Gaussian 09 GINC-KIMIK2069 CBGUSER 000210619 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.0592999999998 0 1 AuxInfo=1/0/N:15,16,10,11,18,14,13,8,9,17,6,7,12,5,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.1/rA:36BrOO1NCC3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s4s6;s4;s8;s5;s5;s2s3s4;s6;s7;s9;s9;s1s13;s14s17;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s15;s15;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26127.inp" -scrdir="/scratch/" chk=000210619.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210619 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 79 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 15 16 16 16 17 18 17 5 12 12 7 8 12 6 10 11 7 13 14 9 19 20 15 16 21 22 23 24 25 26 27 17 28 18 29 30 31 32 33 34 35 18 36 1.9063 1.4827 1.362 1.2101 1.4165 1.4925 1.4233 1.5102 1.5252 1.5231 1.4158 1.3984 1.4127 1.5496 1.1191 1.1125 1.5302 1.5299 1.1228 1.0992 1.0958 1.0972 1.0981 1.0943 1.1026 1.3949 1.0929 1.3911 1.0908 1.0966 1.0945 1.0965 1.0949 1.0999 1.0954 1.3994 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 7 8 2 2 2 6 6 10 5 5 7 4 4 6 4 4 4 9 9 19 8 8 8 15 15 16 5 5 5 22 22 23 5 5 5 25 25 26 2 2 3 6 6 17 7 7 18 9 9 9 30 30 31 9 9 9 33 33 34 1 1 13 14 14 17 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 12 8 12 12 6 10 11 10 11 11 7 13 13 6 14 14 9 19 20 19 20 20 15 16 21 16 21 21 22 23 24 23 24 24 25 26 27 26 27 27 3 4 4 17 28 28 18 29 29 30 31 32 31 32 32 33 34 35 34 35 35 13 18 18 17 36 36 123.2295 121.564 121.7082 116.7075 110.4794 105.6063 100.6477 111.2707 114.2993 113.6391 120.1457 120.2576 119.5565 118.9298 121.3042 119.7454 113.8534 107.5838 109.1562 109.1196 110.1904 106.659 112.0288 111.6269 105.7496 111.1213 108.0546 107.9669 110.8686 111.7077 111.8314 107.8344 106.9729 107.3943 111.73 112.3288 110.2226 108.4549 106.2743 107.5619 118.8163 117.5155 123.5835 119.828 119.8083 120.3633 120.1919 120.0192 119.788 111.8454 111.9818 110.9896 107.486 106.9627 107.3104 111.3597 111.5945 112.0444 107.5898 107.2641 106.7172 119.4192 119.4071 121.1737 119.5044 119.9017 120.5937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 5 5 8 8 12 12 7 7 7 12 12 12 7 7 8 8 2 2 10 10 11 11 2 2 2 6 6 6 11 11 11 2 2 2 6 6 6 10 10 10 5 5 13 13 5 5 7 7 4 4 6 6 4 4 4 19 19 19 20 20 20 8 8 8 16 16 16 21 21 21 8 8 8 15 15 15 21 21 21 6 6 28 28 7 7 29 29 1 1 13 13 2 2 2 2 2 4 4 4 4 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 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 17 17 17 17 5 5 5 12 12 7 7 7 7 8 8 8 8 8 8 12 12 12 12 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 13 13 13 13 14 14 14 14 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 10 11 3 4 6 14 6 14 9 19 20 9 19 20 2 3 2 3 7 13 7 13 7 13 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 4 14 4 14 17 28 17 28 18 29 18 29 15 16 21 15 16 21 15 16 21 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 18 1 18 17 36 17 36 14 36 14 36 -32.8173 87.6065 -153.9604 -164.4144 18.811 165.5557 -16.0991 -12.7528 165.5925 -88.5079 150.4405 35.0718 89.8812 -31.1704 -146.5391 5.8127 -170.7948 -172.5739 10.8186 24.4025 -157.9143 -92.5698 85.1134 137.0482 -45.2686 50.5459 170.848 -68.7472 170.4505 -69.2474 51.1575 -58.8245 61.4776 -178.1176 78.2779 -159.5753 -39.6466 -40.1133 82.0335 -158.0378 -169.32 -47.1733 72.7554 -4.0046 177.6238 178.296 -0.0757 -177.538 2.2191 0.1589 179.916 -178.3637 1.2858 -0.0317 179.6177 68.1223 -57.2281 -174.395 -171.6868 62.9628 -54.2041 -54.8945 179.7552 62.5883 -61.7441 58.9811 178.8849 63.8838 -175.391 -55.4872 -177.8395 -57.1143 62.7895 -165.1512 -44.9008 74.7057 68.9972 -170.7524 -51.1459 -49.3324 70.918 -169.4755 179.7767 -0.1376 0.021 -179.8933 0.055 179.911 -179.5952 0.2608 -179.8848 0.2602 0.0295 -179.8255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10296 NPrTT= 51457 LenC2= 9708 LenP2D= 32101. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 4.26D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00297 0.00315 0.00355 0.00383 0.00426 0.00756 0.01068 0.01129 0.01332 0.01519 0.01798 0.02029 0.02060 0.02087 0.02128 0.02137 0.02142 0.02161 0.03357 0.04743 0.04833 0.05029 0.05260 0.05334 0.05448 0.05469 0.05556 0.05585 0.05601 0.05630 0.05754 0.05826 0.05898 0.06585 0.09226 0.09737 0.13264 0.14189 0.14966 0.15907 0.15973 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16009 0.16021 0.16054 0.16111 0.16240 0.17647 0.18104 0.18635 0.19792 0.22329 0.23211 0.23453 0.24004 0.24591 0.24743 0.24995 0.25053 0.28909 0.29458 0.29585 0.29648 0.30031 0.30445 0.31289 0.31819 0.32271 0.32693 0.33189 0.33492 0.33756 0.33769 0.33821 0.33916 0.34035 0.34078 0.34103 0.34175 0.34242 0.34294 0.34404 0.34504 0.34521 0.34934 0.35323 0.39644 0.39813 0.41345 0.43714 0.45395 0.46050 0.47327 0.49397 0.53181 0.90130 RFO step: Lambda=-6.92033400D-08. 