Gaussian 09 GINC-KIMIK2030 CBGUSER 000042666 EM64L-G09RevD.01 12-May-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 218.1439999999999 0 1 AuxInfo=1/0/N:9,10,17,15,16,13,14,6,12,7,11,8,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,15.1,16.1/rA:32OO1O1NCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s5;s4s6;s1s2s7;s5;s5;s3s4;s11;s12;s12;s13;s14;s15s16;s6;s6;s7;s9;s9;s9;s10;s10;s10;s4;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6883.inp" -scrdir="/scratch/" chk=000042666.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 000042666 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 16 16 16 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 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 5 8 8 11 7 11 27 6 9 10 7 18 19 8 20 21 22 23 24 25 26 12 13 14 15 28 16 29 17 30 17 31 32 1.44 1.3707 1.2214 1.2305 1.4315 1.3978 1.0146 1.5218 1.5254 1.5305 1.5135 1.0949 1.0984 1.5053 1.0953 1.096 1.096 1.0947 1.0947 1.0961 1.0953 1.4696 1.3873 1.3873 1.3948 1.0864 1.3949 1.0854 1.3947 1.086 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 7 11 1 1 1 6 6 9 5 5 5 7 7 18 4 4 4 6 6 8 1 1 2 5 5 5 21 21 22 5 5 5 24 24 25 3 3 4 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 11 27 27 6 9 10 9 10 10 7 18 19 18 19 19 6 8 20 8 20 20 2 7 7 21 22 23 22 23 23 24 25 26 25 26 26 4 12 12 13 14 14 15 28 28 16 29 29 17 30 30 17 31 31 16 32 32 110.3018 122.6144 116.8902 120.2803 104.0296 108.7746 108.6216 111.9776 112.6749 110.4578 102.7599 113.5774 110.6188 112.8701 109.9288 107.0923 113.203 110.0617 110.8184 102.1291 111.5032 108.7222 124.2934 109.401 126.2818 110.9908 110.8008 111.512 106.1946 108.5745 108.5833 111.3874 110.5977 111.6952 108.4542 108.397 106.1094 122.6246 121.3397 116.0194 119.4489 119.4518 121.0993 119.4552 121.5243 119.02 119.4403 122.9948 117.5285 119.9972 120.0098 119.993 120.0059 120.0415 119.9507 120.002 119.9943 120.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 11 11 11 27 27 27 7 7 27 27 1 1 1 9 9 9 10 10 10 1 1 1 6 6 6 10 10 10 1 1 1 6 6 6 9 9 9 5 5 5 18 18 18 19 19 19 4 4 6 6 20 20 3 3 4 4 11 11 14 14 11 11 13 13 12 12 28 28 12 12 29 29 13 13 30 30 14 14 31 31 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 8 8 7 7 7 7 7 7 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 9 10 2 7 6 8 20 6 8 20 3 12 3 12 7 18 19 7 18 19 7 18 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 4 8 20 4 8 20 4 8 20 1 2 1 2 1 2 13 14 13 14 15 28 15 28 16 29 16 29 17 30 17 30 17 31 17 31 16 32 16 32 15 32 15 32 21.2576 140.7542 -98.9745 177.3986 -0.9239 96.179 -150.248 -29.9538 -78.4994 35.0736 155.3677 -0.0099 -178.5608 174.4935 -4.0573 -32.5116 -154.7613 84.7856 -149.8072 87.9431 -32.51 84.9468 -37.303 -157.756 -56.2455 61.4845 -177.4405 58.1668 175.8968 -63.0282 -175.3743 -57.6443 63.4306 178.5182 -60.7938 57.1461 63.8083 -175.5037 -57.5639 -62.2602 58.4278 176.3676 149.4661 31.1805 -84.7666 -87.8075 153.9068 37.9598 31.6801 -86.6055 157.4474 -140.2536 41.4655 -19.756 161.9631 98.1944 -80.0865 -25.5514 154.4239 153.0197 -27.0051 179.9825 -0.2683 0.0076 179.7568 -179.982 -2.2339 -0.0072 177.741 -0.0036 179.9576 -179.7591 0.2021 0.0027 179.4986 -177.8676 1.6284 -0.0008 -179.8889 -179.962 0.1499 0.0012 179.8893 -179.4952 0.3929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 192 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7761 LenP2D= 25478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.42D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00321 0.00340 0.00420 0.00686 0.00869 0.01437 0.01775 0.01937 0.02156 0.02157 0.02158 0.02159 0.02181 0.02186 0.02225 0.02259 0.02702 0.03488 0.03830 0.04692 0.04774 0.04939 0.05465 0.05621 0.05643 0.05670 0.05711 0.06433 0.06774 0.07036 0.08780 0.09396 0.13243 0.14265 0.15308 0.15697 0.15920 0.15954 0.15993 0.16000 0.16000 0.16006 0.16016 0.16023 0.16063 0.16306 0.18452 0.20900 0.21999 0.22029 0.23029 0.23172 0.23660 0.24863 0.25221 0.25711 0.28395 0.29142 0.29568 0.29887 0.30082 0.32570 0.33965 0.34127 0.34136 0.34185 0.34247 0.34271 0.34293 0.34397 0.34649 0.35239 0.35258 0.35270 0.35317 0.35824 0.37498 0.40302 0.42373 0.43035 0.44824 0.45825 0.46606 0.46649 0.47736 0.47911 0.49776 0.86188 0.94380 RFO step: Lambda=-3.28716436D-08. 1 2 3 0.00157571 0.00000130 0.00000000 0.00000079 0.00000003 0.00000003 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 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 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 2.91227 2.62897 2.35387 2.40953 2.75534 2.61700 1.93334 2.93931 2.89144 2.90588 2.92397 2.07846 2.08770 2.91250 2.09720 2.08485 2.08537 2.08871 2.08784 2.08481 2.08656 2.84631 2.68061 2.68402 2.66405 2.06903 2.66814 2.07269 2.67417 2.07002 2.67261 2.06993 2.07044 1.92152 2.10399 2.03607 2.13031 1.79755 1.84621 1.86515 1.99096 1.97925 1.96616 1.80421 1.96772 1.92753 1.95449 1.90946 1.89881 2.05086 1.91200 1.90363 1.79385 1.89785 1.89922 2.15990 1.90904 2.21364 1.93312 1.93564 1.91646 1.89252 1.89285 1.89216 1.91907 1.92339 1.95255 1.89272 1.88556 1.88905 2.10477 2.13286 2.04545 2.04476 2.15787 2.08037 2.10305 2.05882 2.12129 2.09909 2.11731 2.06632 2.09567 2.09244 2.09508 2.09747 2.09016 2.09553 2.09062 2.09766 2.09488 0.29384 2.38849 -1.79581 -3.03193 0.07419 1.26034 -2.98579 -0.90873 -2.04915 -0.01209 2.06496 -0.11587 3.04024 -3.08032 0.07579 -0.53304 -2.64703 1.50792 -2.52493 1.64426 -0.48397 1.47592 -0.63807 -2.76630 -0.98182 1.12040 -3.07194 0.98108 3.08330 -1.10903 -3.01337 -0.91114 1.17971 -3.05007 -0.96458 1.13794 1.26474 -2.93295 -0.83043 -1.02986 1.05563 -3.12504 2.67456 0.57444 -1.43665 -1.48571 2.69735 0.68627 0.62091 -1.47921 2.79288 -2.60681 0.49793 -0.41350 2.69125 1.59660 -1.58184 -0.24925 2.87079 2.87756 -0.28558 3.13655 0.00199 0.01551 -3.11905 -3.13117 -0.02285 -0.01154 3.09678 -0.00733 3.13690 3.12697 -0.01198 -0.00057 3.13317 -3.10985 0.02390 -0.00494 -3.13884 3.13400 0.00011 0.00888 -3.14040 -3.12485 0.00906 0.00007 -0.00006 0.00005 -0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 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 0.00000 -0.00001 -0.00001 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 -0.00001 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 0.00031 -0.00017 0.00011 -0.00005 -0.00012 -0.00001 0.00004 -0.00008 0.00002 -0.00005 0.00013 0.00000 0.00000 0.00013 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00009 0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00008 0.00004 -0.00020 0.00006 -0.00004 -0.00001 -0.00009 -0.00006 0.00010 0.00008 0.00003 -0.00002 0.00000 -0.00004 -0.00007 0.00009 0.00005 -0.00015 0.00017 -0.00009 -0.00003 0.00004 0.00007 0.00013 -0.00020 -0.00003 0.00008 -0.00012 0.00008 -0.00003 0.00002 -0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00003 -0.00011 0.00016 -0.00005 0.00003 -0.00002 -0.00001 0.00002 0.00005 -0.00006 0.00000 -0.00004 0.00004 0.00002 -0.00003 0.00001 -0.00002 0.00003 -0.00001 0.00025 0.00016 0.00020 -0.00027 -0.00023 -0.00021 -0.00041 -0.00035 -0.00081 -0.00101 -0.00095 0.00019 0.00006 0.00086 0.00072 -0.00017 -0.00013 -0.00023 -0.00010 -0.00006 -0.00017 -0.00026 -0.00022 -0.00032 0.00026 0.00040 0.00040 0.00018 0.00031 0.00031 0.00033 0.00047 0.00047 -0.00055 -0.00053 -0.00055 -0.00050 -0.00047 -0.00049 -0.00057 -0.00055 -0.00057 -0.00020 0.00002 0.00004 -0.00023 0.00000 0.00001 -0.00019 0.00004 0.00005 0.00021 0.00026 0.00014 0.00019 0.00007 0.00012 0.00221 0.00234 0.00235 0.00248 -0.00001 -0.00001 -0.00013 -0.00013 -0.00001 0.00032 0.00012 0.00045 0.00005 0.00001 0.00005 0.00001 -0.00002 0.00003 -0.00035 -0.00030 0.00005 0.00000 0.00009 0.00003 -0.00007 -0.00001 -0.00011 -0.00006 0.00007 -0.00007 -0.00001 0.00000 0.00004 0.00002 -0.00003 0.00001 -0.00004 -0.00001 -0.00005 0.00000 -0.00001 0.00007 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00003 -0.00002 -0.00003 -0.00002 0.00006 -0.00002 0.00003 0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00004 -0.00011 0.00002 0.00005 0.00004 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00007 0.00005 -0.00005 0.00005 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00017 0.00021 0.00022 -0.00007 -0.00024 0.00012 0.00016 0.00016 0.00015 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0.00011 0.00005 -0.00004 0.00001 -0.00002 -0.00007 0.00007 0.00003 -0.00011 0.00006 -0.00007 0.00002 0.00008 0.00006 0.00016 -0.00022 -0.00004 0.00008 -0.00011 0.00009 -0.00003 0.00001 -0.00001 0.00004 -0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00006 0.00008 -0.00016 0.00021 -0.00005 0.00004 -0.00005 0.00001 0.00001 0.00008 -0.00008 -0.00001 -0.00003 0.00004 0.00002 -0.00003 0.00000 -0.00002 0.00003 -0.00001 0.00042 0.00037 0.00042 -0.00034 -0.00047 -0.00009 -0.00025 -0.00019 -0.00066 -0.00082 -0.00076 0.00022 0.00013 0.00085 0.00075 -0.00021 -0.00020 -0.00026 -0.00013 -0.00011 -0.00018 -0.00035 -0.00033 -0.00040 0.00022 0.00035 0.00034 0.00011 0.00025 0.00024 0.00032 0.00045 0.00045 -0.00048 -0.00045 -0.00046 -0.00038 -0.00035 -0.00035 -0.00054 -0.00051 -0.00052 -0.00024 -0.00006 -0.00012 -0.00027 -0.00009 -0.00015 -0.00025 -0.00007 -0.00013 0.00040 0.00028 0.00034 0.00021 0.00036 0.00023 0.00264 0.00277 0.00274 0.00287 0.00001 -0.00005 -0.00011 -0.00017 -0.00002 0.00031 0.00011 0.00044 0.00001 0.00000 0.00008 0.00007 -0.00001 0.00004 -0.00034 -0.00028 0.00008 0.00001 0.00010 0.00002 -0.00008 -0.00001 -0.00014 -0.00006 2.91265 2.62874 2.35398 2.40948 2.75526 2.61701 1.93334 2.93924 2.89142 2.90583 2.92405 2.07846 2.08770 2.91270 2.09720 2.08484 2.08535 2.08874 2.08785 2.08481 2.08656 2.84641 2.68061 2.68404 2.66405 2.06904 2.66811 2.07268 2.67414 2.07002 2.67262 2.06993 2.07044 1.92143 2.10404 2.03590 2.13034 1.79749 1.84617 1.86503 1.99095 1.97932 1.96627 1.80425 1.96768 1.92755 1.95447 1.90939 1.89888 2.05089 1.91189 1.90369 1.79378 1.89786 1.89929 2.15995 1.90919 2.21342 1.93308 1.93572 1.91636 1.89262 1.89282 1.89217 1.91906 1.92344 1.95251 1.89273 1.88557 1.88905 2.10476 2.13280 2.04553 2.04459 2.15808 2.08032 2.10310 2.05877 2.12130 2.09910 2.11739 2.06624 2.09565 2.09241 2.09512 2.09749 2.09014 2.09553 2.09061 2.09769 2.09487 0.29426 2.38886 -1.79539 -3.03227 0.07373 1.26025 -2.98604 -0.90892 -2.04981 -0.01291 2.06420 -0.11565 3.04037 -3.07948 0.07654 -0.53325 -2.64723 1.50765 -2.52505 1.64415 -0.48415 1.47558 -0.63840 -2.76670 -0.98161 1.12076 -3.07159 0.98119 3.08355 -1.10879 -3.01305 -0.91069 1.18015 -3.05055 -0.96503 1.13748 1.26437 -2.93330 -0.83079 -1.03040 1.05512 -3.12556 2.67432 0.57437 -1.43677 -1.48598 2.69726 0.68611 0.62066 -1.47929 2.79275 -2.60641 0.49821 -0.41316 2.69146 1.59695 -1.58161 -0.24661 2.87356 2.88030 -0.28271 3.13656 0.00194 0.01540 -3.11922 -3.13119 -0.02254 -0.01143 3.09722 -0.00732 3.13690 3.12705 -0.01192 -0.00059 3.13322 -3.11019 0.02361 -0.00486 -3.13883 3.13410 0.00013 0.00879 -3.14041 -3.12498 0.00900 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000010 0.008837 0.001576 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.252214e-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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 5 8 8 11 7 11 27 6 9 10 7 18 19 8 20 21 22 23 24 25 26 12 13 14 15 28 16 29 17 30 17 31 32 1.5411 1.3912 1.2456 1.2751 1.4581 1.3849 1.0231 1.5554 1.5301 1.5377 1.5473 1.0999 1.1048 1.5412 1.1098 1.1033 1.1035 1.1053 1.1048 1.1032 1.1042 1.5062 1.4185 1.4203 1.4098 1.0949 1.4119 1.0968 1.4151 1.0954 1.4143 1.0954 1.0956 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 7 7 11 1 1 1 6 6 9 5 5 5 7 7 18 4 4 4 6 6 8 1 1 2 5 5 5 21 21 22 5 5 5 24 24 25 3 3 4 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 11 27 27 6 9 10 9 10 10 7 18 19 18 19 19 6 8 20 8 20 20 2 7 7 21 22 23 22 23 23 24 25 26 25 26 26 4 12 12 13 14 14 15 28 28 16 29 29 17 30 30 17 31 31 16 32 32 110.095 120.5497 116.6579 122.0578 102.9923 105.78 106.8649 114.0735 113.4024 112.6525 103.3734 112.7421 110.4396 111.9841 109.4038 108.794 117.5057 109.5494 109.07 102.7799 108.7386 108.8171 123.7529 109.3798 126.832 110.7597 110.904 109.8053 108.4337 108.4525 108.413 109.9549 110.2024 111.8732 108.4449 108.0348 108.2348 120.5947 122.2041 117.1958 117.1559 123.6366 119.1962 120.496 117.9618 121.5409 120.2689 121.3129 118.3916 120.0728 119.8879 120.0391 120.176 119.7575 120.0649 119.7838 120.1869 120.0278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 5 5 11 11 11 27 27 27 7 7 27 27 1 1 1 9 9 9 10 10 10 1 1 1 6 6 6 10 10 10 1 1 1 6 6 6 9 9 9 5 5 5 18 18 18 19 19 19 4 4 6 6 20 20 3 3 4 4 11 11 14 14 11 11 13 13 12 12 28 28 12 12 29 29 13 13 30 30 14 14 31 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 8 8 7 7 7 7 7 7 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 9 10 2 7 6 8 20 6 8 20 3 12 3 12 7 18 19 7 18 19 7 18 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 4 8 20 4 8 20 4 8 20 1 2 1 2 1 2 13 14 13 14 15 28 15 28 16 29 16 29 17 30 17 30 17 31 17 31 16 32 16 32 15 32 15 16.8359 136.8506 -102.8923 -173.7166 4.251 72.2123 -171.0731 -52.0666 -117.4074 -0.6928 118.3136 -6.639 174.1932 -176.4896 4.3426 -30.541 -151.6639 86.3972 -144.6677 94.2093 -27.7295 84.5642 -36.5587 -158.4975 -56.2544 64.1943 -176.0089 56.2115 176.6602 -63.543 -172.6532 -52.2045 67.5923 -174.7562 -55.2662 65.1989 72.4645 -168.0455 -47.5804 -59.0067 60.4833 -179.0516 153.241 32.9127 -82.314 -85.1247 154.547 39.3202 35.5755 -84.7528 160.0205 -149.3593 28.5295 -23.6918 154.197 91.4782 -90.633 -14.2812 164.4841 164.8722 -16.3625 179.7109 0.1141 0.8885 -178.7083 -179.4027 -1.3092 -0.6612 177.4323 -0.4201 179.7313 179.162 -0.6866 -0.0328 179.5177 -178.1814 1.3691 -0.2833 -179.8421 179.5651 0.0063 0.5086 -179.9318 -179.0405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1439999999999 AuxInfo=1/0/N:9,10,17,15,16,13,14,6,12,7,11,8,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,15.1,16.1/rA:32OO1O1NCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s5;s4s6;s1s2s7;s5;s5;s3s4;s11;s12;s12;s13;s14;s15s16;s6;s6;s7;s9;s9;s9;s10;s10;s10;s4;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.292834 0.000000 5.176339 4.699788 0.000000 3.487652 2.861253 2.307089 0.000000 1.440050 3.480090 4.905629 3.622673 0.000000 2.334991 3.523027 3.608565 2.459104 1.521810 0.000000 2.348513 2.435868 2.837832 1.431525 2.371499 1.513499 0.000000 1.370717 1.221354 4.204465 2.406970 2.307023 2.348178 1.505282 0.000000 2.411372 4.593758 6.130714 4.729249 1.525440 2.525952 3.698630 3.522234 0.000000 2.413201 4.250566 5.259506 4.532796 1.530454 2.540454 3.128777 3.180990 2.510226 0.000000 4.767452 4.054501 1.230539 1.397780 4.708662 3.377722 2.481938 3.684140 5.842255 5.391445 0.000000 5.914584 4.932020 2.356912 2.432220 5.958141 4.598692 3.781610 4.780526 6.949243 6.786926 1.469586 0.000000 7.120431 6.284714 2.840138 3.658681 6.983450 5.531199 4.902179 6.051860 7.918535 7.722974 2.467578 1.387289 0.000000 6.041064 4.725067 3.556380 2.824477 6.360695 5.157335 4.240403 4.852979 7.272059 7.356048 2.467589 1.387260 2.416028 0.000000 8.260197 7.271958 4.218902 4.800543 8.204790 6.762946 6.136507 7.164687 9.057821 9.037354 3.746590 2.402715 1.394791 2.789847 0.000000 7.350206 5.975841 4.730748 4.199625 7.681729 6.460768 5.621967 6.185442 8.498496 8.725904 3.746537 2.402564 2.789551 1.394856 2.415903 0.000000 8.360217 7.140581 4.995553 5.017017 8.511081 7.163157 6.437707 7.221494 9.316892 9.482719 4.243873 2.774286 2.415760 2.416061 1.394728 1.394888 0.000000 3.290326 4.465138 3.398629 2.985406 2.201770 1.094940 2.185791 3.307103 3.051306 2.692221 3.495215 4.757151 5.459481 5.565775 6.752004 6.838229 7.353017 0.000000 2.800894 3.862205 3.996567 2.548898 2.167884 1.098419 2.151861 2.812584 2.598677 3.461450 3.508352 4.457796 5.367331 4.879890 6.472043 