Gaussian 09 GINC-KIMIK2066 CBGUSER 000099969 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 246.2202999999999 0 1 AuxInfo=1/0/N:7,15,18,13,14,16,17,9,10,11,12,5,6,8,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.1,17.1/rA:33SO1O1NCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s1;s6;s6;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s5;s4;s7;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19511.inp" -scrdir="/scratch/" chk=000099969.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000099969 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 32 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 31.9720718 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 0 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 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 1 1 1 1 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 2 3 4 8 5 20 6 7 19 9 10 21 22 23 11 12 13 24 14 25 16 26 17 27 15 28 15 29 30 18 31 18 32 33 1.4505 1.4503 1.7022 1.7677 1.4744 1.0269 1.4915 1.5397 1.0975 1.3949 1.3949 1.0961 1.0955 1.0954 1.3842 1.3842 1.3949 1.0868 1.395 1.0858 1.3948 1.0855 1.3949 1.0856 1.3948 1.086 1.3948 1.086 1.0861 1.3948 1.086 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 5 4 4 4 6 6 7 5 5 9 5 5 5 21 21 22 1 1 11 6 6 13 6 6 14 8 8 16 8 8 17 9 9 15 10 10 15 13 13 14 11 11 18 12 12 18 16 16 17 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 4 8 4 8 8 5 20 20 6 7 19 7 19 19 9 10 10 21 22 23 22 23 23 11 12 12 13 24 24 14 25 25 16 26 26 17 27 27 15 28 28 15 29 29 14 30 30 18 31 31 18 32 32 17 33 33 120.2084 109.2918 107.9649 109.0359 106.9524 101.7946 120.083 119.7122 117.7433 112.5054 108.1485 107.8974 112.7467 109.0122 106.2373 120.0006 120.0017 119.9976 111.2621 110.7048 111.0025 107.6825 107.8265 108.2239 119.2226 119.2229 121.5545 120.0063 120.7642 119.2295 119.9942 122.0334 117.9638 119.2257 121.9093 118.8624 119.215 121.9373 118.8477 119.9965 120.006 119.9975 120.0011 120.0181 119.9806 120.0044 119.9951 120.0006 119.9971 120.0146 119.988 120.002 119.9984 119.9995 120.0057 120.0055 119.9887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 2 2 3 3 4 4 1 1 1 20 20 20 4 4 7 7 19 19 4 4 4 6 6 6 19 19 19 5 5 10 10 5 5 9 9 1 1 12 12 1 1 11 11 6 6 24 24 6 6 25 25 8 8 26 26 8 8 27 27 9 9 28 28 10 10 29 29 11 11 31 31 12 12 32 32 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 5 20 5 20 5 20 11 12 11 12 11 12 6 7 19 6 7 19 9 10 9 10 9 10 21 22 23 21 22 23 21 22 23 13 24 13 24 14 25 14 25 16 26 16 26 17 27 17 27 15 28 15 28 15 29 15 29 18 31 18 31 18 32 18 32 14 30 14 30 13 30 13 30 17 33 17 33 16 33 16 33 -54.0145 144.1814 172.7743 10.9702 59.9973 -101.8068 -155.0026 25.0039 -24.3252 155.6812 90.0042 -89.9893 -90.8095 144.0032 29.4792 71.3457 -53.8417 -168.3656 147.3968 -32.6409 -89.967 89.9953 27.7533 -152.2843 63.1321 -56.5711 -176.7844 -61.9123 178.3846 58.1712 178.7457 59.0425 -61.1708 179.99 0.0625 0.0277 -179.8998 -179.9843 -1.077 -0.022 178.8853 -179.9804 -0.5687 0.013 179.4246 179.9815 -0.0633 -0.0119 179.9433 -0.0204 179.9546 179.9082 -0.1167 0.009 179.83 -178.9422 0.8788 -0.0072 179.7876 -179.4369 0.3579 0.005 -179.901 -179.9516 0.1423 0.0074 -179.9977 -179.9677 0.0272 -0.0017 -179.9965 -179.8228 0.1824 0.0006 179.8828 -179.7943 0.0879 0.0005 -179.8817 179.9066 0.0244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 198 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 33 33 33 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= 10153 NPrTT= 51143 LenC2= 9486 LenP2D= 31097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.84D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00245 0.00699 0.00741 0.00779 0.01693 0.01773 0.02116 0.02147 0.02154 0.02156 0.02157 0.02158 0.02158 0.02159 0.02160 0.02167 0.02172 0.02180 0.02209 0.02227 0.02251 0.02299 0.02417 0.04926 0.05348 0.05438 0.05647 0.06341 0.09297 0.10432 0.10946 0.14141 0.14535 0.15683 0.15956 0.15976 0.15995 0.15999 0.16000 0.16000 0.16003 0.16008 0.16038 0.16091 0.16162 0.16318 0.17800 0.18550 0.18861 0.21401 0.22000 0.22008 0.22029 0.22245 0.22900 0.23729 0.25152 0.25433 0.26421 0.27767 0.29628 0.33988 0.34114 0.34228 0.34368 0.34508 0.35193 0.35272 0.35275 0.35277 0.35278 0.35283 0.35314 0.35332 0.35347 0.36060 0.39394 0.42219 0.42491 0.42596 0.42795 0.45412 0.46380 0.46479 0.46508 0.46543 0.46664 0.47060 0.48194 0.52565 0.57380 0.94557 RFO step: Lambda=-1.24751519D-07. 