1 2 0.00093032 0.00000030 0.00000025 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 3.70881 2.86732 2.63920 2.36460 2.70238 2.81885 2.67603 2.87869 2.92322 2.89743 2.69586 2.66395 2.68087 2.93805 2.08400 2.08553 2.92305 2.92235 2.10122 2.08557 2.08690 2.08632 2.08337 2.08605 2.08354 2.66065 2.06568 2.66499 2.06228 2.08960 2.09017 2.08928 2.08907 2.08598 2.09073 2.65878 2.06638 2.08397 2.13449 2.11212 2.01751 1.87742 1.88244 1.79821 1.94053 2.00445 1.94993 2.05569 2.13083 2.09540 2.07249 2.13516 2.07534 2.00966 1.84974 1.90346 1.89642 1.92396 1.87478 1.98333 1.95424 1.81986 1.93845 1.87999 1.87964 1.91579 1.91788 1.94482 1.90087 1.89798 1.88572 1.93589 1.94055 1.90184 1.90469 1.89220 1.88740 2.09034 2.03403 2.15798 2.09379 2.09468 2.09467 2.11038 2.11246 2.06035 1.94373 1.95419 1.92364 1.88217 1.87691 1.88023 1.92679 1.94789 1.93877 1.89592 1.87624 1.87580 2.08473 2.08951 2.10890 2.08214 2.09317 2.10785 -0.83848 1.25617 -2.96277 -2.75434 0.42970 2.97878 -0.18442 -0.38068 2.73930 -1.61073 2.57570 0.56222 1.73773 -0.35902 -2.37250 0.21706 -2.88027 -3.12853 0.05733 0.65127 -2.54415 -1.40614 1.68162 2.64147 -0.55395 0.97332 3.06338 -1.13023 3.02770 -1.16543 0.92414 -0.99086 1.09920 -3.09441 1.14833 -3.01202 -0.93338 -0.88764 1.23519 -2.96936 -3.11848 -0.99565 1.08299 -0.10446 3.05799 3.08982 -0.03091 -3.06420 0.06677 0.02236 -3.12986 -3.10331 0.03758 0.01664 -3.12566 1.15233 -1.06149 -3.08877 -3.05996 1.00941 -1.01787 -1.00985 3.05952 1.03224 -1.12307 0.98586 3.07846 1.09898 -3.07527 -0.98267 -3.12981 -1.02087 1.07173 -3.00940 -0.89898 1.19409 1.03595 -3.13681 -1.04374 -1.01866 1.09176 -3.09835 3.13281 0.00100 0.00184 -3.12997 0.00628 3.14132 -3.13464 0.00041 3.13608 0.00109 -0.01532 3.13288 0.00002 0.00003 0.00005 0.00002 0.00004 0.00000 -0.00005 0.00003 0.00002 0.00003 -0.00001 0.00005 0.00003 0.00001 0.00000 -0.00002 0.00001 0.00004 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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-0.00035 -0.00034 -0.00024 -0.00033 0.00005 0.00011 0.00008 -0.00004 0.00002 -0.00001 0.00004 0.00010 0.00008 0.00017 0.00023 0.00024 0.00030 0.00036 0.00037 0.00024 0.00029 0.00031 -0.00016 -0.00017 -0.00017 -0.00019 -0.00006 -0.00015 0.00009 0.00000 0.00016 0.00026 0.00018 0.00027 3.70889 2.86743 2.63930 2.36459 2.70238 2.81880 2.67591 2.87881 2.92322 2.89755 2.69585 2.66404 2.68094 2.93808 2.08401 2.08550 2.92309 2.92245 2.10125 2.08555 2.08687 2.08625 2.08331 2.08603 2.08351 2.66063 2.06563 2.66499 2.06228 2.08956 2.09015 2.08924 2.08902 2.08594 2.09069 2.65878 2.06635 2.08399 2.13460 2.11226 2.01741 1.87746 1.88244 1.79809 1.94070 2.00438 1.94987 2.05578 2.13077 2.09539 2.07263 2.13511 2.07525 2.00967 1.84981 1.90339 1.89645 1.92389 1.87482 1.98323 1.95424 1.81989 1.93843 1.88002 1.87969 1.91572 1.91804 1.94483 1.90081 1.89798 1.88567 1.93577 1.94063 1.90191 1.90469 1.89224 1.88734 2.09041 2.03400 2.15793 2.09386 2.09468 2.09459 2.11048 2.11239 2.06032 1.94376 1.95424 1.92358 1.88217 1.87690 1.88021 1.92679 1.94799 1.93875 1.89592 1.87620 1.87577 2.08476 2.08954 2.10885 2.08213 2.09319 2.10785 -0.83846 1.25642 -2.96264 -2.75360 0.43073 2.97852 -0.18462 -0.38004 2.74000 -1.60981 2.57654 0.56300 1.73778 -0.35906 -2.37260 0.21569 -2.88135 -3.12904 0.05711 0.65050 -2.54461 -1.40704 1.68103 2.64055 -0.55456 0.97256 3.06260 -1.13095 3.02709 -1.16606 0.92357 -0.99145 1.09859 -3.09497 1.14817 -3.01220 -0.93355 -0.88774 1.23506 -2.96947 -3.11872 -0.99591 1.08274 -0.10403 3.05837 3.08996 -0.03083 -3.06448 0.06650 0.02240 -3.12980 -3.10344 0.03730 0.01657 -3.12588 1.15184 -1.06187 -3.08924 -3.06032 1.00915 -1.01822 -1.01019 3.05928 1.03191 -1.12302 0.98597 3.07855 1.09894 -3.07525 -0.98267 -3.12977 -1.02077 1.07180 -3.00924 -0.89875 1.19433 1.03625 -3.13645 -1.04337 -1.01843 1.09206 -3.09804 3.13265 0.00083 0.00167 -3.13015 0.00622 3.14117 -3.13455 0.00041 3.13625 0.00135 -0.01514 3.13315 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000013 0.004035 0.000930 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.275629e-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 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 15 16 16 16 17 18 17 5 12 12 7 8 12 6 10 11 7 13 14 9 19 20 15 16 21 22 23 24 25 26 27 17 28 18 29 30 31 32 33 34 35 18 36 1.9626 1.5173 1.3966 1.2513 1.43 1.4917 1.4161 1.5233 1.5469 1.5333 1.4266 1.4097 1.4187 1.5547 1.1028 1.1036 1.5468 1.5464 1.1119 1.1036 1.1043 1.104 1.1025 1.1039 1.1026 1.408 1.0931 1.4103 1.0913 1.1058 1.1061 1.1056 1.1055 1.1039 1.1064 1.407 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 7 7 8 2 2 2 6 6 10 5 5 7 4 4 6 4 4 4 9 9 19 8 8 8 15 15 16 5 5 5 22 22 23 5 5 5 25 25 26 2 2 3 6 6 17 7 7 18 9 9 9 30 30 31 9 9 9 33 33 34 1 1 13 14 14 17 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 12 8 12 12 6 10 11 10 11 11 7 13 13 6 14 14 9 19 20 19 20 20 15 16 21 16 21 21 22 23 24 23 24 24 25 26 27 26 27 27 3 4 4 17 28 28 18 29 29 30 31 32 31 32 32 33 34 35 34 35 35 13 18 18 17 36 36 119.4024 122.297 121.0154 115.5946 107.5684 107.8558 103.0298 111.1842 114.8463 111.7226 117.7824 122.0878 120.0579 118.7448 122.3356 118.9083 115.1449 105.9821 109.0604 108.6569 110.235 107.417 113.6362 111.9698 104.2705 111.065 107.7153 107.6952 109.7667 109.8863 111.4297 108.9118 108.7463 108.0436 110.9182 111.1855 108.9676 109.1306 108.4153 108.1402 119.7675 116.5415 123.6429 119.9653 120.0161 120.0158 120.9159 121.0348 118.0492 111.3674 111.9667 110.2165 107.8404 107.5391 107.729 110.3971 111.606 111.0831 108.6285 107.5008 107.4756 119.4464 119.72 120.8313 119.2978 119.93 120.7711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 5 5 8 8 12 12 7 7 7 12 12 12 7 7 8 8 2 2 10 10 11 11 