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AuxInfo=1/0/N:9,10,17,15,16,13,14,6,12,7,11,8,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,15.1,16.1/rA:32OO1O1NCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s5;s4s6;s1s2s7;s5;s5;s3s4;s11;s12;s12;s13;s14;s15s16;s6;s6;s7;s9;s9;s9;s10;s10;s10;s4;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326501 0.000000 5.109890 4.981817 0.000000 3.594023 2.860089 2.311072 0.000000 1.541107 3.601881 4.615763 3.757116 0.000000 2.423250 3.591357 3.176847 2.569813 1.555415 0.000000 2.394532 2.495728 2.782750 1.458063 2.434494 1.547298 0.000000 1.391192 1.245617 4.288856 2.450564 2.404926 2.413414 1.541231 0.000000 2.449220 4.605717 5.745237 4.880273 1.530086 2.588833 3.753330 3.551352 0.000000 2.472783 4.426298 5.059170 4.637893 1.537727 2.585324 3.197816 3.287513 2.553063 0.000000 4.809743 4.202520 1.275067 1.384856 4.667237 3.252755 2.469097 3.758208 5.778290 5.371680 0.000000 6.059437 5.039558 2.437509 2.468417 6.068875 4.657132 3.826118 4.889555 7.092458 6.854998 1.506200 0.000000 7.258954 6.424232 2.853865 3.725149 7.060149 5.557847 4.959727 6.173912 8.022220 7.768460 2.496227 1.418518 0.000000 6.353599 4.867450 3.722454 2.946379 6.680473 5.423237 4.384480 5.066490 7.676256 7.567565 2.579915 1.420323 2.448491 0.000000 8.485193 7.433698 4.258960 4.910608 8.383977 6.893128 6.239815 7.338752 9.304707 9.143432 3.806273 2.455457 1.409754 2.826949 0.000000 7.727200 6.140209 4.883990 4.350974 8.069188 6.787272 5.794640 6.436909 9.011123 8.975092 3.862237 2.456112 2.824066 1.411918 2.447651 0.000000 8.692977 7.315850 5.102555 5.165043 8.831143 7.426811 6.593612 7.454376 9.749984 9.684305 4.343292 2.838747 2.447301 2.449728 1.415109 1.414282 0.000000 3.373518 4.543526 2.806436 3.068900 2.225251 1.099874 2.208624 3.370094 3.158048 2.726906 3.309197 4.754336 5.421154 5.751401 6.807891 7.075527 7.532770 0.000000 2.892194 3.870425 3.474469 2.694890 2.199998 1.104763 2.179550 2.853886 2.654076 3.506327 3.357633 4.562109 5.423229 5.262849 6.677371 6.550625 7.167958 1.792527 0.000000 2.910403 3.020169 2.708899 2.101178 2.844785 2.174638 1.109790 2.170352 4.328209 3.049244 2.712545 4.107508 5.139412 4.763836 6.449068 6.154661 6.883612 2.418280 3.066836 0.000000 2.653399 4.460512 5.879248 4.758209 2.180598 2.825351 3.881521 3.565103 1.103254 3.507006 5.720478 6.888329 7.847725 7.348724 9.046465 8.620563 9.394298 3.573057 2.476773 4.680849 0.000000 2.724031 4.982307 6.704762 5.738516 2.182629 3.542237 4.524126 4.041883 1.103532 2.759366 6.721487 8.047982 9.034657 8.558242 10.317731 9.906204 10.713535 4.106923 3.713639 4.995989 1.790224 0.000000 3.428891 5.538373 5.808259 5.353990 2.169998 2.868638 4.283234 4.409341 1.105299 2.864324 6.037932 7.368926 8.137375 8.111885 9.441747 9.422779 10.024820 3.076665 2.878634 4.776603 1.791869 1.791650 0.000000 3.447102 5.422833 5.215087 5.218409 2.178277 2.938839 3.861907 4.231250 2.798676 1.104835 5.743240 7.244702 7.997739 8.111632 9.398669 9.497517 10.076716 2.703520 3.780963 3.680293 3.835303 3.066718 2.665902 0.000000 2.665359 4.708616 6.102936 5.470484 2.180240 3.526367 4.015386 3.720596 2.813438 1.103236 6.328371 7.784916 8.769667 8.388114 10.126471 9.799696 10.592351 3.801519 4.352130 3.882159 3.785071 2.568232 3.264486 1.791393 0.000000 2.774699 4.221336 4.601116 4.309794 2.202018 2.775451 2.907756 3.169521 3.518610 1.104159 4.949666 6.421700 7.334381 7.136131 8.701481 8.536168 9.237731 2.811808 3.844513 2.399363 4.358762 3.793739 3.856545 1.787507 1.788474 0.000000 3.761495 2.453888 3.239804 1.023079 4.266432 3.286402 2.123956 2.491636 5.284320 5.262688 2.113891 2.659862 4.045643 2.609016 5.028193 3.966878 4.999668 3.963515 3.247123 2.835981 5.004773 6.069117 5.892299 5.958020 5.971754 4.974642 0.000000 7.338217 6.824309 2.486638 3.998790 6.916623 5.386318 5.010893 6.384108 7.857976 7.506995 2.645780 2.160421 1.094884 3.429166 2.191124 3.918549 3.449695 5.039718 5.314302 5.091352 7.785966 8.892623 7.836957 7.592640 8.559282 7.087449 4.548321 0.000000 5.724230 3.990323 4.086928 2.680274 6.279288 5.204730 4.017066 4.392435 7.285880 7.197130 2.842507 2.199906 3.453207 1.096820 3.923055 2.160844 3.431710 5.713951 5.087772 4.458538 6.934896 8.079489 7.854936 7.865738 7.914742 6.779333 2.022416 4.346337 0.000000 9.409539 8.472302 4.907017 5.863667 9.193329 7.669112 7.131362 8.310544 10.078759 9.903448 4.670016 3.446115 2.174015 3.922352 1.095406 3.441103 2.180459 7.467921 7.444771 7.293002 9.844820 11.118075 10.123240 10.066648 10.921841 9.465165 6.060910 2.528421 5.018387 0.000000 8.167990 6.370706 5.849687 5.017469 8.679168 7.500323 6.429216 6.855268 9.594974 9.625517 4.750387 3.446568 3.919364 2.174519 3.441328 1.095360 2.179953 7.897912 7.244046 6.824481 9.143432 10.433599 10.093742 10.229812 10.378257 9.192455 4.447451 5.013749 2.477256 4.347892 0.000000 9.739872 8.287198 6.172984 6.239371 9.908572 8.507796 7.675465 8.490611 10.800019 10.777525 5.438764 3.934373 3.440637 3.441839 2.182228 2.179775 1.095627 8.615658 8.214799 7.966843 10.406828 11.763632 11.073924 11.170666 11.679784 10.327909 6.018179 4.359830 4.331181 2.514367 2.511325 0.000000 1.1960032 0.2055764 0.1864605 