1 2 0.00102581 0.00000027 0.00000018 0.00000010 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 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 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 3.08625 3.08215 3.57321 3.56178 2.83275 1.96845 2.88708 2.93069 2.09804 2.67525 2.67877 2.08583 2.09060 2.08525 2.65256 2.65131 2.67282 2.07240 2.66715 2.07086 2.67193 2.06850 2.67201 2.06806 2.67193 2.07099 2.67532 2.07108 2.07117 2.67474 2.06917 2.67377 2.06877 2.07019 2.12819 1.91065 1.88356 1.80779 1.88946 1.82067 1.97621 1.77067 1.95347 1.93083 1.85824 1.93466 1.94949 1.89473 1.89590 2.09714 2.10559 2.07998 1.93326 1.94197 1.91007 1.89973 1.88830 1.88919 2.04742 2.06570 2.16937 2.10344 2.08491 2.09475 2.10185 2.07768 2.10330 2.04932 2.10320 2.13040 2.04799 2.10712 2.12806 2.09501 2.09220 2.09597 2.09754 2.09257 2.09306 2.08850 2.09708 2.09760 2.09665 2.08779 2.09873 2.09842 2.08496 2.09980 2.10456 2.08896 2.08964 -0.21748 1.87870 -2.51256 -0.41639 1.79454 -2.39247 -2.72205 0.38085 -0.38686 2.71604 1.53017 -1.65012 -1.38948 2.77229 0.71335 2.90521 0.78378 -1.27516 2.33729 -0.83786 -1.87921 1.22882 0.21082 -2.96433 1.00931 -1.10638 3.08980 -1.10019 3.06731 0.98030 3.09366 0.97796 -1.10904 3.09819 -0.05796 -0.01033 3.11670 -3.09905 0.07100 0.00931 -3.10383 3.11234 -0.00523 0.01196 -3.10561 -3.11169 0.02303 -0.01172 3.12300 0.00329 3.14000 -3.12366 0.01305 -0.00125 -3.13779 3.11147 -0.02507 -0.00286 -3.13878 3.11431 -0.02161 0.00238 -3.13845 -3.13225 0.01010 0.00487 -3.14088 -3.13183 0.00561 -0.00589 3.13986 3.13065 -0.00679 -0.00575 -3.13893 3.13013 -0.00305 0.00600 3.13918 -3.13636 -0.00318 0.00000 0.00018 -0.00007 0.00006 -0.00003 -0.00004 -0.00005 -0.00003 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00002 -0.00003 0.00002 -0.00001 -0.00003 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00005 0.00002 0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00002 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00016 0.00002 0.00017 0.00006 -0.00005 -0.00014 -0.00014 -0.00005 -0.00001 -0.00007 0.00002 -0.00003 -0.00004 -0.00007 -0.00007 0.00000 -0.00002 -0.00001 -0.00004 0.00001 -0.00003 0.00000 -0.00006 -0.00003 -0.00001 -0.00005 -0.00001 -0.00002 -0.00005 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00021 0.00009 -0.00006 -0.00011 -0.00017 -0.00025 -0.00010 -0.00021 -0.00009 0.00011 -0.00024 0.00022 -0.00004 0.00004 0.00008 -0.00006 -0.00002 -0.00005 0.00003 0.00010 0.00000 -0.00008 0.00000 -0.00023 0.00011 0.00013 0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00005 -0.00005 0.00003 0.00002 -0.00010 0.00018 -0.00008 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00005 -0.00002 0.00002 0.00001 -0.00002 0.00004 0.00000 -0.00003 -0.00036 -0.00080 -0.00047 -0.00090 -0.00025 -0.00069 0.00012 0.00026 0.00011 0.00025 -0.00007 0.00006 0.00040 0.00012 0.00013 0.00082 0.00055 0.00056 -0.00083 -0.00069 -0.00061 -0.00048 -0.00045 -0.00032 0.00010 0.00012 0.00003 0.00002 0.00003 -0.00005 -0.00009 -0.00008 -0.00016 0.00015 0.00023 0.00002 0.00010 -0.00013 -0.00005 0.00001 0.00009 0.00018 0.00014 0.00003 0.00000 -0.00021 -0.00028 -0.00008 -0.00014 -0.00004 0.00003 -0.00012 -0.00006 -0.00001 -0.00006 -0.00009 -0.00014 0.00002 0.00002 0.00005 0.00005 0.00007 0.00006 0.00013 0.00012 0.00003 0.00005 -0.00003 -0.00002 -0.00001 -0.00002 0.00004 0.00003 -0.00002 -0.00009 -0.00002 -0.00009 -0.00002 0.00005 -0.00001 0.00006 0.00001 