2 2 2 6 6 6 11 11 11 2 2 2 6 6 6 10 10 10 5 5 13 13 5 5 7 7 4 4 6 6 4 4 4 19 19 19 20 20 20 8 8 8 16 16 16 21 21 21 8 8 8 15 15 15 21 21 21 6 6 28 28 7 7 29 29 1 1 13 2 2 2 2 2 4 4 4 4 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 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 17 17 17 5 5 5 12 12 7 7 7 7 8 8 8 8 8 8 12 12 12 12 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 13 13 13 13 14 14 14 14 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 10 11 3 4 6 14 6 14 9 19 20 9 19 20 2 3 2 3 7 13 7 13 7 13 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 4 14 4 14 17 28 17 28 18 29 18 29 15 16 21 15 16 21 15 16 21 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 18 1 18 17 36 17 36 14 36 14 -48.0415 71.9732 -169.7542 -157.8119 24.6202 170.6716 -10.5666 -21.8112 156.9506 -92.2882 147.577 32.2126 99.5647 -20.5701 -135.9345 12.4367 -165.0272 -179.2515 3.2845 37.3153 -145.7691 -80.5658 96.3498 151.3454 -31.739 55.7673 175.5186 -64.7576 173.4742 -66.7745 52.9494 -56.7719 62.9794 -177.2968 65.7946 -172.5761 -53.4789 -50.858 70.7713 -170.1315 -178.6756 -57.0463 62.0509 -5.9853 175.2098 177.0338 -1.7711 -175.5658 3.8254 1.2813 -179.3275 -177.8067 2.153 0.9531 -179.0871 66.0234 -60.8187 -176.9734 -175.3227 57.8352 -58.3195 -57.8601 175.2978 59.143 -64.3473 56.4858 176.383 62.9668 -176.2 -56.3028 -179.3249 -58.4918 61.4054 -172.4262 -51.5076 68.4166 59.3553 -179.7261 -59.8019 -58.3651 62.5534 -177.5223 179.4967 0.0572 0.1055 -179.334 0.3596 179.9845 -179.6014 0.0236 179.6843 0.0625 -0.8777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.0592999999998 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2.7995 -130.3425 -111.5707 -117.5824 14.5064 3.1898 -7.9169 -10.5106 8.2612 2.2494 14.5064 3.1898 -7.9169 -137.3305 26.0913 11.1662 -23.2385 -4.7659 -10.6466 -45.7828 12.7945 4.3813 3.6282 -4750.2179 -2029.5933 -645.3400 198.3418 -20.5879 116.7303 -38.6246 -33.9837 6.9634 -1124.3480 -896.6041 -447.7976 -30.4465 11.9986 50.2264 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.0592999999998 AuxInfo=1/0/N:15,16,10,11,18,14,13,8,9,17,6,7,12,5,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.1/rA:36BrOO1NCC3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s4s6;s4;s8;s5;s5;s2s3s4;s6;s7;s9;s9;s1s13;s14s17;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s15;s15;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.601825 0.000000 8.238557 2.291615 0.000000 6.219091 2.392344 2.352536 0.000000 5.482786 1.517323 3.635791 2.829176 0.000000 4.249014 2.453199 4.133120 2.458120 1.523337 0.000000 4.790263 2.790027 3.626940 1.430040 2.526185 1.426588 0.000000 7.158178 3.733517 2.771246 1.491669 4.299037 3.840970 2.559221 0.000000 7.822844 4.641474 3.646666 2.571613 4.996065 4.644371 3.476079 1.554748 0.000000 6.188760 2.476803 4.064669 3.343848 1.546902 2.533092 3.259482 4.595114 4.805650 0.000000 5.653582 2.387920 4.673765 4.240139 1.533254 2.575703 3.825449 5.725685 6.513827 2.549400 0.000000 7.019337 1.396605 1.251292 1.416095 2.516641 2.883940 2.477347 2.460787 3.442267 3.115671 3.712740 0.000000 2.924227 3.718838 5.516841 3.751121 2.566974 1.409704 2.457031 5.013381 5.769250 3.450165 3.006908 4.274196 0.000000 4.246816 4.179950 4.784058 2.495567 3.828909 2.450393 1.418657 2.995078 3.805883 4.491699 4.994700 3.755617 2.818805 0.000000 7.084349 5.264011 4.854703 3.188296 5.170422 4.561222 3.491608 2.595815 1.546814 4.817540 6.689349 4.323104 5.409716 3.473803 0.000000 8.661993 4.487141 3.363047 3.106229 4.941424 5.050713 4.198916 2.570549 1.546442 4.420860 6.398161 3.406693 6.300633 4.908371 2.550226 0.000000 1.962618 4.836460 6.318244 4.256724 3.851183 2.439736 2.827656 5.231541 5.958548 4.629153 4.398811 5.105139 1.407953 2.431108 5.389099 6.778675 0.000000 2.927347 5.033989 6.025877 3.781868 4.353802 2.833184 2.461139 4.404328 5.118202 5.063231 5.234173 4.910667 2.447939 1.410253 4.526706 6.184928 1.406968 0.000000 8.033639 3.835569 2.252284 2.084978 4.742475 4.521832 3.361432 1.102807 2.174953 5.112513 6.065691 2.452284 5.773305 3.922554 3.527092 2.780948 6.096737 5.323508 0.000000 6.837822 4.433122 3.659551 2.125616 4.877023 4.104320 2.694416 1.103616 2.195934 5.341483 6.244184 3.271709 5.066680 2.601374 2.838195 3.523408 5.000750 3.956926 1.778412 0.000000 8.633421 5.570962 4.258089 3.457660 6.045242 5.643524 4.382830 2.122703 1.111916 5.906240 7.547630 4.277113 6.735908 4.511436 2.162335 2.161745 6.803693 5.820770 2.414495 2.444453 0.000000 7.186435 2.677113 4.112932 4.009435 2.183037 3.483041 4.185038 5.195458 5.359822 1.103636 2.770288 3.423247 4.419881 5.492872 5.562157 4.685974 5.668915 6.127370 5.531077 6.057620 6.420318 0.000000 5.762395 3.443300 5.144368 4.154098 2.185099 2.836987 3.754878 5.384682 5.489360 1.104342 2.821968 4.134734 3.321594 4.782363 5.209551 5.191690 4.454636 5.079931 6.026614 6.025181 6.600538 1.796562 0.000000 6.447122 2.776832 3.767392 2.846857 2.204480 2.751077 2.985204 3.858992 3.823300 1.104030 3.514040 2.887886 3.809828 4.134297 3.806052 3.416134 4.758624 4.899163 4.450811 4.659569 4.924163 1.794452 1.787105 0.000000 5.473401 2.673131 4.866179 4.447458 2.184802 2.786295 3.953248 5.911181 6.911701 3.511644 1.102473 3.940205 3.042702 4.995842 7.155562 6.963383 4.310043 