 1.90860 1.92695 1.93974 1.94010 1.87910 1.89365 1.88230 2.15519 1.91763 2.21037 2.15266 1.91629 2.21423 2.10674 2.05760 2.11884 2.11696 2.05902 2.10720 3.10981 -1.03339 1.01362 0.01248 -3.12839 1.20033 -1.01751 -3.02522 3.00701 0.88157 -1.19011 -0.00966 3.13626 3.11833 1.02427 -1.09817 -0.32891 -2.42297 1.73778 0.85216 -1.26667 2.97623 -1.95593 2.20843 0.16815 -3.02059 0.12903 -0.17339 2.97623 -0.34099 -2.42471 1.72413 -3.12527 1.07419 -1.06016 -2.98357 0.14991 -0.18321 2.95027 0.38180 2.47363 -1.69452 2.47809 -1.71327 0.40176 -1.69226 0.39957 2.51460 1.06174 -1.02883 3.14105 -3.06869 1.12393 -0.98938 -1.02446 -3.11503 1.05485 1.04673 -3.11118 -1.09146 -3.05041 -0.92513 1.09459 -0.94995 1.17533 -3.08813 1.10415 -3.09561 -0.94359 -1.09857 0.98486 3.13688 3.06704 -1.13271 1.01931 -0.95890 1.12509 -3.06136 -3.07228 -0.98829 1.10843 1.16457 -3.03462 -0.93789 3.13558 -0.00116 -0.00526 3.14118 3.12146 -0.01647 -0.01561 3.12964 -3.13888 -0.00106 -0.00231 3.13552 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.008598 0.002071 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.226424e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 20 20 21 13 18 12 14 39 16 19 18 19 9 11 12 10 12 28 10 22 23 24 25 13 26 27 29 30 15 16 31 17 32 33 34 35 36 37 38 20 21 21 40 41 1.4873 1.3966 1.2611 1.4753 0.9925 1.4955 1.4004 1.2566 1.254 1.4733 1.4569 1.4109 1.4719 1.4011 1.017 1.562 1.1051 1.1104 1.1034 1.1095 1.5334 1.1105 1.1053 1.1061 1.1055 1.5458 1.5328 1.1063 1.542 1.109 1.1075 1.1048 1.1041 1.104 1.1064 1.1048 1.4849 1.484 1.3611 1.0952 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 13 14 16 9 9 11 10 10 12 7 7 7 10 10 22 8 8 8 9 9 24 7 7 7 13 13 26 2 2 7 1 1 1 11 11 29 3 3 3 15 15 16 14 14 14 17 17 32 4 4 4 14 14 34 15 15 15 36 36 37 1 1 5 4 4 6 18 18 21 19 19 20 1 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 18 39 19 11 12 12 12 28 28 10 22 23 22 23 23 9 24 25 24 25 25 13 26 27 26 27 27 7 8 8 11 29 30 29 30 30 15 16 31 16 31 31 17 32 33 32 33 33 14 34 35 34 35 35 36 37 38 37 38 38 5 20 20 6 21 21 21 40 40 20 41 41 115.931 107.4322 116.2544 124.5507 111.6934 121.3393 112.488 124.1385 120.1206 102.537 111.9693 111.3206 111.7903 110.7177 108.4633 101.7913 112.2137 111.7378 111.5581 110.8438 108.6193 114.6734 110.7395 106.1174 107.1536 110.0538 107.946 126.4469 127.2673 106.284 107.5779 108.5197 109.1254 113.0392 110.652 107.8551 111.8715 110.0827 103.7217 113.4241 109.4759 107.7333 112.2292 108.7083 108.892 109.8943 110.3736 106.5661 106.308 109.0057 107.9574 112.7434 111.2935 109.3616 110.4013 111.1398 111.1593 107.6706 108.4967 107.8474 123.4863 109.8708 126.6429 123.3423 109.7922 126.8649 120.7058 117.89 121.4037 121.2906 117.9723 120.7367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 13 13 39 39 39 19 19 19 16 16 11 11 11 12 12 12 9 9 9 12 12 12 9 9 11 11 12 12 12 28 28 28 10 10 28 28 7 7 7 22 22 22 23 23 23 7 7 7 26 26 26 27 27 27 3 3 3 16 16 16 31 31 31 3 3 3 15 15 15 31 31 31 14 14 14 32 32 32 33 33 33 1 1 5 5 4 4 6 6 18 18 40 1 1 1 1 1 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 13 13 13 18 18 14 14 14 16 16 16 19 19 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 10 10 10 10 10 10 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 11 29 30 5 20 15 16 31 14 34 35 6 21 10 22 23 10 22 23 13 26 27 13 26 27 2 8 2 8 9 24 25 9 24 25 2 7 2 7 8 24 25 8 24 25 8 24 25 1 29 30 1 29 30 1 29 30 17 32 33 17 32 33 17 32 33 4 34 35 4 34 35 4 34 35 36 37 38 36 37 38 36 37 38 21 40 21 40 20 41 20 41 19 41 19 178.3765 -59.0031 58.2814 0.7111 -179.2481 68.7915 -58.2835 -173.3143 172.0681 50.278 -68.4225 -0.5479 179.6986 178.6773 58.6932 -62.9098 -18.8549 -138.8391 99.5579 48.8134 -72.5863 170.518 -112.056 126.5443 9.6485 -173.0604 7.4016 -9.9479 170.5141 -19.5392 -138.9263 98.7908 -179.0726 61.5403 -60.7426 -170.9478 8.5851 -10.4953 169.0377 21.8827 141.7329 -97.0852 141.9911 -98.1587 23.0233 -96.9546 22.8957 144.0776 60.8405 -58.9477 179.9638 -175.8174 64.3944 -56.6942 -58.6913 -178.4795 60.4319 59.987 -178.2428 -62.5175 -174.7626 -52.9924 62.7329 -54.4113 67.359 -176.9158 63.2553 -177.3668 -54.0545 -62.9486 56.4292 179.7416 175.7176 -64.9045 58.4078 -54.9002 64.5084 -175.3582 -175.9908 -56.5821 63.5512 66.7611 -173.8302 -53.6969 179.6668 -0.0577 -0.2908 179.9848 178.8607 -0.9337 -0.882 179.3236 -179.8458 -0.0571 -0.1311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1488999999998 AuxInfo=1/0/N:17,15,20,21,10,9,11,13,16,14,18,19,12,8,7,3,5,6,2,1,4/CRV:3.3,4.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:41OO1OOO1O1NNCCCC3CCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s2s7s8;s1s11;s3;s14;s4s14;s15;s1s5;s4s6;s18;s19s20;s9;s9;s10;s10;s11;s11;s8;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s3;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.092268 0.000000 8.336500 10.100146 0.000000 5.816705 7.506793 2.826863 0.000000 2.310386 5.367657 7.109671 4.957298 0.000000 4.956563 5.759912 4.798612 2.310315 5.097421 0.000000 2.843067 2.359408 10.767101 8.344974 4.844241 7.094342 0.000000 4.237912 2.341474 10.904296 8.634966 6.248032 7.040444 2.260460 0.000000 3.892959 3.546520 11.356885 9.143488 5.531345 8.015127 1.452243 2.346413 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5.761421 4.622964 5.678839 4.454682 4.452864 7.275817 6.724298 6.195792 5.122038 5.292778 8.533990 8.926807 8.656406 6.258471 0.000000 4.051516 7.469651 4.698463 2.496656 2.655914 3.383154 6.868880 7.772917 7.017013 7.950009 6.433906 7.264251 5.100214 4.683381 4.774898 3.991743 6.028075 2.700050 2.219597 2.139226 1.095292 7.657420 6.117727 7.885562 8.997579 7.236281 6.614756 8.424769 5.158506 5.152749 5.744330 5.144012 3.923090 4.469579 4.445522 6.057420 6.910277 6.360556 3.862740 3.119046 0.000000 0.7007957 0.0806571 0.0774216 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= 232 232 232 232 232 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 10231 LenP2D= 31511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.33D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 232 232 232 232 232 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1066.40626782636 -1066.45041835470 -0.044150528341 -1066.51387335920 -0.063455004504 -1064.39021417133 2.123659187872 -1066.74326662446 -2.353052453125 -1066.66870950323 0.074557121226 -1066.82399570492 -0.155286201689 -1066.88687188337 -0.062876178453 -1066.89184376184 -0.004971878466 -1066.89247655471 -0.000632792869 -1066.89255338075 -0.000076826048 -1066.89256135053 -0.000007969774 -1066.89260940655 -0.000048056019 -1066.89260973450 -0.000000327951 -1066.89260952924 0.000000205257 -1066.89261093953 -0.000001410289 -1066.89261099581 -0.000000056276 -1066.89261100063 -0.000000004820 -1066.89261100093 -0.000000000300 -1066.89261100094 -0.000000000011 -1066.89261100097 -0.000000000034 -1066.89261100 21 1.063565336833e+03 -5.778741089830e+03 2.007666363144e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209132 IEndB= 209132 NGot= 402653184 MDV= 402523443 LenX= 402523443 LenY= 402460502 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.55106162e+00 6.86318729e-01 8.45069704e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011090378 -0.012582646 -0.008355948 0.025867194 -0.009463538 -0.044350927 0.015033288 -0.013202689 0.028380598 0.014282095 0.017306071 0.009770847 0.005636143 0.046929771 0.022595414 -0.003341585 -0.043327606 -0.020849683 -0.008993854 -0.017229918 0.000335338 0.010924221 0.006643537 -0.010229315 0.003972947 0.015444558 0.000458263 -0.010022586 -0.020865008 0.010790510 0.007622311 -0.014857335 -0.009449315 -0.015774089 0.001649156 0.025584109 -0.018281238 0.022401957 0.004295706 -0.014836511 0.014510891 -0.015147548 0.007307046 0.002484335 -0.004751037 0.024184832 -0.026062590 -0.007681194 0.004236602 