0.00018 -0.00055 0.00023 0.00003 -0.00004 -0.00002 -0.00005 0.00004 0.00000 0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00007 -0.00002 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00006 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00009 -0.00009 0.00001 0.00009 -0.00011 -0.00001 0.00027 0.00036 0.00013 -0.00007 0.00007 0.00013 -0.00001 -0.00005 -0.00006 0.00001 -0.00001 0.00000 0.00012 0.00001 0.00002 -0.00005 -0.00008 -0.00002 -0.00009 0.00004 0.00005 -0.00001 0.00001 0.00000 0.00002 0.00006 -0.00007 -0.00003 -0.00001 0.00004 -0.00002 0.00007 -0.00005 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00010 0.00040 -0.00022 0.00029 -0.00013 0.00038 0.00024 0.00028 0.00029 0.00033 0.00034 0.00038 -0.00022 -0.00020 -0.00024 -0.00092 -0.00091 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0.00006 0.00004 0.00012 -0.00005 -0.00017 -0.00001 -0.00033 0.00015 0.00018 0.00000 0.00003 -0.00002 0.00003 0.00009 -0.00013 -0.00008 0.00002 0.00006 -0.00012 0.00025 -0.00013 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00006 -0.00003 0.00002 0.00002 -0.00004 0.00003 0.00002 -0.00005 -0.00046 -0.00039 -0.00068 -0.00061 -0.00038 -0.00031 0.00037 0.00054 0.00040 0.00058 0.00027 0.00044 0.00018 -0.00008 -0.00011 -0.00010 -0.00036 -0.00039 -0.00092 -0.00069 -0.00067 -0.00044 -0.00063 -0.00040 -0.00027 -0.00027 -0.00036 -0.00030 -0.00031 -0.00039 -0.00030 -0.00031 -0.00039 0.00031 0.00031 0.00009 0.00008 -0.00025 -0.00017 -0.00003 0.00005 0.00013 0.00019 -0.00006 0.00000 -0.00012 -0.00023 0.00005 -0.00005 -0.00005 -0.00009 -0.00004 -0.00008 -0.00008 -0.00006 -0.00015 -0.00014 0.00007 0.00008 0.00001 0.00002 -0.00006 -0.00004 0.00004 0.00006 -0.00005 0.00000 -0.00001 0.00003 0.00012 0.00007 0.00010 0.00005 -0.00008 -0.00008 -0.00010 -0.00010 0.00008 0.00008 0.00006 0.00006 3.08632 3.08250 3.57268 3.56218 2.83285 1.96836 2.88692 2.93050 2.09802 2.67524 2.67872 2.08587 2.09056 2.08523 2.65248 2.65117 2.67279 2.07238 2.66714 2.07084 2.67196 2.06846 2.67206 2.06801 2.67192 2.07097 2.67527 2.07106 2.07116 2.67470 2.06915 2.67373 2.06876 2.07018 2.12829 1.91078 1.88366 1.80782 1.88924 1.82049 1.97623 1.77093 1.95339 1.93067 1.85842 1.93455 1.94969 1.89463 1.89588 2.09723 2.10553 2.07996 1.93332 1.94201 1.91019 1.89969 1.88813 1.88918 2.04709 2.06585 2.16954 2.10343 2.08494 2.09472 2.10188 2.07777 2.10318 2.04924 2.10322 2.13047 2.04787 2.10737 2.12793 2.09502 2.09218 2.09598 2.09752 2.09259 2.09306 2.08851 2.09707 2.09760 2.09662 2.08785 2.09870 2.09844 2.08499 2.09976 2.10458 2.08898 2.08959 -0.21794 1.87830 -2.51325 -0.41700 1.79416 -2.39278 -2.72168 0.38139 -0.38645 2.71662 1.53043 -1.64968 -1.38930 2.77220 0.71324 2.90511 0.78342 -1.27555 2.33637 -0.83855 -1.87989 1.22837 0.21019 -2.96474 1.00905 -1.10665 3.08944 -1.10049 3.06700 0.97991 3.09336 0.97766 -1.10943 3.09850 -0.05766 -0.01025 3.11678 -3.09930 0.07082 0.00929 -3.10377 3.11247 -0.00504 0.01191 -3.10560 -3.11182 0.02281 -0.01167 3.12295 0.00324 3.13991 -3.12371 0.01297 -0.00133 -3.13785 3.11132 -0.02520 -0.00279 -3.13869 3.11432 -0.02159 0.00232 -3.13849 -3.13221 0.01016 0.00482 -3.14088 -3.13184 0.00564 -0.00577 3.13993 3.13075 -0.00674 -0.00584 -3.13902 3.13004 -0.00315 0.00608 3.13926 -3.13630 -0.00312 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000021 0.004295 0.001026 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.384298e-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 1 1 1 1 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 2 3 4 8 5 20 6 7 19 9 10 21 22 23 11 12 13 24 14 25 16 26 17 27 15 28 15 29 30 18 31 18 32 33 1.6332 1.631 1.8909 1.8848 1.499 1.0417 1.5278 1.5509 1.1102 1.4157 1.4175 1.1038 1.1063 1.1035 1.4037 1.403 1.4144 1.0967 1.4114 1.0959 1.4139 1.0946 1.414 1.0944 1.4139 1.0959 1.4157 1.096 1.096 1.4154 1.095 1.4149 1.0947 1.0955 -DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 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 