5.150963 6.186674 6.292438 7.883196 3.793186 3.820234 4.363546 0.000000 5.260243 3.381506 5.656417 4.964154 2.189239 2.941033 4.330950 6.443803 7.104007 2.790870 1.103888 4.630444 2.932796 5.348055 7.060684 7.005657 4.301728 5.345322 6.908795 6.915154 8.175204 3.086902 2.613410 3.821986 1.797692 0.000000 6.746967 2.535220 4.647818 4.736173 2.159965 3.499665 4.608182 6.168078 6.895908 2.796391 1.102562 3.914737 4.088690 5.884112 7.223315 6.551408 5.483171 6.255606 6.361913 6.816719 7.914274 2.563141 3.203415 3.791463 1.788596 1.786641 0.000000 3.017556 4.092945 6.141308 4.628852 2.788053 2.173447 3.448520 5.976314 6.699411 3.606474 2.681909 4.921222 1.093112 3.911894 6.341692 7.076246 2.171868 3.435486 6.679926 6.107833 7.706138 4.442579 3.276977 4.221714 2.736876 2.269658 3.756180 0.000000 5.077978 4.834892 4.953118 2.760033 4.713095 3.450075 2.190872 2.673541 3.414186 5.275949 5.961112 4.122262 3.909779 1.091311 3.127729 4.752234 3.408625 2.151084 3.595762 1.956172 3.889110 6.229929 5.645167 4.748638 5.953483 6.382429 6.786099 5.002790 0.000000 6.335021 4.722488 4.785394 2.943120 4.368240 3.778581 2.961568 2.905117 2.204934 3.913235 5.851506 4.034918 4.561219 3.119264 1.105770 2.840737 4.659653 4.026319 3.907273 3.254627 3.098176 4.740796 4.183057 2.947358 6.393887 6.117874 6.423755 5.420241 3.131049 0.000000 6.725770 5.792590 5.442838 3.545247 5.654408 4.773471 3.588287 2.853777 2.212692 5.518983 7.132425 4.851818 5.437118 3.128482 1.106073 3.524350 5.137479 4.067309 3.835851 2.650305 2.514637 6.365600 5.842871 4.599810 7.472799 7.478508 7.782981 6.442208 2.538851 1.787606 0.000000 7.902448 6.137011 5.631215 4.198209 6.011122 5.514671 4.545107 3.545194 2.190190 5.430043 7.521411 5.209811 6.325246 4.526729 1.105599 2.769724 6.304087 5.478892 4.347540 3.831912 2.507318 6.086287 5.744959 4.362466 8.076882 7.834064 7.993032 7.201134 4.161912 1.783793 1.786201 0.000000 9.368284 5.506611 4.415171 4.149736 5.845649 5.952423 5.127591 3.525854 2.192088 5.121288 7.294052 4.492551 7.130045 5.716332 2.796627 1.105490 7.550422 6.929855 3.757631 4.358524 2.489161 5.337371 5.772029 4.068848 7.932660 7.819005 7.421883 7.886697 5.494764 3.197322 3.801139 2.558640 0.000000 9.330436 4.456034 2.851011 3.358558 5.221604 5.495221 4.660599 2.777439 2.206154 4.853449 6.585968 3.296906 6.834396 5.478256 3.520513 1.103853 7.398059 6.820527 2.534416 3.784125 2.534033 4.945251 5.759723 3.983951 7.081437 7.321064 6.610323 7.584543 5.304269 3.851076 4.387117 3.794948 1.794492 0.000000 8.137003 3.824975 3.216605 2.877055 4.101641 4.398453 3.820710 2.903554 2.201466 3.392689 5.522064 3.016156 5.643857 4.734885 2.811078 1.106368 6.285637 5.906649 3.246938 3.911538 3.095504 3.623415 4.155672 2.391630 6.194913 6.066194 5.643111 6.311341 4.826472 2.652171 3.847150 3.115575 1.783750 1.782144 0.000000 3.037290 6.090469 6.929096 4.665430 5.446783 3.926640 3.448741 5.045139 5.676011 6.109120 6.302422 5.873222 3.441130 2.173323 4.959566 6.884583 2.179329 1.093481 5.971004 4.412223 6.236574 7.184590 6.076479 5.881981 6.172869 6.369503 7.336098 4.341089 2.469051 4.603361 4.285659 5.837344 7.555739 7.553205 6.716996 0.000000 0.5535678 0.1800746 0.1508330 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= 215 215 215 215 215 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 10296 NPrTT= 51457 LenC2= 9689 LenP2D= 31887. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 4.73D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 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= 215 215 215 215 215 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -761.467308313375 -761.434414041537 0.032894271838 -761.738433112553 -0.304019071016 -761.765682789348 -0.027249676796 -761.890838476524 -0.125155687175 -761.895515118201 -0.004676641678 -761.896270031392 -0.000754913191 -761.896353631305 -0.000083599913 -761.896356046439 -0.000002415134 -761.896356900023 -0.000000853584 -761.896356961697 -0.000000061674 -761.896356971297 -0.000000009600 -761.896356971711 -0.000000000414 -761.896356971928 -0.000000000217 -761.896356971916 0.000000000012 -761.896356972 15 7.499859307175e+02 -4.511065304469e+03 1.627933537197e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=285086531. IVT= 162493 IEndB= 162493 NGot= 402653184 MDV= 122746661 LenX= 122746661 LenY= 122699131 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.65089378e-01 -8.38798249e-01 -6.13348185e-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 35 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020873290 -0.003081475 -0.002962556 0.003431259 0.009940816 0.005175834 -0.060855847 0.009039363 0.018359362 -0.007378981 0.000352929 -0.004537985 -0.000868239 0.004671620 0.000469589 0.000505612 -0.000212818 0.002291201 -0.005387868 0.001992665 0.002099990 -0.006052847 0.002030614 0.012604651 -0.004172752 -0.005997346 0.005505396 -0.001437222 0.002862224 -0.011346937 0.007765419 0.009655788 0.001047868 0.038085472 -0.027532636 -0.005955561 0.003035554 0.006419662 -0.002344561 -0.008367867 0.000189374 0.002350104 0.000788874 -0.002778906 -0.004350547 -0.008264668 0.004452436 0.001452521 -0.003539924 -0.001223103 0.001040987 0.006541198 -0.009234631 0.001616874 0.007936379 -0.000673804 -0.006032529 -0.003360579 0.005221545 -0.002380099 0.004906091 0.004846360 -0.000231731 -0.000761052 0.004050013 0.001691849 0.005773678 -0.000639236 -0.002138977 -0.002203633 -0.005296525 0.000337728 0.001069845 -0.002788418 0.002714255 0.005572245 0.000389666 -0.004104392 -0.002226063 -0.001446690 -0.003300938 0.000727319 0.000255456 -0.000008181 0.002687048 -0.001126342 -0.000112624 0.003381656 0.003975261 -0.001095301 0.003092320 -0.005897747 0.003697475 -0.003484476 -0.002015261 -0.004843990 -0.002496222 -0.004072810 -0.005416422 -0.001823340 0.000812966 0.001648224 0.005701815 0.003472542 -0.003010775 0.000806505 -0.000613551 0.000070199 0.060855847 0.008967097 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -761.908743416926 -761.908755181699 -0.000011764772 -761.908754883889 0.000000297810 -761.908755269053 -0.000000385164 -761.908755282862 -0.000000013809 -761.908755286228 -0.000000003366 -761.908755286915 -0.000000000688 -761.908755286921 -0.000000000005 -761.908755286939 -0.000000000018 -761.908755287 9 7.492691093825e+02 -4.477921564188e+03 1.611779128601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=285086531. IVT= 162493 IEndB= 162493 NGot= 402653184 MDV= 122746661 LenX= 122746661 LenY= 122699131 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 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 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0.65933 0.63065 1.64970 -0.75330 0.44253 0.22722 -0.61120 -0.13468 -0.70207 -0.00594 -0.42874 1.27991 -0.71478 0.21771 0.15395 0.27682 -0.13107 -0.70198 -0.32585 -0.56277 0.76393 -1.21217 -1.11935 0.16728 0.26567 0.19738 -0.52683 -0.03756 -0.08325 1.67521 0.28956 1.91427 0.16209 0.16874 -0.66362 -2.74868 0.30956 -0.86322 0.03059 -0.68490 0.67937 -0.37112 -0.14804 0.16473 0.32051 -0.67272 -0.34866 -0.80751 0.01532 -0.46487 -1.23484 -0.84660 0.81785 -0.25452 0.42601 -0.83658 0.54790 0.77594 -0.58643 0.25683 0.19760 -0.64464 0.53197 -0.31491 -0.29649 -0.06687 0.05265 -0.08361 0.39606 -1.81920 0.64164 2.49548 -0.81348 0.02453 0.43818 1.59825 1.33880 0.43465 -2.67595 -0.36632 0.09398 0.02075 -0.86546 -0.08023 -0.00361 0.03934 -0.14488 -0.02895 -0.05794 -0.03345 0.01726 -0.02501 -0.05159 0.01358 0.03935 0.10137 -0.07601 -0.08013 0.00291 -0.00333 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.21405 0.78662 0.93738 1.36450 1.35731 0.18339 0.53380 0.55509 0.01009 0.02990 0.02195 1.13243 0.85923 0.95254 0.90717 1.06607 1.15574 1.18922 0.24322 0.35385 0.38117 1.13252 0.85916 0.97407 0.86059 1.03962 1.28751 1.05429 0.24210 0.42952 0.36910 1.15916 0.83104 0.81276 0.75630 0.95751 0.95423 1.17452 0.08836 0.10094 0.43455 1.17453 0.81376 0.74474 0.54652 0.75813 0.90979 0.81988 0.04571 0.03372 0.01019 1.17431 0.81385 0.75040 0.41175 0.91550 0.88501 0.81139 -0.11902 -0.13451 0.17011 1.17435 0.81389 0.75829 0.35321 0.81500 0.94133 0.82544 -0.04959 -0.13056 0.17311 1.17432 0.81417 0.73114 0.66243 0.87017 0.84367 0.92029 0.15716 0.13062 0.13755 1.17437 0.81419 0.72802 0.53551 0.87249 0.87797 0.84999 0.05993 0.06844 0.03102 1.17424 0.81423 0.72565 0.69928 0.92265 0.93851 0.85397 0.20731 0.22952 0.12804 1.17421 0.81426 0.72565 0.71063 0.91158 0.87882 0.93427 0.18286 0.17171 0.21978 1.17446 0.81426 0.79363 0.16225 0.85045 0.83013 0.79820 0.04244 0.18549 0.14242 1.17434 0.81394 0.75018 0.56569 0.92173 0.91984 0.78934 0.04510 0.08643 0.23368 1.17432 0.81403 0.75003 0.52662 0.91993 0.91592 0.79776 0.07798 0.11168 0.25053 1.17426 0.81433 0.72487 0.69437 0.89956 0.90535 0.89908 0.17128 0.21179 0.19473 1.17425 0.81432 0.72424 0.70137 0.90603 0.89299 0.90728 0.21070 0.16055 0.20419 1.17449 0.81398 0.74125 0.70268 0.75714 0.93595 0.84170 -0.02712 0.07143 0.26141 1.17438 0.81405 0.75377 0.54791 0.90927 0.92872 0.77882 -0.02214 0.12114 0.20567 0.50774 0.22255 0.51830 0.27004 0.51485 0.28453 0.50761 0.24842 0.50805 0.26489 0.51095 0.25879 0.50831 0.24665 0.50979 0.28750 0.50720 0.24274 0.51293 0.23165 0.51612 0.24205 0.51081 0.26630 0.51250 0.28476 0.51061 0.26994 0.51099 0.27724 0.50938 0.24815 0.51182 0.28150 0.51225 0.23585 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 Br O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.005912 -0.240634 -0.248469 -0.269377 0.143024 0.321214 0.325529 -0.441521 -0.011917 -0.693388 -0.723777 0.206266 -0.300270 -0.338802 -0.689612 -0.695915 -0.272915 -0.211594 0.269714 0.211658 0.200620 0.243970 0.227058 0.230263 0.245045 0.202707 0.250064 0.255423 0.241823 0.222890 0.202739 0.219452 0.211769 0.242468 0.206680 0.251902 0.00000 3.33870067e-01 -9.12397763e-01 -8.51758215e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8486 -2.3191 -2.1650 3.2841 -130.3139 -111.3264 -119.4583 14.5972 3.7773 -8.9976 -9.9477 9.0398 0.9079 14.5972 3.7773 -8.9976 -155.1832 20.4343 -10.9486 -27.1244 -4.2345 -20.4538 -49.0891 8.7500 -7.1091 5.6866 -5015.2769 -2023.2725 -671.3077 179.6505 -104.3118 93.2717 -62.8027 -120.7980 -6.2754 -1162.0873 -956.9737 -459.1906 -34.8818 -10.8150 48.3034 0 -761.9087553 4.873E-9 1.863E-5 -7.3958415,6.7208475,0.674994,10.8526877,2.8083057,-6.6894746 C01 [X(C14H18Br1N1O2)] 0.3338701 -0.9123978 -0.8517582 @ 0.000023274 -0.000002744 -0.000012084 0.000023106 0.000039707 0.000019668 -0.000020874 -0.000003641 0.000000469 -0.000008946 0.000044106 0.000052089 -0.000012483 -0.000036985 -0.000018635 -0.000026602 -0.000023322 -0.000007041 0.000001442 0.000031579 -0.000016389 -0.000016565 0.000020407 0.000026883 0.000002261 -0.000032898 0.000008423 0.000011857 0.000002513 -0.000025245 0.000010659 0.000035620 -0.000005409 -0.000010307 -0.000073135 -0.000022992 0.000038633 0.000003172 -0.000007216 0.000022876 -0.000015237 -0.000011413 0.000032045 -0.000000595 0.000008332 -0.000036587 0.000022550 -0.000009258 0.000004636 0.000004881 -0.000006878 -0.000000445 -0.000009589 0.000003035 0.000000532 0.000003930 0.000008077 -0.000001814 0.000023968 -0.000004092 -0.000005110 -0.000007654 0.000016125 -0.000000226 -0.000013545 -0.000008816 -0.000027016 -0.000005495 -0.000011320 0.000012582 0.000012995 -0.000003201 -0.000008908 -0.000003040 -0.000029445 -0.000006090 0.000011148 -0.000010665 0.000015695 -0.000003702 -0.000017948 -0.000008330 -0.000020035 -0.000000582 0.000002437 0.000006253 0.000009413 -0.000012870 -0.000017870 0.000011475 -0.000001130 0.000003694 0.000003846 -0.000000084 0.000001563 0.000027865 0.000008384 0.000004679 0.000025849 0.000009490 -0.000000670 -0.000010540 -0.000016764 -0.000017238 0.000010184 0.000001243 0.000014628 0.000007435 294.0592999999998 AuxInfo=1/0/N:15,16,10,11,18,14,13,8,9,17,6,7,12,5,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.1/rA:36BrOO1NCC3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s4s6;s4;s8;s5;s5;s2s3s4;s6;s7;s9;s9;s1s13;s14s17;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s15;s15;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000210619 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H18BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.0592999999998 0 1 AuxInfo=1/0/N:15,16,10,11,18,14,13,8,9,17,6,7,12,5,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.1/rA:36BrOO1NCC3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s4s6;s4;s8;s5;s5;s2s3s4;s6;s7;s9;s9;s1s13;s14s17;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s15;s15;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26822.inp" -scrdir="/scratch/" chk=000210619-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 000210619 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 79 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000285 0.000086 0.084563 0.022310 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.388901e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1354.9645086632 217 499 217 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.0592999999998 AuxInfo=1/0/N:15,16,10,11,18,14,13,8,9,17,6,7,12,5,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.1/rA:36BrOO1NCC3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s4s6;s4;s8;s5;s5;s2s3s4;s6;s7;s9;s9;s1s13;s14s17;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s15;s15;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.601825 0.000000 8.238557 2.291616 0.000000 6.219091 2.392344 2.352536 0.000000 5.482786 1.517323 3.635792 2.829176 0.000000 4.249014 2.453198 4.133120 2.458119 1.523337 0.000000 4.790263 2.790027 3.626940 1.430040 2.526185 1.426588 0.000000 7.158178 3.733518 2.771246 1.491670 4.299038 3.840971 2.559222 0.000000 7.822844 4.641474 3.646666 2.571613 4.996065 4.644371 3.476079 1.554747 0.000000 6.188760 2.476803 4.064669 3.343848 1.546902 2.533092 3.259482 4.595115 4.805650 0.000000 5.653582 2.387919 4.673765 4.240138 1.533253 2.575703 3.825449 5.725685 6.513827 2.549399 0.000000 7.019337 1.396606 1.251292 1.416095 2.516641 2.883940 2.477348 2.460788 3.442267 3.115671 3.712740 0.000000 2.924228 3.718837 5.516841 3.751120 2.566973 1.409703 2.457031 5.013381 5.769250 3.450164 3.006908 4.274196 0.000000 4.246816 4.179950 4.784059 2.495568 3.828909 2.450394 1.418658 2.995079 3.805884 4.491699 4.994700 3.755618 2.818805 0.000000 7.084349 5.264012 4.854703 3.188297 5.170423 4.561222 3.491608 2.595816 1.546815 4.817541 6.689350 4.323105 5.409716 3.473804 0.000000 8.661994 4.487142 3.363047 3.106229 4.941425 5.050713 4.198917 2.570549 1.546442 4.420860 6.398161 3.406694 6.300633 4.908372 2.550227 0.000000 1.962618 4.836460 6.318244 4.256724 3.851183 2.439736 2.827656 5.231541 5.958548 4.629153 4.398811 5.105139 1.407954 2.431107 5.389099 6.778675 0.000000 2.927347 5.033989 6.025877 3.781868 4.353802 2.833184 2.461138 4.404329 5.118202 5.063232 5.234173 4.910668 2.447939 1.410252 4.526706 6.184928 1.406968 0.000000 8.033639 3.835569 2.252284 2.084978 4.742475 4.521832 3.361432 1.102807 2.174952 5.112513 6.065690 2.452284 5.773304 3.922554 3.527092 2.780949 6.096736 5.323508 0.000000 6.837822 4.433123 3.659551 2.125617 4.877024 4.104320 2.694417 1.103616 2.195934 5.341484 6.244184 3.271709 5.066680 2.601375 2.838194 3.523408 5.000750 3.956926 1.778412 0.000000 8.633422 5.570962 4.258089 3.457661 6.045242 5.643524 4.382831 2.122702 1.111916 5.906241 7.547630 4.277114 6.735909 4.511436 2.162336 2.161745 6.803694 5.820770 2.414495 2.444453 0.000000 7.186435 2.677113 4.112933 4.009435 2.183038 3.483041 4.185038 5.195459 5.359823 1.103636 2.770287 3.423247 4.419881 5.492872 5.562158 4.685974 5.668915 6.127371 5.531077 6.057620 6.420319 0.000000 5.762395 3.443300 5.144367 4.154098 2.185099 2.836987 3.754878 5.384683 5.489361 1.104342 2.821968 4.134734 3.321593 4.782363 5.209551 5.191690 4.454636 