0.002489811 -0.000863317 0.015314322 -0.044958041 -0.017704357 -0.021236414 0.042478486 0.016097973 -0.013274105 0.005010305 -0.000243767 0.013238849 -0.005953305 -0.000059666 -0.007467027 0.004480888 0.003677758 0.000012719 0.004830026 0.010985589 -0.002105110 0.001305124 0.010218930 -0.010995167 0.001249179 0.005919243 -0.002943453 0.007568762 0.001156777 0.000354106 0.000492478 -0.007350233 0.001939931 0.001515796 -0.003823229 0.001114448 0.004310789 0.006530260 0.002364287 0.008221044 -0.000359298 0.002858411 -0.004717567 0.001395835 -0.001116049 -0.000941318 -0.008023448 -0.009109832 0.001080377 -0.000410703 -0.001292461 -0.003715440 -0.006413728 -0.000910863 -0.006636076 0.000630373 0.000239842 -0.000671678 0.006017917 0.006653496 -0.003927766 -0.000126568 0.002951891 0.005922156 -0.003127987 -0.012209749 0.010521731 0.004855062 -0.002275690 -0.005514319 -0.003120711 0.001167182 0.005779613 0.002745479 0.046929771 0.013615712 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1066.92134972417 -1066.92137767782 -0.000027953643 -1066.92137751505 0.000000162769 -1066.92137783506 -0.000000320009 -1066.92137794530 -0.000000110244 -1066.92137796041 -0.000000015109 -1066.92137796062 -0.000000000204 -1066.92137796064 -0.000000000020 -1066.92137796067 -0.000000000037 -1066.92137796 9 1.062044272352e+03 -5.700634320605e+03 1.969457296872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209132 IEndB= 209132 NGot= 402653184 MDV= 402523443 LenX= 402523443 LenY= 402460502 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823894 -18.822334 -18.775267 -18.775130 -18.759283 -18.722720 -14.024862 -14.018405 -10.045979 -10.045075 -10.014864 -9.971176 -9.964335 -9.960797 -9.955291 -9.953777 -9.949569 -9.948803 -9.946914 -9.899811 -9.881471 -1.022977 -1.021942 -0.955669 -0.947621 -0.944933 -0.926148 -0.882433 -0.824703 -0.760271 -0.725575 -0.715697 -0.688669 -0.678981 -0.641925 -0.608688 -0.588372 -0.576902 -0.549825 -0.531174 -0.515294 -0.503458 -0.492422 -0.470150 -0.461926 -0.455587 -0.450751 -0.444874 -0.431040 -0.424979 -0.423195 -0.413221 -0.405775 -0.402361 -0.400102 -0.386854 -0.382445 -0.373020 -0.368512 -0.362391 -0.357930 -0.357473 -0.345296 -0.341795 -0.334276 -0.329630 -0.320274 -0.316596 -0.311334 -0.297258 -0.274634 -0.273548 -0.272254 -0.270744 -0.247423 -0.242998 -0.223587 -0.214148 -0.206043 -0.196463 -0.132936 -0.035062 0.013147 0.022496 0.025546 0.039024 0.050465 0.058272 0.069601 0.077487 0.086152 0.096169 0.101301 0.102392 0.107309 0.114081 0.118853 0.121449 0.128345 0.131666 0.132780 0.139287 0.144397 0.151735 0.152576 0.160031 0.160504 0.163722 0.171999 0.177771 0.181228 0.187622 0.191959 0.194397 0.201152 0.210102 0.212197 0.221106 0.228098 0.230647 0.235143 0.240472 0.247545 0.253324 0.268923 0.272154 0.277355 0.279200 0.291135 0.295667 0.300253 0.303358 0.307095 0.311657 0.318349 0.324284 0.327323 0.336729 0.351823 0.352073 0.360211 0.362213 0.365367 0.376959 0.380781 0.387915 0.390222 0.398214 0.403872 0.413156 0.421915 0.427114 0.446413 0.450123 0.468407 0.474196 0.479696 0.488934 0.496607 0.511353 0.528598 0.540061 0.555285 0.569400 0.578111 0.601497 0.619938 0.652607 0.670112 0.679810 0.688574 0.708169 0.725973 0.726962 0.739992 0.756597 0.762278 0.779823 0.792568 0.801180 0.804864 0.810978 0.825300 0.836181 0.843307 0.850184 0.864369 0.865092 0.890314 0.895687 0.903433 0.921101 0.933871 0.938217 0.964025 0.974488 0.982422 0.983438 0.992094 0.997412 1.007495 1.044423 1.058787 1.064878 1.085633 1.093780 1.104410 1.108278 1.120462 1.130421 1.150462 1.158640 1.176022 1.207230 1.218801 1.228460 1.255784 1.268895 1.303966 1.374885 1.393432 1.398903 1.490292 1.627426 1.635659 1.665050 1.672990 1.753916 1.769939 22.280065 22.385349 22.421271 22.457042 22.472703 22.506019 22.526738 22.568111 22.589663 22.604806 22.611917 22.653611 22.691699 31.466641 31.491163 41.484101 41.496573 