2 2 2 3 3 4 1 1 5 4 4 4 6 6 7 5 5 9 5 5 5 21 21 22 1 1 11 6 6 13 6 6 14 8 8 16 8 8 17 9 9 15 10 10 15 13 13 14 11 11 18 12 12 18 16 16 17 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 4 8 4 8 8 5 20 20 6 7 19 7 19 19 9 10 10 21 22 23 22 23 23 11 12 12 13 24 24 14 25 25 16 26 26 17 27 27 15 28 28 15 29 29 14 30 30 18 31 31 18 32 32 17 33 33 121.9363 109.4723 107.9199 103.5789 108.258 104.3168 113.2283 101.4521 111.9257 110.6284 106.4694 110.8476 111.6974 108.5598 108.627 120.1571 120.6414 119.174 110.7677 111.2668 109.4389 108.8467 108.1916 108.2428 117.3083 118.3556 124.2955 120.518 119.4566 120.0202 120.427 119.0422 120.5105 117.4174 120.5046 122.063 117.3409 120.729 121.9289 120.0351 119.8741 120.0903 120.1803 119.8956 119.9234 119.6625 120.1537 120.1834 120.1291 119.6216 120.2485 120.2306 119.4596 120.3098 120.5823 119.6885 119.7275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 8 8 2 2 3 3 4 4 1 1 1 20 20 20 4 4 7 7 19 19 4 4 4 6 6 6 19 19 19 5 5 10 10 5 5 9 9 1 1 12 12 1 1 11 11 6 6 24 24 6 6 25 25 8 8 26 26 8 8 27 27 9 9 28 28 10 10 29 29 11 11 31 31 12 12 32 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 5 20 5 20 5 20 11 12 11 12 11 12 6 7 19 6 7 19 9 10 9 10 9 10 21 22 23 21 22 23 21 22 23 13 24 13 24 14 25 14 25 16 26 16 26 17 27 17 27 15 28 15 28 15 29 15 29 18 31 18 31 18 32 18 32 14 30 14 30 13 30 13 30 17 33 17 33 16 33 16 -12.4606 107.6413 -143.9592 -23.8573 102.8198 -137.0782 -155.9619 21.821 -22.1652 155.6177 87.6721 -94.545 -79.6112 158.8403 40.8717 166.4561 44.9075 -73.0611 133.917 -48.0059 -107.671 70.4062 12.079 -169.8438 57.8294 -63.3909 177.0324 -63.036 175.7437 56.167 177.2535 56.0333 -63.5434 177.5132 -3.321 -0.5921 178.5737 -177.5623 4.0679 0.5336 -177.8362 178.3238 -0.2998 0.6855 -177.9381 -178.2869 1.3195 -0.6715 178.9349 0.1884 179.9088 -178.9727 0.7476 -0.0717 -179.7819 178.274 -1.4362 -0.1638 -179.8387 178.4368 -1.238 0.1365 -179.8199 -179.4649 0.5787 0.2791 -179.9589 -179.4406 0.3214 -0.3372 179.9008 179.3729 -0.389 -0.3295 -179.8476 179.3433 -0.1748 0.3438 179.8617 -179.7001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.2202999999999 AuxInfo=1/0/N:7,15,18,13,14,16,17,9,10,11,12,5,6,8,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.1,17.1/rA:33SO1O1NCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s1;s6;s6;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s5;s4;s7;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450502 0.000000 1.450337 2.514833 0.000000 1.702249 2.575480 2.571304 0.000000 2.754594 3.158946 3.933393 1.474441 0.000000 3.539390 4.181182 4.641100 2.466152 1.491459 0.000000 3.959592 4.202778 4.956819 2.441096 1.539714 2.524089 0.000000 1.767739 2.609709 2.592968 2.693086 3.204535 3.234242 4.707390 0.000000 4.501834 4.862827 5.740603 3.697005 2.500142 1.394909 3.350488 3.882243 0.000000 3.922214 4.930656 4.666627 2.850302 2.500132 1.394881 3.350736 3.464767 2.416000 0.000000 2.725831 3.839519 2.923351 3.468217 4.132145 3.847013 5.575273 1.384215 4.556397 3.562018 0.000000 2.725821 2.949448 3.828138 3.468058 3.425502 3.280432 4.940747 1.384197 3.410513 3.867552 2.416072 0.000000 5.555122 6.052892 6.678592 4.826521 3.781946 2.416080 4.575850 4.606974 1.394852 2.789858 4.960541 4.085947 0.000000 5.096855 6.107641 5.781706 4.213369 3.781984 2.416041 4.576051 4.261213 2.789664 1.395004 4.066332 4.474600 2.415953 0.000000 5.806442 6.592815 6.696276 5.033595 4.281224 2.789765 5.078854 4.771504 2.415868 2.416089 4.742811 4.570584 1.394801 1.394839 0.000000 4.023995 4.975241 4.299809 4.664781 5.048268 4.411663 6.518553 2.397293 4.791247 4.039231 1.394837 2.789866 4.826799 4.081411 4.488798 0.000000 4.023979 4.325578 4.959505 4.664668 4.488289 3.927409 5.984931 2.397210 3.718475 4.311040 2.789668 1.394914 3.922490 4.488248 4.306376 2.415955 0.000000 4.535738 5.170753 5.149057 5.159914 5.198027 4.446896 6.697664 2.767999 4.414638 