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= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7709 LenP2D= 25182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.97D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 194 194 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -783.426264379617 -783.327852326386 0.098412053231 -783.658025719376 -0.330173392990 -783.678638011601 -0.020612292225 -783.813963176858 -0.135325165257 -783.820526011653 -0.006562834795 -783.821124177933 -0.000598166280 -783.821359605801 -0.000235427868 -783.821381602845 -0.000021997045 -783.821371742484 0.000009860361 -783.821370600321 0.000001142163 -783.821372112177 -0.000001511857 -783.821372085615 0.000000026562 -783.821372131961 -0.000000046347 -783.821372133667 -0.000000001705 -783.821372133699 -0.000000000033 -783.821372133715 -0.000000000015 -783.821372133721 -0.000000000006 -783.821372134 18 7.812773666160e+02 -4.178560896877e+03 1.438693741739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.68817980e-02 -7.04765325e-01 -1.53713280e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 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 0.016395236 0.032479067 0.000721051 -0.007427502 0.032260776 0.009352386 0.016751868 -0.045517826 0.032096197 -0.018107277 -0.004354992 0.005375780 0.019493461 -0.036646085 -0.019098495 -0.002386770 -0.018895609 -0.005489411 -0.007871293 -0.005958317 -0.004270861 -0.000453800 -0.002721200 0.010323000 0.003601092 0.008186590 -0.001956535 0.002863634 0.001445740 0.005585660 0.007194015 0.030967307 -0.022209051 0.017263392 0.003895733 0.000152302 -0.011862948 -0.015967810 0.000037549 -0.008249920 0.019701917 -0.005851003 -0.006790431 -0.008450519 -0.000349178 -0.002647027 0.011828096 -0.002525653 -0.012237746 0.004184109 -0.004363451 0.001306818 -0.004076649 0.001025698 -0.001636085 0.002768925 -0.003707153 -0.004199274 -0.004182682 0.005326606 -0.004655792 0.002025275 -0.003885327 0.006067478 0.000402397 0.001546733 -0.000372070 -0.005730754 -0.000532632 0.000119972 -0.005042559 -0.002194144 0.005041825 0.002249678 -0.001295361 -0.004481496 -0.001336689 0.005563998 -0.003023100 0.003818705 -0.001835614 0.005742267 -0.003590157 0.003141739 0.006437485 0.002762356 0.002894161 -0.004470963 -0.004510984 -0.000580286 -0.001368003 0.006132366 -0.001100556 -0.006037046 0.001873792 -0.001898149 0.045517826 0.011575503 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -783.841963185585 -783.841998803256 -0.000035617672 -783.841998805410 -0.000000002154 -783.841998897433 -0.000000092023 -783.841998964939 -0.000000067506 -783.841998970092 -0.000000005153 -783.841998970259 -0.000000000167 -783.841998970230 0.000000000029 -783.841998970265 -0.000000000035 -783.841998970 9 7.800485066626e+02 -4.137658878515e+03 1.419116762864e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 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 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 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13248 0.85916 0.95920 0.90646 1.10889 1.06444 1.21765 0.27477 0.27221 0.43165 1.13254 0.85914 0.97827 0.85517 1.24864 1.09129 1.03324 0.42619 0.23088 0.36740 1.13251 0.85920 0.97038 0.86679 1.30024 1.04372 1.03386 0.44629 0.25040 0.38411 1.15914 0.83112 0.82177 0.72802 0.94592 1.00495 1.16789 0.12941 0.17390 0.46187 1.17460 0.81386 0.75308 0.47779 0.90868 0.65245 0.90487 -0.01964 -0.01113 -0.01574 1.17427 0.81416 0.72559 0.65195 0.84097 0.92820 0.90730 0.04530 0.23620 0.16927 1.17428 0.81415 0.73250 0.57355 0.79352 0.88766 0.94076 0.03401 0.05484 0.18142 1.17462 0.81394 0.80088 0.26026 0.81174 0.90311 0.72890 0.12844 0.06824 0.15897 1.17422 0.81428 0.72678 0.70229 0.91657 0.92947 0.87624 0.20934 0.21456 0.15259 1.17423 0.81429 0.72610 0.69482 0.91932 0.91713 0.88453 0.21700 0.19795 0.16251 1.17452 0.81400 0.79052 0.24587 0.90631 0.84285 0.74427 0.06716 0.07463 0.16608 1.17436 0.81387 0.75233 0.48296 0.89390 0.92198 0.78857 -0.05986 -0.25339 0.22577 1.17440 0.81401 0.75538 0.56296 0.91460 0.95449 0.73576 0.03372 0.18772 0.21547 1.17439 0.81402 0.75121 0.56336 0.92606 0.92213 0.76179 0.11328 0.07716 0.24458 1.17441 0.81414 0.75568 0.52827 0.92529 0.92658 0.75368 0.05930 0.04593 0.24191 1.17441 0.81413 0.75547 0.52458 0.90850 0.94000 0.75619 -0.00515 0.13637 0.23759 1.17444 0.81416 0.75887 0.52519 0.93650 0.91381 0.74511 0.14412 -0.02355 0.23715 0.50926 0.21800 0.51048 0.25345 0.50739 0.19746 0.50885 0.25668 0.50851 0.25705 0.50730 0.27563 0.50761 0.27289 0.50799 0.25069 0.51137 0.25621 0.48816 0.17422 0.50968 0.21539 0.51750 0.26710 0.51538 0.25175 0.51536 0.25258 0.51530 0.25120 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 O O O 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 -0.226908 -0.222772 -0.287503 -0.423999 0.361176 -0.493227 -0.186695 0.150907 -0.716335 -0.707867 0.173780 0.259494 -0.348521 -0.347984 -0.225205 -0.242095 -0.225784 0.272747 0.236067 0.295148 0.234471 0.234444 0.217065 0.219507 0.241311 0.232418 0.337613 0.274930 0.215396 0.232868 0.232056 0.233495 0.00000 -7.49945287e-02 -6.15078314e-01 -6.67097828e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1906 -1.5634 -1.6956 2.3142 -79.7982 -108.8480 -100.8229 -16.2330 0.0513 0.5649 16.6915 -12.3583 -4.3332 -16.2330 0.0513 0.5649 -76.4393 -9.7202 39.1369 -45.8951 -41.7741 -6.8632 14.0067 1.3894 0.7038 -2.2345 -5677.6519 -986.3695 -359.2852 -73.1513 91.1699 -18.1663 -22.0011 23.6541 -20.7296 -1181.4585 -1170.2137 -226.3670 -1.1049 11.4850 25.7723 0 -783.841999 6.338E-9 2.356E-5 12.4097153,-9.1880973,-3.221618,-12.0688414,0.0381361,0.4200031 C01 [X(C13H15N1O3)] -0.0749945 -0.6150783 -0.6670978 @ -0.000065147 0.000091670 0.000017562 -0.000026896 0.000039113 0.000011590 -0.000012739 0.000026871 -0.000010824 0.000019153 0.000001227 0.000009256 0.000000685 -0.000097410 -0.000017500 0.000018041 0.000001032 -0.000012852 -0.000055332 -0.000024643 0.000008130 0.000125746 -0.000032443 -0.000024887 0.000008935 0.000025494 -0.000000686 0.000000827 0.000015259 0.000000120 0.000020716 -0.000045427 0.000012439 -0.000009436 0.000010081 -0.000002844 0.000006200 0.000001457 0.000006275 -0.000015241 0.000009416 0.000000183 -0.000007677 0.000008188 0.000000753 0.000009670 -0.000004455 0.000002591 -0.000000229 -0.000011105 0.000002447 0.000004369 -0.000000245 0.000002747 -0.000003072 0.000005476 0.000000979 -0.000008035 0.000001580 -0.000002363 -0.000004905 -0.000002855 0.000000560 -0.000003088 -0.000005422 -0.000001989 -0.000004753 -0.000004963 -0.000001482 -0.000001482 -0.000002324 -0.000003518 0.000000272 -0.000002116 -0.000001662 -0.000000602 0.000003466 -0.000001901 -0.000002204 -0.000000868 -0.000002174 0.000000235 -0.000002232 0.000001648 0.000003666 -0.000001666 -0.000000821 0.000001891 -0.000003155 0.000001806 0.000000586 0.000000231 0.000003235 -0.000000157 0.000000770 0.000003179 218.1439999999999 AuxInfo=1/0/N:9,10,17,15,16,13,14,6,12,7,11,8,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,15.1,16.1/rA:32OO1O1NCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s5;s4s6;s1s2s7;s5;s5;s3s4;s11;s12;s12;s13;s14;s15s16;s6;s6;s7;s9;s9;s9;s10;s10;s10;s4;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000042666 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:9,10,17,15,16,13,14,6,12,7,11,8,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,15.1,16.1/rA:32OO1O1NCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s5;s4s6;s1s2s7;s5;s5;s3s4;s11;s12;s12;s13;s14;s15s16;s6;s6;s7;s9;s9;s9;s10;s10;s10;s4;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12655.inp" -scrdir="/scratch/" chk=000042666-Freq.chk nprocshared=4 mem=3GB #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 000042666 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 16 16 16 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 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000125 0.000037 0.117419 0.030387 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.245569e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1154.6516109386 200 468 200 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 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 0 218.1439999999999 AuxInfo=1/0/N:9,10,17,15,16,13,14,6,12,7,11,8,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,15.1,16.1/rA:32OO1O1NCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s5;s4s6;s1s2s7;s5;s5;s3s4;s11;s12;s12;s13;s14;s15s16;s6;s6;s7;s9;s9;s9;s10;s10;s10;s4;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326501 0.000000 5.109889 4.981817 0.000000 3.594024 2.860089 2.311072 0.000000 1.541107 3.601881 4.615762 3.757116 0.000000 2.423250 3.591357 3.176847 2.569814 1.555414 0.000000 2.394532 2.495729 2.782750 1.458063 2.434493 1.547298 0.000000 1.391192 1.245617 4.288856 2.450564 2.404925 2.413414 1.541230 0.000000 2.449220 4.605717 5.745237 4.880274 1.530086 2.588833 3.753330 3.551352 0.000000 2.472782 4.426297 5.059169 4.637893 1.537727 2.585324 3.197816 3.287512 2.553063 0.000000 4.809743 4.202521 1.275067 1.384856 4.667237 3.252756 2.469097 3.758208 5.778290 5.371679 0.000000 6.059437 5.039559 2.437509 2.468417 6.068874 4.657132 3.826118 4.889554 7.092458 6.854998 1.506199 0.000000 7.258954 6.424233 2.853865 3.725148 7.060148 5.557847 4.959727 6.173911 8.022219 7.768459 2.496227 1.418518 0.000000 6.353599 4.867450 3.722453 2.946379 6.680472 5.423237 4.384480 5.066490 7.676256 7.567564 2.579914 1.420323 2.448491 0.000000 8.485193 7.433699 4.258961 4.910608 8.383977 6.893129 6.239815 7.338752 9.304708 9.143432 3.806273 2.455458 1.409755 2.826949 0.000000 7.727200 6.140209 4.883990 4.350973 8.069187 6.787271 5.794640 6.436908 9.011123 8.975091 3.862237 2.456112 2.824067 1.411917 2.447651 0.000000 8.692977 7.315851 5.102556 5.165043 8.831143 7.426811 6.593612 7.454376 9.749985 9.684305 4.343292 2.838747 2.447302 2.449729 1.415109 1.414282 0.000000 3.373517 4.543526 2.806436 3.068901 2.225251 1.099874 2.208624 3.370094 3.158048 2.726905 3.309197 4.754336 5.421154 5.751401 6.807892 7.075527 7.532771 0.000000 2.892194 3.870426 3.474469 2.694891 2.199998 1.104764 2.179550 2.853886 2.654076 3.506327 3.357633 4.562108 5.423228 5.262849 6.677371 6.550625 7.167958 1.792527 0.000000 2.910403 3.020170 2.708899 2.101178 2.844785 2.174639 1.109790 2.170352 4.328210 3.049244 2.712546 4.107508 5.139412 4.763835 6.449068 6.154660 6.883612 2.418280 3.066836 0.000000 2.653399 4.460512 5.879248 4.758209 2.180597 2.825351 3.881521 3.565102 1.103254 3.507006 5.720478 6.888329 