41.500757 41.532488 41.540673 41.564342 29.115663 29.115276 29.117096 29.117199 29.118676 29.118046 22.046565 22.046311 15.957027 15.956949 15.959401 15.958476 15.957780 15.959817 15.959168 15.958682 15.953292 15.954703 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-0.000016409 0.000006940 -0.000000157 -0.000000019 0.000019827 0.000000797 0.000006700 0.000003452 -0.000001457 0.000007731 -0.000000916 0.000001645 0.000002434 -0.000000982 0.000001516 0.000002982 -0.000002363 -0.000002727 0.000000990 -0.000007665 0.000004816 0.000001849 0.000002061 0.000003166 0.000002866 0.000003984 0.000001668 0.000000207 0.000003788 0.000013103 -0.000001165 -0.000005769 0.000006037 -0.000001168 -0.000000767 -0.000004261 0.000003298 0.000000262 280.1488999999998 AuxInfo=1/0/N:17,15,20,21,10,9,11,13,16,14,18,19,12,8,7,3,5,6,2,1,4/CRV:3.3,4.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:41OO1OOO1O1NNCCCC3CCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s2s7s8;s1s11;s3;s14;s4s14;s15;s1s5;s4s6;s18;s19s20;s9;s9;s10;s10;s11;s11;s8;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s3;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000085934 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H20N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.1488999999998 0 1 AuxInfo=1/0/N:17,15,20,21,10,9,11,13,16,14,18,19,12,8,7,3,5,6,2,1,4/CRV:3.3,4.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:41OO1OOO1O1NNCCCC3CCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s2s7s8;s1s11;s3;s14;s4s14;s15;s1s5;s4s6;s18;s19s20;s9;s9;s10;s10;s11;s11;s8;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s3;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17844.inp" -scrdir="/scratch/" chk=000085934-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 000085934 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000124 0.000030 0.062941 0.022577 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.668664e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1602.2113394409 250 584 250 80 80 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1488999999998 AuxInfo=1/0/N:17,15,20,21,10,9,11,13,16,14,18,19,12,8,7,3,5,6,2,1,4/CRV:3.3,4.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:41OO1OOO1O1NNCCCC3CCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s2s7s8;s1s11;s3;s14;s4s14;s15;s1s5;s4s6;s18;s19s20;s9;s9;s10;s10;s11;s11;s8;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s3;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.789758 0.000000 8.579117 11.530779 0.000000 5.979409 8.762074 2.870197 0.000000 2.338024 6.124697 7.282823 5.099938 0.000000 5.126505 7.046465 4.934302 2.337486 5.240611 0.000000 2.940425 2.386446 11.208006 8.644991 4.960129 7.399531 0.000000 4.346184 2.386148 11.576187 9.056760 6.457214 7.416976 2.249967 0.000000 3.536486 3.602167 11.159555 8.806838 5.152581 7.704348 1.473293 2.354980 0.000000 4.629415 3.604631 11.777094 9.433167 6.422932 8.055790 2.368460 1.471868 1.562023 0.000000 2.437440 2.933369 11.005511 8.413366 4.257849 7.396348 1.456941 3.635945 2.593836 3.792853 0.000000 3.491967 1.261144 11.366664 8.710790 5.752692 7.135764 1.410867 1.401145 2.387011 2.388979 2.500286 0.000000 1.487347 4.011752 9.741657 7.264150 2.755649 6.592604 2.517785 4.517287 3.128481 4.521784 1.533410 3.559280 0.000000 8.390573 11.099408 1.475258 2.423476 7.336630 4.252769 11.065629 11.391476 11.195191 11.772756 10.823852 11.093525 9.646800 0.000000 8.516477 11.355023 2.502978 2.968297 7.305849 4.874876 11.341543 11.911100 11.609903 12.330726 10.906191 11.439519 9.684174 1.545790 0.000000 7.283199 9.733395 2.465486 1.495512 6.577667 2.766795 9.835008 10.014456 9.999837 10.477064 9.694492 9.753038 8.631757 1.532757 2.573437 0.000000 9.890499 12.848779 3.021986 4.400404 8.487957 6.397871 12.750241 13.386791 12.980245 13.749405 12.265236 12.911467 10.983868 2.563347 1.542006 3.938669 0.000000 