4.389017 2.415824 2.416046 4.322900 4.296776 4.263162 1.394757 1.394867 0.000000 2.772026 2.672410 4.146623 2.091214 1.097533 2.120271 2.126108 3.188364 2.608051 3.352587 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AuxInfo=1/0/N:7,15,18,13,14,16,17,9,10,11,12,5,6,8,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.1,17.1/rA:33SO1O1NCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s1;s6;s6;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s5;s4;s7;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.633171 0.000000 1.631005 2.854032 0.000000 1.890863 2.881224 2.771948 0.000000 2.838704 3.047277 4.018858 1.499027 0.000000 3.451490 3.500716 4.913196 2.488948 1.527775 0.000000 4.154182 4.487166 5.009094 2.443439 1.550853 2.547776 0.000000 1.884812 2.848512 2.852880 2.981689 3.878255 3.787725 5.233130 0.000000 4.187918 3.678954 5.762495 3.674993 2.551737 1.415682 3.543277 4.462805 0.000000 4.042084 4.491861 5.391132 2.980837 2.559505 1.417542 3.218366 3.825408 2.443369 0.000000 2.819637 4.086460 3.101087 3.702012 4.870563 4.865454 6.030572 1.403674 5.710485 4.610703 0.000000 2.834228 3.114765 4.096814 3.788463 4.228868 3.665666 5.676917 1.403013 3.949547 3.688334 2.481547 0.000000 5.253334 4.768706 6.868172 4.845254 3.855401 2.457290 4.731958 5.085988 1.414395 2.825018 6.264437 4.250337 0.000000 5.134275 5.418272 6.555897 4.338216 3.857361 2.455186 4.490817 4.533153 2.822509 1.411394 5.277008 4.005827 2.446367 0.000000 5.662312 5.541253 7.219760 5.116147 4.368128 2.841009 5.121045 5.121476 2.449830 2.450573 6.075431 4.281008 1.413926 1.415719 0.000000 4.135874 5.218874 4.490546 4.931101 5.969254 5.674488 7.122351 2.407748 6.408843 5.170383 1.413922 2.846941 6.682486 5.501914 6.268842 0.000000 4.145099 4.505462 5.221041 4.995300 5.462950 4.696440 6.828120 2.406245 4.921190 4.375675 2.845009 1.413968 4.865451 4.310265 4.570056 2.458280 0.000000 4.655170 5.385068 5.377773 5.465314 6.215009 5.598659 7.467762 2.770827 6.070175 5.062785 2.451869 2.452710 6.071044 5.060580 5.592358 1.415413 1.414897 0.000000 2.887599 2.545027 4.056605 2.159694 1.110234 2.155572 2.176621 4.213920 2.608985 3.449800 5.348437 4.480081 4.020229 4.608207 4.838882 6.503241 5.816635 6.696485 0.000000 2.332929 3.368477 2.597829 1.041661 2.120911 3.398710 2.554979 3.698800 4.556605 3.904609 4.214258 4.678793 5.796178 5.294909 6.105733 5.527942 5.886114 6.238261 2.576549 0.000000 4.543008 5.164655 5.317889 2.674963 2.199409 2.834952 1.103776 5.340513 4.028951 2.988586 5.941219 5.836132 5.024355 4.232291 5.109417 6.929920 6.840693 7.326649 3.101069 2.802549 0.000000 4.331684 4.694473 4.870937 2.729902 2.207637 3.511676 1.106300 5.685946 4.447633 4.239697 6.407371 6.307160 5.721414 5.558338 6.190879 7.613872 7.530316 8.105226 2.505747 2.406318 1.797539 0.000000 4.980909 5.029677 5.966693 3.409823 2.182164 2.760048 1.103468 6.008042 3.391968 3.526315 6.916241 6.249745 4.484199 4.584629 4.988505 7.943806 7.376209 8.142797 2.525739 3.610450 1.787864 1.790488 0.000000 4.276860 3.402060 5.793040 3.960777 2.747772 2.175728 3.733360 4.880676 1.096668 3.436287 6.211539 4.424883 2.180656 3.919053 3.443437 7.026334 5.526272 6.731721 2.341927 4.710246 4.463990 4.450062 3.490483 0.000000 4.005138 4.821119 5.104386 2.722735 2.752512 2.172220 3.165857 3.784949 3.432234 1.095852 4.278229 3.991738 3.920517 2.182524 3.446509 4.876862 4.629640 5.029074 3.803843 3.508768 2.639212 4.070232 3.720294 4.335169 0.000000 2.917261 4.394182 2.632310 3.682898 5.050647 5.338168 6.049275 2.174466 6.322149 5.138021 1.094603 3.461130 7.029963 5.982990 6.883994 2.200117 3.938943 3.456736 5.535098 3.927639 5.928228 6.257423 7.032062 6.761003 4.634737 0.000000 2.946346 2.664861 4.419734 3.829937 3.903331 3.240461 5.409442 2.176057 3.180897 3.590501 3.462775 1.094372 3.499822 3.873821 3.837796 3.940948 2.198567 3.456236 3.958687 4.758213 5.733113 6.071301 5.829756 3.520606 4.150112 4.347004 