7.847724 7.348725 9.046466 8.620563 9.394299 3.573057 2.476774 4.680850 0.000000 2.724031 4.982307 6.704762 5.738517 2.182630 3.542237 4.524126 4.041883 1.103533 2.759366 6.721487 8.047982 9.034657 8.558242 10.317732 9.906204 10.713536 4.106923 3.713640 4.995990 1.790224 0.000000 3.428891 5.538373 5.808258 5.353990 2.169998 2.868637 4.283234 4.409340 1.105298 2.864324 6.037932 7.368926 8.137374 8.111884 9.441747 9.422778 10.024820 3.076664 2.878634 4.776603 1.791869 1.791650 0.000000 3.447101 5.422832 5.215086 5.218409 2.178277 2.938838 3.861906 4.231249 2.798676 1.104835 5.743240 7.244702 7.997738 8.111631 9.398669 9.497516 10.076716 2.703519 3.780963 3.680293 3.835302 3.066717 2.665901 0.000000 2.665359 4.708616 6.102935 5.470485 2.180241 3.526368 4.015386 3.720596 2.813438 1.103237 6.328372 7.784916 8.769667 8.388114 10.126471 9.799696 10.592352 3.801519 4.352131 3.882159 3.785071 2.568232 3.264486 1.791393 0.000000 2.774699 4.221336 4.601115 4.309794 2.202018 2.775451 2.907756 3.169521 3.518610 1.104159 4.949666 6.421699 7.334380 7.136130 8.701481 8.536168 9.237731 2.811808 3.844513 2.399362 4.358762 3.793739 3.856545 1.787508 1.788475 0.000000 3.761495 2.453889 3.239803 1.023078 4.266432 3.286402 2.123956 2.491636 5.284320 5.262688 2.113891 2.659861 4.045643 2.609016 5.028193 3.966877 4.999667 3.963515 3.247123 2.835981 5.004774 6.069118 5.892298 5.958020 5.971755 4.974642 0.000000 7.338217 6.824309 2.486638 3.998790 6.916622 5.386317 5.010892 6.384107 7.857976 7.506994 2.645779 2.160420 1.094883 3.429165 2.191125 3.918549 3.449696 5.039718 5.314301 5.091352 7.785965 8.892623 7.836956 7.592639 8.559282 7.087449 4.548320 0.000000 5.724230 3.990323 4.086928 2.680273 6.279287 5.204729 4.017066 4.392434 7.285880 7.197129 2.842507 2.199906 3.453207 1.096820 3.923055 2.160844 3.431711 5.713951 5.087772 4.458538 6.934896 8.079489 7.854935 7.865738 7.914742 6.779332 2.022415 4.346337 0.000000 9.409539 8.472302 4.907017 5.863666 9.193329 7.669112 7.131362 8.310543 10.078759 9.903447 4.670015 3.446115 2.174015 3.922351 1.095406 3.441103 2.180459 7.467921 7.444770 7.293001 9.844820 11.118076 10.123240 10.066648 10.921841 9.465164 6.060910 2.528422 5.018386 0.000000 8.167990 6.370707 5.849687 5.017468 8.679167 7.500323 6.429216 6.855268 9.594974 9.625516 4.750387 3.446568 3.919364 2.174519 3.441327 1.095359 2.179952 7.897912 7.244045 6.824481 9.143432 10.433600 10.093741 10.229811 10.378257 9.192454 4.447451 5.013749 2.477256 4.347891 0.000000 9.739872 8.287199 6.172985 6.239371 9.908572 8.507796 7.675465 8.490610 10.800019 10.777525 5.438764 3.934373 3.440637 3.441839 2.182227 2.179776 1.095627 8.615659 8.214799 7.966843 10.406828 11.763632 11.073923 11.170666 11.679785 10.327908 6.018178 4.359830 4.331181 2.514366 2.511325 0.000000 C13H15NO3 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 0 218.1439999999999 AuxInfo=1/0/N:9,10,17,15,16,13,14,6,12,7,11,8,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,15.1,16.1/rA:32OO1O1NCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s5;s4s6;s1s2s7;s5;s5;s3s4;s11;s12;s12;s13;s14;s15s16;s6;s6;s7;s9;s9;s9;s10;s10;s10;s4;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1960032 0.2055764 0.1864605 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= 8778 NPrTT= 44953 LenC2= 7709 LenP2D= 25182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.97D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 194 194 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -783.459825764471 -783.303299730795 0.156526033676 -783.675751175290 -0.372451444495 -783.718875366259 -0.043124190968 -783.833074752479 -0.114199386220 -783.840802988706 -0.007728236228 -783.841629615692 -0.000826626985 -783.841965571672 -0.000335955980 -783.841993891932 -0.000028320261 -783.841989688840 0.000004203092 -783.841989219113 0.000000469727 -783.841989935534 -0.000000716421 -783.841989935540 -0.000000000006 -783.841989973246 -0.000000037706 -783.841989976148 -0.000000002903 -783.841989976198 -0.000000000050 -783.841989976216 -0.000000000018 -783.841989976239 -0.000000000023 -783.841989976 18 7.800485133895e+02 -4.137658964011e+03 1.419116849706e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 402653184 MDV= 200496789 LenX= 200496789 LenY= 200456348 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084768. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.64D-15 1.01D-09 XBig12= 3.25D+02 1.12D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.64D-15 1.01D-09 XBig12= 1.05D+02 2.22D+00. 96 vectors produced by pass 2 Test12= 8.64D-15 1.01D-09 XBig12= 4.24D-01 7.28D-02. 96 vectors produced by pass 3 Test12= 8.64D-15 1.01D-09 XBig12= 2.07D-04 1.32D-03. 65 vectors produced by pass 4 Test12= 8.64D-15 1.01D-09 XBig12= 2.84D-08 1.66D-05. 7 vectors produced by pass 5 Test12= 8.64D-15 1.01D-09 XBig12= 3.22D-12 2.11D-07. 