1.396620 5.100326 7.317437 4.827017 1.256642 4.430428 4.260304 5.520857 4.601699 5.699688 3.734254 4.814615 2.445296 7.204070 7.294817 6.220961 8.618794 0.000000 4.834444 7.391187 4.213492 1.400351 4.417361 1.253990 7.397551 7.732223 7.635602 8.200594 7.237117 7.372043 6.213676 3.725580 4.212391 2.459744 5.705399 3.850814 0.000000 2.359059 5.377114 6.325297 3.640935 2.451790 2.947617 5.057659 5.805134 5.402951 6.198574 4.781139 5.245559 3.739801 6.058716 6.288334 4.924325 7.712973 1.484869 2.480539 0.000000 3.635395 6.713761 4.992112 2.360190 2.934383 2.451018 6.377683 7.063846 6.608274 7.392904 6.072376 6.585052 4.905124 4.762920 5.005585 3.751028 6.405570 2.474190 1.483977 1.361139 0.000000 4.228578 4.420061 11.867942 9.602115 5.564596 8.659429 2.147078 3.259625 1.105070 2.223201 2.927887 3.254429 3.468123 11.980990 12.350800 10.852978 13.673135 5.230458 8.494055 6.209222 7.371431 0.000000 3.077431 4.136450 10.161525 7.913168 4.389788 6.971400 2.143209 2.933422 1.110447 2.213649 2.947436 2.998672 2.917389 10.273447 10.730877 9.123925 12.072278 3.888745 6.809221 4.656813 5.762978 1.797645 0.000000 5.024576 4.427457 11.408110 9.223884 6.606001 7.892984 3.266573 2.147525 2.219009 1.103396 4.632166 3.254795 5.099254 11.489499 12.168766 10.204411 13.566622 5.900230 8.047737 6.256936 7.333122 2.838699 2.395641 0.000000 5.548830 4.129885 12.869250 10.534736 7.330158 9.153456 2.948590 2.146373 2.214528 1.109473 4.315000 2.999328 5.233419 12.878786 13.423946 11.586228 14.838121 6.673966 9.302399 7.257776 8.468675 2.402570 3.069013 1.797256 0.000000 3.387351 3.718641 11.869419 9.341651 4.853487 8.447624 2.121747 4.318582 3.001666 4.254470 1.110512 3.270791 2.142207 11.737703 11.759871 10.666503 13.072375 4.561445 8.219710 5.743936 6.984959 2.925615 3.506680 5.157406 4.538602 0.000000 2.671258 2.423427 11.145677 8.435442 4.658629 7.264202 2.058754 3.860678 3.449397 4.385310 1.105304 2.508905 2.176099 10.818112 10.830149 9.651561 12.218911 3.987982 7.212587 4.842353 6.154760 3.907661 3.833293 5.266311 4.902643 1.792022 0.000000 5.161233 2.683549 12.012139 9.493090 7.311757 7.684217 3.204655 1.017010 3.346428 2.209255 4.536242 2.104207 5.454305 11.765672 12.343585 10.335832 13.843172 6.302210 8.145634 6.410323 7.634208 4.202084 3.888690 2.642524 2.634846 5.218487 4.607451 0.000000 2.116762 4.755569 9.704326 7.423072 2.700598 6.949326 2.833114 4.746069 2.899637 4.409205 2.214112 4.052512 1.106073 9.776655 9.890774 8.825892 11.135567 2.705602 6.467830 4.070207 5.104258 3.034710 2.482671 4.846380 5.093947 2.547550 3.118875 5.737711 0.000000 2.124092 4.706943 9.851151 7.408396 2.707039 6.946342 3.459837 5.530489 4.169722 5.583415 2.183854 4.454942 1.105498 9.719345 9.581995 8.811713 10.817671 2.709616 6.460857 4.069122 5.099643 4.375118 3.991006 6.195605 6.234143 2.461065 2.527611 6.441930 1.787553 0.000000 9.344538 11.871856 2.043155 3.380745 8.398084 4.877740 11.952301 12.139884 12.076046 12.564468 11.770994 11.897734 10.642398 1.106273 2.180278 2.146189 2.762688 8.204900 4.571715 6.992386 5.739781 12.896167 11.162520 12.241038 13.673474 12.713228 11.735302 12.447682 10.788228 10.747355 0.000000 8.575922 11.163572 3.443901 3.288955 7.592018 4.752559 11.372320 11.895920 11.764054 12.440884 10.919339 11.368140 9.788889 2.172361 1.109029 2.758124 2.184399 7.452060 4.298535 6.371979 5.199423 12.552706 10.952372 12.338644 13.531107 11.799705 10.731993 12.275278 10.113799 9.666082 2.549944 0.000000 7.716677 10.746842 2.769529 2.631038 6.355061 4.684559 10.596625 11.331616 10.873296 11.695662 10.079926 10.796143 8.803781 2.173659 1.107548 2.836286 2.189427 6.450899 3.808439 5.586352 4.306963 11.561498 9.996751 11.583303 12.772921 10.885655 10.038694 11.835072 8.990873 8.642928 3.088065 1.776806 0.000000 7.388224 9.540616 3.444130 2.129181 6.929346 2.608494 9.900974 10.024620 10.206962 10.633387 9.741175 9.699597 8.782089 