0.000000 6.016515 5.288071 7.642811 5.778966 4.728837 3.447641 5.598953 5.870553 2.178466 3.920917 7.103119 4.903173 1.095921 3.441273 2.180369 7.473018 5.447616 6.742174 4.698692 6.705839 5.989248 6.537586 5.232987 2.508967 5.016335 7.910728 4.030735 0.000000 5.832613 6.304062 7.140683 5.014321 4.733891 3.446454 5.236730 5.001902 3.918452 2.176036 5.496079 4.522334 3.439898 1.095967 2.180227 5.502603 4.540031 5.045296 5.578304 5.925987 4.781884 6.285406 5.387887 5.014951 2.514126 6.195135 4.598544 4.347894 0.000000 6.645433 6.492435 8.200627 6.180715 5.464051 3.937025 6.176268 5.928191 3.443864 3.443927 6.808021 4.954204 2.181130 2.183062 1.096017 6.809586 4.976609 5.965041 5.913715 7.177956 6.114170 7.256959 5.987650 4.350037 4.353563 7.681710 4.548554 2.513940 2.513487 0.000000 4.993939 6.189702 5.080527 5.703206 6.844233 6.617549 7.890371 3.405622 7.431926 6.013592 2.174522 3.941868 7.696568 6.333632 7.191946 1.094956 3.449900 2.182605 7.430670 6.187099 7.603842 8.329977 8.761983 8.073725 5.585106 2.536395 5.035855 8.510164 6.199611 7.688882 0.000000 5.006576 5.101092 6.194755 5.798592 6.045774 5.077835 7.411541 3.403062 5.034050 4.762230 3.939749 2.172637 4.693822 4.399453 4.366358 3.450219 1.094745 2.182622 6.340273 6.744514 7.455096 8.190952 7.829868 5.639204 5.194290 5.033638 2.531286 5.102391 4.610785 4.561428 4.354354 0.000000 5.750596 6.441246 6.432061 6.511814 7.224373 6.504324 8.439902 3.866323 6.912315 5.850019 3.441733 3.442528 6.741116 5.643863 6.124610 2.177031 2.176988 1.095496 7.732411 7.289216 8.238435 9.117502 9.082541 7.619209 5.819859 4.363510 4.362444 7.351336 5.465531 6.324332 2.509589 2.510628 0.000000 0.4682103 0.3597104 0.2497655 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= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 51143 LenC2= 9323 LenP2D= 30052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 9.78D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 33 MxSgA2= 33. 1 Closed 1 0 1 -1143.84341199845 -1143.84658456328 -0.003172564835 -1144.24991063772 -0.403326074442 -1144.32942612137 -0.079515483642 -1144.43523656774 -0.105810446374 -1144.44210874521 -0.006872177468 -1144.44329908888 -0.001190343669 -1144.44366864359 -0.000369554718 -1144.44368863800 -0.000019994411 -1144.44374847314 -0.000059835139 -1144.44374858402 -0.000000110872 -1144.44374906299 -0.000000478972 -1144.44374927137 -0.000000208378 -1144.44374931449 -0.000000043123 -1144.44374931841 -0.000000003916 -1144.44374931845 -0.000000000048 -1144.44374931854 -0.000000000089 -1144.44374931853 0.000000000011 -1144.44374932 18 1.141732834411e+03 -5.718395904742e+03 1.914954882626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.42867373e+00 7.06912135e-01 -1.78925621e-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 16 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 0.117386658 0.023305247 -0.018146094 -0.058718961 -0.048793588 0.159433614 -0.109353917 0.010587190 -0.141792160 0.025657900 -0.031647477 -0.010603671 -0.015851627 -0.016149692 -0.001152357 -0.001158727 -0.001720082 -0.000514171 0.000250110 -0.002815022 0.000543166 0.012346013 0.024999536 0.006761753 0.004469345 -0.000607547 0.006545823 0.005353852 0.000626692 -0.009464385 -0.001398322 0.004237383 -0.017261670 0.003007183 -0.000572139 0.016344103 0.006756550 0.002061658 0.008608328 0.002324066 0.002008411 -0.009319125 0.010318337 0.008706006 -0.002353671 0.001097760 0.006123955 -0.007562771 0.003948284 0.003724087 0.008270744 0.005712338 0.010100390 0.002071765 -0.005060616 0.000916274 0.005166766 -0.007062685 0.002425606 0.004256450 0.003055039 -0.000299612 -0.006083816 -0.005077321 -0.001344706 0.001677410 0.005433430 -0.000284725 0.003068160 -0.003140964 -0.002869754 0.006210364 -0.006198245 -0.002071352 -0.003095637 -0.005650056 -0.004134829 -0.003807576 -0.004358899 -0.005351702 0.003676755 0.003996099 0.002258242 0.005049170 0.001253562 