5.079931 6.026614 6.025181 6.600539 1.796562 0.000000 6.447122 2.776832 3.767392 2.846857 2.204481 2.751077 2.985204 3.858993 3.823300 1.104031 3.514041 2.887887 3.809828 4.134298 3.806052 3.416134 4.758624 4.899163 4.450811 4.659569 4.924163 1.794453 1.787105 0.000000 5.473401 2.673131 4.866179 4.447457 2.184802 2.786295 3.953248 5.911181 6.911701 3.511644 1.102473 3.940205 3.042702 4.995843 7.155562 6.963383 4.310043 5.150963 6.186674 6.292439 7.883196 3.793186 3.820233 4.363547 0.000000 5.260244 3.381505 5.656417 4.964153 2.189238 2.941033 4.330949 6.443804 7.104007 2.790870 1.103888 4.630444 2.932796 5.348056 7.060685 7.005657 4.301729 5.345322 6.908795 6.915154 8.175204 3.086901 2.613409 3.821986 1.797692 0.000000 6.746967 2.535219 4.647817 4.736173 2.159965 3.499665 4.608182 6.168079 6.895908 2.796391 1.102562 3.914737 4.088690 5.884113 7.223315 6.551409 5.483171 6.255606 6.361913 6.816719 7.914274 2.563141 3.203414 3.791463 1.788596 1.786641 0.000000 3.017556 4.092945 6.141308 4.628852 2.788052 2.173447 3.448520 5.976315 6.699411 3.606473 2.681909 4.921223 1.093112 3.911895 6.341692 7.076246 2.171868 3.435486 6.679925 6.107833 7.706138 4.442579 3.276977 4.221714 2.736877 2.269659 3.756180 0.000000 5.077978 4.834893 4.953118 2.760033 4.713095 3.450075 2.190872 2.673541 3.414187 5.275949 5.961112 4.122263 3.909779 1.091310 3.127730 4.752235 3.408625 2.151083 3.595762 1.956172 3.889111 6.229930 5.645167 4.748638 5.953484 6.382429 6.786099 5.002790 0.000000 6.335021 4.722488 4.785394 2.943119 4.368240 3.778581 2.961568 2.905117 2.204935 3.913235 5.851506 4.034918 4.561218 3.119264 1.105771 2.840737 4.659652 4.026319 3.907273 3.254627 3.098177 4.740796 4.183057 2.947358 6.393887 6.117873 6.423755 5.420241 3.131050 0.000000 6.725770 5.792590 5.442838 3.545247 5.654408 4.773472 3.588287 2.853777 2.212692 5.518984 7.132425 4.851818 5.437118 3.128482 1.106073 3.524351 5.137479 4.067309 3.835851 2.650304 2.514637 6.365600 5.842871 4.599810 7.472800 7.478509 7.782982 6.442208 2.538851 1.787607 0.000000 7.902448 6.137012 5.631215 4.198210 6.011123 5.514672 4.545107 3.545194 2.190191 5.430044 7.521412 5.209812 6.325246 4.526729 1.105599 2.769725 6.304087 5.478892 4.347540 3.831911 2.507319 6.086288 5.744960 4.362466 8.076883 7.834065 7.993032 7.201134 4.161912 1.783793 1.786200 0.000000 9.368284 5.506611 4.415171 4.149736 5.845649 5.952424 5.127592 3.525853 2.192088 5.121288 7.294052 4.492552 7.130045 5.716332 2.796627 1.105490 7.550422 6.929855 3.757632 4.358523 2.489161 5.337371 5.772030 4.068847 7.932660 7.819005 7.421883 7.886697 5.494765 3.197322 3.801139 2.558641 0.000000 9.330436 4.456035 2.851011 3.358557 5.221605 5.495221 4.660599 2.777438 2.206153 4.853449 6.585967 3.296906 6.834395 5.478256 3.520513 1.103853 7.398059 6.820527 2.534416 3.784125 2.534033 4.945252 5.759723 3.983951 7.081437 7.321064 6.610323 7.584543 5.304269 3.851076 4.387117 3.794948 1.794492 0.000000 8.137003 3.824976 3.216605 2.877055 4.101641 4.398453 3.820710 2.903554 2.201466 3.392689 5.522064 3.016157 5.643857 4.734885 2.811078 1.106369 6.285637 5.906649 3.246938 3.911538 3.095504 3.623416 4.155672 2.391629 6.194913 6.066194 5.643111 6.311341 4.826473 2.652170 3.847150 3.115576 1.783750 1.782144 0.000000 3.037291 6.090469 6.929096 4.665430 5.446783 3.926641 3.448741 5.045140 5.676011 6.109120 6.302422 5.873223 3.441131 2.173323 4.959566 6.884584 2.179330 1.093482 5.971004 4.412223 6.236574 7.184590 6.076479 5.881982 6.172870 6.369504 7.336099 4.341089 2.469051 4.603361 4.285659 5.837344 7.555740 7.553205 6.716996 0.000000 C14H18BrNO2 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 0 294.0592999999998 AuxInfo=1/0/N:15,16,10,11,18,14,13,8,9,17,6,7,12,5,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.1/rA:36BrOO1NCC3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s4s6;s4;s8;s5;s5;s2s3s4;s6;s7;s9;s9;s1s13;s14s17;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s15;s15;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5535677 0.1800746 0.1508330 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= 10296 NPrTT= 51457 LenC2= 9689 LenP2D= 31887. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 4.73D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 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= 215 215 215 215 215 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -761.490275418485 -761.400448932827 0.089826485658 -761.717490227220 -0.317041294394 -761.828214832883 -0.110724605662 -761.903526573432 -0.075311740550 -761.907799165374 -0.004272591941 -761.908531876133 -0.000732710760 -761.908661632001 -0.000129755867 -761.908667357995 -0.000005725994 -761.908668637316 -0.000001279322 -761.908668700215 -0.000000062898 -761.908668710229 -0.000000010015 -761.908668710790 -0.000000000560 -761.908668710944 -0.000000000155 -761.908668710995 -0.000000000051 -761.908668711 15 7.492694311034e+02 -4.477921854940e+03 1.611779246463e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=285086891. IVT= 162853 IEndB= 162853 NGot= 402653184 MDV= 122746301 LenX= 122746301 LenY= 122698771 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652603 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=284934819. 