2.208937 2.842401 1.104840 4.253756 6.442126 2.667615 5.073367 4.053629 11.109852 9.412297 10.431985 11.736129 10.741237 9.574053 10.281329 9.106496 8.936415 2.552118 2.571718 3.200365 0.000000 7.503316 9.782062 2.694364 2.115135 6.942605 2.845335 9.863875 9.831563 9.908912 10.254781 9.882563 9.724909 8.878547 2.190329 3.532966 1.104115 4.747818 6.513223 2.781924 5.180244 4.108227 10.785749 9.013144 9.878891 11.361077 10.881577 9.897259 10.096156 9.005355 9.185027 2.487728 3.780952 3.839684 1.802384 0.000000 10.053817 13.176468 2.652678 4.587511 8.491884 6.762791 12.893121 13.552162 13.007488 13.801422 12.435923 13.136084 11.094078 2.779170 2.187103 4.244778 1.103985 8.728410 5.962851 7.902610 6.556679 13.651646 12.048966 13.562109 14.883466 13.213797 12.486284 14.046693 11.136442 10.953858 3.035945 3.101703 2.578414 4.799006 4.909806 0.000000 10.712810 13.506237 3.459668 5.026440 9.434984 6.837458 13.530717 14.039068 13.767249 14.455336 13.103272 13.606742 11.868831 2.867244 2.198278 4.255877 1.106384 9.479465 6.308310 8.473979 7.178781 14.504231 12.865031 14.241399 15.554366 13.949108 13.020526 14.435221 12.047568 11.742517 2.618865 2.518344 3.112291 4.446419 4.951873 1.784485 0.000000 10.126909 13.133889 4.003470 5.034416 8.652283 6.996155 13.036577 13.819605 13.344546 14.197133 12.436741 13.244891 11.142056 3.525140 2.197336 4.762196 1.104815 8.859585 6.256063 8.063242 6.805818 14.001082 12.469399 14.087445 15.270557 13.192916 12.352574 14.311155 11.333789 10.867564 3.803392 2.562415 2.506975 4.962316 5.669177 1.792567 1.787165 0.000000 7.803936 10.917547 0.992524 2.454908 6.384085 4.665505 10.455747 10.945288 10.385670 11.082647 10.212108 10.703031 8.903345 2.009673 2.736219 2.611649 3.423267 6.504111 3.755507 5.625618 4.288028 11.049968 9.375786 10.741050 12.163928 11.039853 10.401760 11.443235 8.822891 8.996059 2.866085 3.704809 2.590764 3.644697 2.916614 3.017564 4.091659 4.243125 0.000000 2.495929 4.691898 6.850779 4.075034 3.384214 2.691098 4.784409 5.198628 5.239838 5.806749 4.705348 4.683738 3.982707 6.444238 6.771067 5.141314 8.261646 2.219429 2.723056 1.095242 2.146121 6.170030 4.618401 5.883195 6.874504 5.761421 4.622964 5.678840 4.454682 4.452864 7.275817 6.724297 6.195792 5.122039 5.292779 8.533990 8.926808 8.656407 6.258471 0.000000 4.051517 7.469651 4.698462 2.496656 2.655914 3.383153 6.868881 7.772917 7.017014 7.950010 6.433906 7.264252 5.100214 4.683381 4.774898 3.991743 6.028074 2.700050 2.219597 2.139226 1.095292 7.657421 6.117727 7.885562 8.997580 7.236281 6.614757 8.424770 5.158507 5.152750 5.744329 5.144011 3.923089 4.469579 4.445522 6.057421 6.910277 6.360556 3.862739 3.119046 0.000000 C13H20N2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1488999999998 AuxInfo=1/0/N:17,15,20,21,10,9,11,13,16,14,18,19,12,8,7,3,5,6,2,1,4/CRV:3.3,4.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:41OO1OOO1O1NNCCCC3CCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s2s7s8;s1s11;s3;s14;s4s14;s15;s1s5;s4s6;s18;s19s20;s9;s9;s10;s10;s11;s11;s8;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s3;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7007957 0.0806571 0.0774216 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= 13861 NPrTT= 70626 LenC2= 10231 LenP2D= 31511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.33D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 232 232 232 232 232 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1066.44850829092 -1066.47285328583 -0.024344994909 -1066.56369916971 -0.090845883881 -1064.25386630664 2.309832863076 -1066.77964176515 -2.525775458517 -1066.67220350607 0.107438259088 -1066.84884839706 -0.176644890993 -1066.91094790360 -0.062099506539 -1066.92034134262 -0.009393439020 -1066.92127293262 -0.000931590007 -1066.92133948400 -0.000066551373 -1066.92135476836 -0.000015284366 -1066.92136139873 -0.000006630372 -1066.92135987501 