2 vectors produced by pass 6 Test12= 8.64D-15 1.01D-09 XBig12= 8.11D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 458 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.150 9.799 153.452 5.723 2.708 91.396 335.943 21.071 335.704 14.873 14.773 145.572 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1743S 2017-05-12T10:59:45.000+02:00 -18.81244 -18.77270 -18.73769 -14.03752 -10.03827 -10.00845 -9.98973 -9.97086 -9.92971 -9.92489 -9.92069 -9.92002 -9.91919 -9.91743 -9.91496 -9.90612 -9.90445 -1.01587 -0.95253 -0.94909 -0.85764 -0.78966 -0.75503 -0.72044 -0.69212 -0.68705 -0.64528 -0.62000 -0.58052 -0.55967 -0.55258 -0.54245 -0.51966 -0.48571 -0.46582 -0.45654 -0.43672 -0.41883 -0.41651 -0.41133 -0.40153 -0.39115 -0.38793 -0.38516 -0.37740 -0.37424 -0.35885 -0.35444 -0.35184 -0.34053 -0.33233 -0.32630 -0.32082 -0.31374 -0.31038 -0.30522 -0.26317 -0.24051 -0.23845 -0.23675 -0.22725 -0.21051 -0.07929 -0.05912 -0.04945 0.00502 0.03117 0.04840 0.06724 0.08330 0.09359 0.09692 0.10170 0.10515 0.11629 0.12251 0.12501 0.12918 0.13533 0.14237 0.15117 0.15803 0.16538 0.17127 0.17410 0.17837 0.18447 0.19702 0.20104 0.20116 0.21154 0.22015 0.22923 0.24386 0.25360 0.25739 0.26402 0.27215 0.27618 0.28081 0.29159 0.29689 0.30395 0.30966 0.32092 0.32759 0.33123 0.34405 0.34815 0.35697 0.36098 0.36638 0.36742 0.37299 0.38066 0.38846 0.39136 0.39872 0.40195 0.40860 0.41473 0.42271 0.43789 0.44656 0.46460 0.46879 0.48456 0.50017 0.50892 0.51006 0.53430 0.54196 0.56442 0.58331 0.59863 0.61473 0.61642 0.62725 0.65562 0.66750 0.68560 0.71160 0.73304 0.74549 0.77295 0.80385 0.81511 0.85078 0.85557 0.87856 0.88806 0.89348 0.90010 0.90484 0.92975 0.94735 0.95479 0.96964 0.97375 0.99913 1.01928 1.03681 1.04156 1.05985 1.09358 1.10968 1.11435 1.11965 1.13463 1.15979 1.18953 1.20215 1.22176 1.25091 1.26101 1.28050 1.31673 1.33471 1.47065 1.53560 1.64441 1.70556 1.75189 22.28455 22.40095 22.47354 22.49067 22.54312 22.56200 22.58520 22.62068 22.62385 22.64454 22.65980 22.66872 22.76511 31.50654 41.50192 41.54495 41.56562 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 O O O 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 -0.226926 -0.222781 -0.287492 -0.424045 0.361254 -0.493186 -0.186791 0.150920 -0.716336 -0.707896 0.173802 0.259485 -0.348519 -0.347948 -0.225165 -0.242078 -0.225810 0.272747 0.236054 0.295178 0.234465 0.234426 0.217049 0.219518 0.241311 0.232430 0.337621 0.274919 0.215383 0.232855 0.232049 0.233508 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N C C C C C C C C C C C C C -0.226926 -0.222781 -0.287492 -0.086424 0.361254 0.015615 0.108387 0.150920 -0.030397 -0.014637 0.173802 0.259485 -0.073600 -0.132565 0.007690 -0.010029 0.007698 0.00000 5.36973713e-02 -6.55238200e-01 6.29683867e-01 2.17150484e+02 9.79912815e+00 1.53451531e+02 5.72325665e+00 2.70778520e+00 9.13956251e+01 -7.4678 -3.5751 -0.0011 -0.0009 -0.0006 6.0510 19.2383 37.9908 54.3686 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0447 37.9170 54.3442 60.3266 108.1804 115.0056 167.9836 187.1500 193.0232 212.7678 227.5940 296.1227 303.2451 326.1258 357.2799 397.0813 404.9706 432.8646 443.6695 467.4196 523.8297 544.9133 567.3817 586.4025 614.0609 660.0873 664.4168 689.5304 701.5437 752.8305 794.8218 806.6062 852.0797 854.2450 884.8042 927.6054 935.2716 939.5802 977.1662 985.0652 986.3804 989.9998 1007.1255 1023.1209 1029.9656 1074.9671 1087.1053 1101.0733 1117.2544 1170.4896 1173.5609 1186.8713 1197.8098 1220.0379 1254.6327 1263.5371 1290.8239 1301.6910 1320.6745 1347.6125 1384.7031 1385.2402 1399.9627 1432.7710 1452.1572 1463.6979 1466.1526 1471.7595 1474.7536 1483.8771 1498.2684 1562.9180 1602.4167 1611.4043 1684.7554 2971.1163 2991.3654 2994.5695 3029.2712 3087.6284 3091.6596 3098.7100 3103.4510 3117.1922 3118.7492 3132.6605 3145.9174 3158.8952 3170.1335 3526.3871 3.8674 4.8966 5.7014 4.3320 5.1193 3.9554 4.3959 1.1137 3.9159 6.9139 1.0898 2.9473 4.0444 2.7969 3.3063 2.7614 3.5379 4.4264 3.1857 4.2074 3.3824 1.6740 2.2344 6.9833 6.3984 5.7283 4.6290 4.4702 1.5201 6.4832 2.4569 4.1645 1.4129 3.3421 3.0896 1.6852 1.4455 1.6743 1.5161 1.3937 2.4818 4.4912 1.3437 2.1405 1.9847 1.9987 1.6937 2.3599 2.7442 2.1686 1.0743 1.6250 1.5539 1.7057 2.0103 2.4777 2.0847 1.8892 1.3640 1.4357 1.2479 9.0359 1.2074 2.2398 1.0529 1.0495 2.0403 1.0678 1.0877 1.0562 2.3458 7.2282 6.6650 6.0398 12.0544 1.0812 1.0358 1.0363 1.0643 1.0991 1.0992 1.1004 1.1003 1.1013 1.0879 1.0869 1.0919 1.0956 1.1009 1.0774 0.0007 0.0041 0.0099 0.0093 0.0353 0.0308 0.0731 0.0230 0.0860 0.1844 0.0333 0.1523 0.2191 0.1753 0.2487 0.2565 0.3419 0.4887 0.3695 0.5416 0.5468 0.2929 0.4238 1.4148 1.4215 1.4705 1.2040 1.2522 0.4408 2.1649 0.9145 1.5964 0.6044 1.4369 1.4251 0.8543 0.7450 0.8709 0.8529 0.7968 1.4227 2.5935 0.8030 1.3201 1.2405 1.3608 1.1793 1.6857 2.0182 1.7505 0.8718 1.3487 1.3136 1.4959 1.8644 2.3306 2.0466 1.8860 1.4017 1.5362 1.4098 10.2157 1.3943 2.7091 1.3082 1.3248 2.5841 1.3627 1.3938 1.3702 3.1026 10.4029 10.0832 9.2403 20.1590 5.6236 5.4607 5.4751 5.7541 6.1738 6.1901 6.2255 6.2436 6.3052 6.2344 6.2844 6.3670 6.4412 6.5184 7.8941 0.4218 1.4497 8.8114 6.6494 1.0310 1.1597 6.9548 0.2322 11.2180 3.2424 0.4895 0.7360 4.9092 2.0539 1.9285 0.0269 2.1962 4.5334 5.4136 2.4638 14.8645 42.9845 26.2872 30.1049 0.8177 9.7608 7.7276 1.5267 117.2250 6.4149 18.2333 9.0825 6.9245 39.0143 8.3340 1.8805 2.8572 7.4108 1.9684 0.8279 17.2949 1.6921 1.2029 5.1930 12.0725 45.8491 54.6050 11.2965 186.0289 25.0585 0.6273 0.9773 6.6406 2.2929 49.1414 94.3866 58.5230 81.2883 10.3124 2.9221 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