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 110 vectors produced by pass 0 Test12= 9.97D-15 1.00D-09 XBig12= 4.77D+02 1.42D+01. AX will form 110 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.97D-15 1.00D-09 XBig12= 1.12D+02 2.12D+00. 108 vectors produced by pass 2 Test12= 9.97D-15 1.00D-09 XBig12= 6.07D-01 1.63D-01. 108 vectors produced by pass 3 Test12= 9.97D-15 1.00D-09 XBig12= 5.60D-04 1.80D-03. 64 vectors produced by pass 4 Test12= 9.97D-15 1.00D-09 XBig12= 5.47D-08 2.98D-05. 9 vectors produced by pass 5 Test12= 9.97D-15 1.00D-09 XBig12= 7.09D-12 2.45D-07. 1 vectors produced by pass 6 Test12= 9.97D-15 1.00D-09 XBig12= 1.61D-15 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 508 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.181 5.001 174.653 -11.467 11.193 116.396 456.636 22.014 312.962 -46.386 29.342 193.349 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3032.200S 2017-11-20T23:43:04.000+01:00 -18.80254 -18.74959 -14.06093 -10.05034 -9.99443 -9.97605 -9.97055 -9.94134 -9.94015 -9.93398 -9.93393 -9.93122 -9.91684 -9.90551 -9.90258 -9.89108 -9.88408 -1.01332 -0.93626 -0.88565 -0.81273 -0.76648 -0.74495 -0.73352 -0.69758 -0.68444 -0.64784 -0.63732 -0.61980 -0.59842 -0.58339 -0.56051 -0.52787 -0.51944 -0.48263 -0.46486 -0.44943 -0.43306 -0.42714 -0.42097 -0.41390 -0.40649 -0.39606 -0.38715 -0.38037 -0.37397 -0.36872 -0.36108 -0.35866 -0.35220 -0.34599 -0.34159 -0.33220 -0.33055 -0.32714 -0.31634 -0.30386 -0.29568 -0.29454 -0.28985 -0.26224 -0.25594 -0.25099 -0.24874 -0.23046 -0.20157 -0.06526 -0.06171 -0.05368 -0.01300 0.03038 0.04010 0.04593 0.04873 0.06274 0.06863 0.07603 0.08326 0.09355 0.09976 0.10142 0.10674 0.11674 0.12113 0.13198 0.13252 0.13891 0.14123 0.14559 0.15328 0.16220 0.16601 0.16935 0.17281 0.17551 0.17648 0.18628 0.18925 0.20061 0.20530 0.21775 0.22554 0.22754 0.23608 0.24188 0.24597 0.26081 0.26209 0.27223 0.28137 0.28398 0.29282 0.29587 0.31045 0.31443 0.31820 0.32893 0.33364 0.33573 0.34335 0.35085 0.35399 0.36008 0.36408 0.37827 0.38017 0.38153 0.39144 0.39507 0.39819 0.41194 0.41245 0.42098 0.43205 0.43769 0.44211 0.44758 0.46301 0.46530 0.46786 0.48561 0.49022 0.50920 0.52222 0.52677 0.55247 0.57869 0.58645 0.60069 0.60325 0.61974 0.63437 0.66116 0.69847 0.70115 0.73386 0.74120 0.78365 0.80147 0.82023 0.85245 0.86233 0.87598 0.88702 0.91773 0.93106 0.94270 0.95259 0.95654 0.97349 0.98089 1.00949 1.01745 1.02659 1.03388 1.06062 1.07311 1.09217 1.09569 1.11715 1.12392 1.12907 1.13661 1.14902 1.18312 1.19243 1.20163 1.21827 1.23545 1.27533 1.29447 1.31701 1.34027 1.35219 1.39832 1.44747 1.55778 1.68731 1.77759 7.66936 22.28754 22.39811 22.48593 22.51745 22.56292 22.58266 22.61143 22.62680 22.63055 22.64864 22.65873 22.67753 22.69945 22.77671 31.52971 41.51876 41.57760 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 Br O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.005893 -0.240672 -0.248473 -0.269226 0.142913 0.321220 0.325720 -0.441898 -0.011451 -0.693404 -0.723684 0.206305 -0.300246 -0.339030 -0.689716 -0.696068 -0.272914 -0.211586 0.269727 0.211750 0.200564 0.243978 0.227072 0.230229 0.245019 0.202665 0.250043 0.255428 0.241924 0.222880 0.202761 0.219429 0.211770 0.242505 0.206676 0.251896 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 Br O O N C C C C C C C C C C C C C C 0.005893 -0.240672 -0.248473 -0.269226 0.142913 0.321220 0.325720 0.039579 0.189113 0.007875 -0.025956 0.206305 -0.044818 -0.097106 -0.044646 -0.035117 -0.272914 0.040310 0.00000 -3.91517995e-01 -8.96247179e-01 8.44223546e-01 2.56180562e+02 5.00133308e+00 1.74652969e+02 -1.14667419e+01 1.11933161e+01 1.16395528e+02 -11.8901 -0.0005 0.0000 0.0004 1.6465 5.7170 26.1616 46.1746 63.8331 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.2847 46.0538 63.8169 82.6391 115.7622 122.0921 133.5999 135.5442 201.7222 207.1550 231.2845 238.1519 257.0854 264.5479 273.8029 287.5843 300.6136 328.7753 331.7771 364.6130 379.1814 412.9071 435.9545 448.7521 485.3308 497.9118 516.2916 572.7521 583.4887 594.5804 659.9395 691.0765 700.3394 740.5702 774.7153 791.9010 809.0165 815.5228 882.7505 886.3470 916.1467 921.7018 937.0604 943.0267 957.7902 962.7014 978.7031 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2.0408 1.4063 1.3694 1.6356 1.3527 1.2624 2.5703 1.0862 1.0536 1.0535 1.1922 1.2411 1.0848 1.2799 1.0730 1.2070 1.0856 8.4612 7.0191 9.9039 1.0827 1.0358 1.0363 1.0348 1.0360 1.0607 1.0993 1.0993 1.0986 1.1023 1.0996 1.0999 1.1009 1.0994 1.1008 1.0892 1.0917 1.0950 0.0012 0.0059 0.0095 0.0162 0.0320 0.0400 0.0535 0.0589 0.0298 0.0806 0.0735 0.0393 0.0482 0.0598 0.0773 0.1797 0.1669 0.3319 0.2172 0.2183 0.2376 0.4000 0.3732 0.2751 0.4900 0.8030 0.6483 0.7912 0.7721 0.8732 1.5172 1.4118 2.3667 1.1488 1.5633 1.3248 0.6217 1.1426 0.7314 0.8181 0.7594 0.8739 0.8329 0.7155 0.9737 1.0945 1.6615 0.7752 2.2053 1.8858 1.4063 1.3692 1.6838 1.5879 1.2264 1.7003 2.9502 1.6987 1.6631 1.6680 2.4955 1.8301 1.6458 1.7158 2.2560 1.5756 1.5384 1.8445 1.5588 1.4615 3.0111 1.3542 1.3255 1.3301 1.5236 1.5890 1.3950 1.6518 1.3925 1.5728 1.4283 12.4203 10.5970 15.7579 5.5803 5.3990 5.4274 5.4519 5.5073 5.7362 6.0931 6.1048 6.1177 6.1860 6.1876 6.1948 6.2241 6.2372 6.2880 6.4229 6.4592 6.5540 0.3467 0.4537 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