0.000001523728 -1066.92136188556 -0.000002010553 -1066.92136188765 -0.000000002094 -1066.92136191883 -0.000000031176 -1066.92136192970 -0.000000010870 -1066.92136193040 -0.000000000697 -1066.92136193045 -0.000000000052 -1066.92136193041 0.000000000034 -1066.92136193 21 1.062044354933e+03 -5.700634325141e+03 1.969457268837e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327048. IVT= 209548 IEndB= 209548 NGot= 939524096 MDV= 447103549 LenX= 447103549 LenY= 447040608 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= 31375 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129744. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 3.35D+02 1.01D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.46D+02 3.68D+00. 123 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 4.92D-01 8.99D-02. 123 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 3.76D-04 2.18D-03. 75 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 4.26D-08 1.40D-05. 8 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 3.77D-12 1.46D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 8.77D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 578 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.782 -8.667 166.382 0.989 7.654 140.871 339.975 -9.764 300.963 16.248 40.868 257.050 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2737S 2017-06-14T02:15:06.000+02:00 -18.82390 -18.82234 -18.77527 -18.77513 -18.75928 -18.72272 -14.02486 -14.01840 -10.04598 -10.04508 -10.01486 -9.97117 -9.96434 -9.96080 -9.95529 -9.95378 -9.94957 -9.94880 -9.94691 -9.89981 -9.88147 -1.02298 -1.02194 -0.95567 -0.94762 -0.94493 -0.92615 -0.88243 -0.82470 -0.76027 -0.72557 -0.71570 -0.68867 -0.67898 -0.64192 -0.60869 -0.58837 -0.57690 -0.54983 -0.53117 -0.51529 -0.50346 -0.49242 -0.47015 -0.46193 -0.45559 -0.45075 -0.44487 -0.43104 -0.42498 -0.42320 -0.41322 -0.40578 -0.40236 -0.40010 -0.38685 -0.38244 -0.37302 -0.36851 -0.36239 -0.35793 -0.35747 -0.34530 -0.34179 -0.33428 -0.32963 -0.32027 -0.31660 -0.31133 -0.29726 -0.27463 -0.27355 -0.27226 -0.27074 -0.24742 -0.24300 -0.22359 -0.21415 -0.20604 -0.19646 -0.13293 -0.03506 0.01315 0.02249 0.02554 0.03902 0.05046 0.05827 0.06960 0.07749 0.08615 0.09617 0.10130 0.10239 0.10731 0.11408 0.11885 0.12145 0.12834 0.13167 0.13278 0.13929 0.14440 0.15173 0.15258 0.16003 0.16051 0.16372 0.17200 0.17777 0.18123 0.18762 0.19196 0.19439 0.20115 0.21010 0.21220 0.22111 0.22810 0.23064 0.23514 0.24047 0.24755 0.25331 0.26892 0.27214 0.27736 0.27920 0.29113 0.29566 0.30025 0.30336 0.30709 0.31166 0.31835 0.32428 0.32732 0.33674 0.35182 0.35207 0.36022 0.36221 0.36537 0.37696 0.38078 0.38792 0.39022 0.39821 0.40387 0.41317 0.42191 0.42712 0.44642 0.45011 0.46842 0.47419 0.47969 0.48894 0.49661 0.51136 0.52860 0.54006 0.55529 0.56940 0.57811 0.60150 0.61993 0.65261 0.67012 0.67980 0.68856 0.70817 0.72596 0.72696 0.74000 0.75660 0.76229 0.77982 0.79257 0.80119 0.80486 0.81098 0.82530 0.83619 0.84331 0.85019 0.86437 0.86510 0.89031 0.89569 0.90344 0.92110 0.93387 0.93822 0.96403 0.97449 0.98242 0.98343 0.99210 0.99741 1.00750 1.04441 1.05879 1.06488 1.08563 1.09378 1.10441 1.10828 1.12046 1.13042 1.15046 1.15864 1.17602 1.20723 1.21880 1.22845 1.25578 1.26890 1.30396 1.37487 1.39344 1.39891 1.49029 1.62743 1.63566 1.66505 1.67299 1.75391 1.76993 22.28006 22.38535 22.42127 22.45704 22.47270 22.50602 22.52674 22.56811 22.58966 22.60481 22.61192 22.65361 22.69170 31.46664 31.49116 41.48410 41.49657 41.50076 41.53249 41.54067 41.56434 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.255579 -0.282878 -0.443487 -0.295731 -0.244430 -0.232884 -0.167251 -0.399802 -0.351982 -0.376466 -0.389441 0.251531 -0.266042 -0.076647 -0.376232 -0.304714 -0.679194 0.269344 0.277474 -0.272544 -0.276602 0.226748 0.230439 0.229983 0.226292 0.214859 0.268820 0.322896 0.234819 0.244507 0.213729 0.195020 0.217931 0.232242 0.257209 0.238345 0.205245 0.215135 0.343108 0.294878 0.281353 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O O N N C C C C C C C C C C C C C -0.255579 -0.282878 -0.100379 -0.295731 -0.244430 -0.232884 -0.167251 -0.076906 0.105205 0.079809 0.094239 0.251531 0.213284 0.137082 0.036718 0.184737 -0.020469 0.269344 0.277474 0.022334 0.004751 0.00000 -9.16286683e-01 4.66703165e-01 1.17019563e+00 2.41781725e+02 -8.66667972e+00 1.66382180e+02 9.89473018e-01 7.65394091e+00 1.40871315e+02 -6.1003 -2.1606 0.0002 0.0003 0.0008 3.1275 11.2609 18.6924 23.2648 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.1194 18.6779 22.9321 30.5454 35.4467 42.6336 51.6043 75.4347 87.9760 111.2104 119.5943 142.3408 170.0202 171.3540 188.4421 204.5799 209.9218 223.6676 234.9794 248.9042 253.4839 278.2979 296.9110 334.5857 363.6213 388.8351 422.1829 451.5800 456.1040 501.2690 534.0177 594.2460 607.0403 612.9836 657.0240 690.0849 704.9223 723.6752 746.6584 750.3798 759.7211 804.9493 818.3036 878.0936 885.0680 890.4896 918.7150 935.0088 944.1273 955.5028 967.7052 983.7834 1005.1316 1011.3852 1026.0694 1027.4114 1054.5781 1076.3705 1099.9619 1105.5392 1124.7646 1127.6310 1130.3674 1137.0912 1181.4326 1197.8766 1213.8147 1223.2708 1230.8627 1242.9794 1271.0190 1279.5119 1287.5435 1289.6284 1297.8435 1306.3812 1309.2536 1349.0328 1355.6150 1360.2057 1370.0523 1375.7852 1390.1456 1393.8123 1418.1316 1451.2296 1452.2574 1461.1279 1469.3891 1473.7869 1488.0039 1497.0572 1502.2549 1610.1412 1620.8810 1659.9321 1681.3329 2948.1315 2960.7076 2963.7423 2977.3511 2982.6178 3005.2039 3014.7277 3024.9052 3032.6620 3044.0831 3053.6582 3056.5093 3071.4810 3076.2093 3087.8339 3092.0775 3159.4129 3164.7968 3542.1779 3621.9099 5.4756 5.0760 5.9241 6.0525 5.2266 5.0757 4.9769 3.2618 6.4341 3.2486 4.2107 2.4274 2.9357 4.7398 3.9665 1.6893 3.1422 2.6677 4.1246 3.7481 3.7065 5.7809 2.8200 3.2722 2.3569 1.1446 3.6402 2.5032 1.1295 3.9250 3.6256 4.9368 3.9649 3.9971 6.3558 4.8578 9.7873 10.4194 3.2400 4.2807 1.8114 2.1697 2.9295 2.4989 1.4819 2.7942 2.1307 2.7258 4.7811 2.4964 3.4390 1.6370 2.4412 1.0872 2.0265 2.8122 2.2314 2.3544 1.8150 1.6310 2.2431 1.9435 3.6303 2.6266 1.2478 1.1734 1.3362 1.3994 1.2206 1.6376 1.6615 1.5765 2.0700 2.1977 1.2981 1.3197 1.3857 1.5289 1.4111 1.4468 1.4005 1.2350 1.2063 1.5787 2.2763 1.0813 1.0810 1.0770 1.0789 1.0418 1.0579 1.1243 1.0887 11.0987 10.8897 6.6703 8.3788 1.0676 1.0671 1.0670 1.0567 1.0406 1.0589 1.0599 1.0900 1.0950 1.0919 1.0967 1.0989 1.1039 1.0993 1.1077 1.1004 1.0972 1.0886 1.0655 1.0795 0.0003 0.0010 0.0018 0.0033 0.0039 0.0054 0.0078 0.0109 0.0293 0.0237 0.0355 0.0290 0.0500 0.0820 0.0830 0.0417 0.0816 0.0786 0.1342 0.1368 0.1403 0.2638 0.1465 0.2158 0.1836 0.1020 0.3823 0.3008 0.1384 0.5811 0.6092 1.0271 0.8608 0.8849 1.6165 1.3630 2.8655 3.2150 1.0642 1.4201 0.6160 0.8283 1.1558 1.1352 0.6839 1.3055 1.0596 1.4040 2.5109 1.3429 1.8974 0.9335 1.4531 0.6552 1.2571 1.7490 1.4622 1.6071 1.2938 1.1745 1.6719 1.4560 2.7330 2.0010 1.0261 0.9920 1.1599 1.2338 1.0896 1.4907 1.5815 1.5206 2.0218 2.1535 1.2882 1.3270 1.3994 1.6394 1.5278 1.5771 1.5488 1.3773 1.3734 1.8070 2.6972 1.3418 1.3433 1.3547 1.3725 1.3332 1.3800 1.4846 1.4476 16.9532 16.8566 10.8286 13.9554 5.4672 5.5114 5.5222 5.5192 5.4539 5.6344 5.6757 5.8761 5.9336 5.9615 6.0251 6.0484 6.1357 6.1293 6.2226 6.1987 6.4528 6.4242 7.8766 8.3435 0.9158 1.4634 0.6267 4.2804 1.1789 3.0546 2.8067 0.4946 3.2205 1.0807 1.7084 1.3148 3.4760 3.2148 2.2019 6.1190 16.6762 0.7666 6.4576 15.4937 4.5591 3.1104 2.8135 16.8773 1.7576 143.6942 23.7069 71.1949 129.0625 8.2270 14.4070 14.5316 2.4530 3.0481 7.4290 11.7008 27.3147 16.5176 2.8254 0.9008 1.8710 20.1218 5.4640 22.4941 5.9475 0.3367 0.1484 26.5530 162.1161 8.2555 4.3732 38.5567 51.7917 56.0182 20.6279 46.9416 30.8625 49.0078 44.1530 4.0093 259.6085 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