0.002161341 -0.006338524 0.005074997 0.004385807 -0.001181808 0.000124431 0.003353058 -0.005177685 0.002259969 0.000976151 0.005511398 0.003204415 0.005705192 0.000659351 0.159433614 0.029032825 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1144.52429503687 -1144.52430576260 -0.000010725727 -1144.52430337028 0.000002392313 -1144.52430592773 -0.000002557440 -1144.52430599887 -0.000000071148 -1144.52430600555 -0.000000006678 -1144.52430600935 -0.000000003799 -1144.52430600950 -0.000000000156 -1144.52430600951 -0.000000000001 -1144.52430600954 -0.000000000035 -1144.52430601 10 1.139681808761e+03 -5.569572182533e+03 1.842335577338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V 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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 0.74106 1.22733 0.97831 1.00449 1.14547 0.59532 1.79652 1.79794 1.79591 0.20858 0.20973 0.20886 0.69915 0.70431 0.68953 0.36235 0.53712 0.36894 1.13286 0.85891 0.97879 1.01916 1.17626 1.22812 0.85647 0.47726 0.49709 0.30261 1.13287 0.85890 0.97943 1.01455 0.85349 1.23756 1.17028 0.30394 0.51005 0.48388 1.15985 0.83038 0.86229 0.90819 0.91922 0.99018 0.98671 0.19479 0.30613 0.38271 1.17436 0.81404 0.72939 0.64245 0.80697 0.85979 0.92548 0.05805 0.07325 0.19976 1.17440 0.81396 0.75692 0.38227 0.84821 0.82696 0.90909 -0.02594 0.03747 -0.25342 1.17425 0.81429 0.72560 0.70472 0.92566 0.87248 0.90755 0.22704 0.15726 0.19805 1.17447 0.81389 0.75517 0.56205 0.89245 0.77903 0.89583 0.08609 -0.02026 0.07107 1.17440 0.81404 0.75171 0.56611 0.86402 0.83041 0.91664 0.13582 0.22455 0.17119 1.17438 0.81402 0.75247 0.55523 0.86789 0.82484 0.92081 0.10709 0.14164 0.20418 1.17439 0.81407 0.75659 0.54540 0.87141 0.89997 0.84102 0.19880 0.03166 0.12150 1.17440 0.81403 0.75899 0.53784 0.83827 0.90494 0.86777 0.10620 0.01783 0.19711 1.17442 0.81415 0.75509 0.52523 0.86204 0.82197 0.91961 0.11724 0.12530 0.11187 1.17442 0.81414 0.75499 0.52827 0.85985 0.83092 0.91354 0.08077 0.18257 0.08858 1.17443 0.81417 0.75524 0.53691 0.87218 0.83154 0.89692 0.17630 0.19324 -0.00506 1.17442 0.81416 0.75785 0.52275 0.84999 0.89228 0.85915 0.11510 0.03533 0.18438 1.17442 0.81415 0.75802 0.52597 0.85959 0.89174 0.85069 0.18895 0.02844 0.12067 1.17444 0.81416 0.75943 0.52816 0.83765 0.92149 0.83701 0.09703 0.15613 0.09434 0.51038 0.20954 0.49065 0.19162 0.50879 0.25360 0.51000 0.27187 0.50763 0.25027 0.51473 0.24057 0.51338 0.22890 0.50686 0.20699 0.50628 0.20131 0.51582 0.25567 0.51609 0.25907 0.51587 0.25535 0.51409 0.24531 0.51405 0.24503 0.51463 0.24931 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 S 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 0.929076 -0.527535 -0.544940 -0.540444 -0.283535 0.530086 -0.706897 -0.009780 -0.448884 -0.362542 -0.254816 -0.217372 -0.226917 -0.228046 -0.245877 -0.205422 -0.212637 -0.219847 0.280077 0.317732 0.237609 0.218122 0.242101 0.244691 0.257720 0.286158 0.292411 0.228508 0.224834 0.228785 0.240600 0.240923 0.236057 0.00000 1.54868291e+00 6.75594688e-01 -9.75948152e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9364 1.7172 -2.4806 4.9595 -124.9775 -94.4428 -114.4491 -0.9446 10.9416 -0.3938 -13.6877 16.8470 -3.1593 -0.9446 10.9416 -0.3938 85.6021 33.3269 -66.3434 -1.0099 41.4630 -27.9938 23.3754 15.6170 -34.4506 1.9644 -3037.3370 -2433.0271 -777.2237 243.7109 7.6094 252.8140 35.0738 -17.0767 78.9664 -935.0876 -562.3487 -564.8895 7.8486 31.7976 48.1658 0 -1144.524306 3.363E-9 3.782E-5 -10.1764933,12.5253369,-2.3488437,-0.7022753,8.134801,-0.2927733 C01 [X(C14H15N1O2S1)] 1.5486829 0.6755947 -0.9759482 @ 0.000175297 -0.000113007 0.000050150 0.000008414 -0.000002340 -0.000002386 -0.000167484 0.000005675 -0.000060022 -0.000046462 0.000046849 0.000039521 0.000005665 0.000001350 -0.000059347 -0.000022829 -0.000016078 0.000009392 -0.000018996 0.000011199 0.000063002 0.000059395 0.000146267 0.000003536 0.000004133 0.000014517 -0.000000679 -0.000017486 -0.000023439 0.000016893 -0.000019072 -0.000063659 0.000010589 -0.000043331 -0.000087622 -0.000018854 -0.000000266 0.000004112 -0.000012537 0.000003976 0.000009467 -0.000004694 -0.000013712 0.000000551 -0.000015658 0.000005970 0.000013980 0.000006053 -0.000003005 0.000023943 -0.000011659 -0.000013583 -0.000017528 -0.000003123 0.000014670 0.000001940 0.000001930 0.000047599 0.000003792 0.000023950 0.000010095 -0.000008648 -0.000006399 0.000013972 0.000003220 0.000002174 0.000001512 0.000002964 -0.000016873 0.000014724 0.000005444 -0.000007507 0.000006996 0.000009519 0.000004092 0.000005507 0.000001740 0.000012062 0.000008947 0.000030816 -0.000007091 -0.000000007 0.000006198 -0.000011313 -0.000003008 -0.000004475 0.000000113 -0.000005842 0.000000698 -0.000006557 -0.000001727 -0.000003346 0.000010008 -0.000007092 0.000002917 -0.000007635 -0.000002970 -0.000007017 -0.000001130 246.2202999999999 AuxInfo=1/0/N:7,15,18,13,14,16,17,9,10,11,12,5,6,8,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.1,17.1/rA:33SO1O1NCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s1;s6;s6;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s5;s4;s7;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000099969 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H15NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.2202999999999 0 1 AuxInfo=1/0/N:7,15,18,13,14,16,17,9,10,11,12,5,6,8,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.1,17.1/rA:33SO1O1NCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s1;s6;s6;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s5;s4;s7;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26922.inp" -scrdir="/scratch/" chk=000099969-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 000099969 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 32 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 31.9720718 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 0 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 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| 0.000202 0.000061 0.087644 0.029795 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.241781e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1443.0305329792 218 504 218 69 69 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 33 33 33 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 0 246.2202999999999 AuxInfo=1/0/N:7,15,18,13,14,16,17,9,10,11,12,5,6,8,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.1,17.1/rA:33SO1O1NCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s1;s6;s6;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s5;s4;s7;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.633171 0.000000 1.631005 2.854032 0.000000 1.890863 2.881223 2.771947 0.000000 2.838704 3.047277 4.018857 1.499028 0.000000 3.451490 3.500717 4.913195 2.488948 1.527775 0.000000 4.154182 4.487166 5.009094 2.443439 1.550853 2.547776 0.000000 1.884811 2.848511 2.852879 2.981689 3.878255 3.787725 5.233130 0.000000 4.187918 3.678954 5.762494 3.674992 2.551737 1.415682 3.543276 4.462805 0.000000 4.042084 4.491861 5.391132 2.980838 2.559505 1.417542 3.218366 3.825409 2.443369 0.000000 2.819637 4.086460 3.101088 3.702012 4.870564 4.865454 6.030572 1.403674 5.710485 4.610704 0.000000 2.834228 3.114764 4.096814 3.788463 4.228868 3.665666 5.676917 1.403013 3.949547 3.688334 2.481548 0.000000 5.253333 4.768706 6.868171 4.845254 3.855401 2.457289 4.731957 5.085988 1.414394 2.825018 6.264437 4.250336 0.000000 5.134276 5.418273 6.555897 4.338216 3.857362 2.455186 4.490817 4.533154 2.822510 1.411394 5.277008 4.005828 2.446367 0.000000 5.662312 5.541253 7.219759 5.116147 4.368128 2.841009 5.121045 5.121476 2.449830 2.450573 6.075431 4.281007 1.413927 1.415719 0.000000 4.135873 5.218873 4.490546 4.931101 5.969255 5.674488 7.122351 2.407748 6.408843 5.170383 1.413922 2.846942 6.682486 5.501914 6.268841 0.000000 4.145098 4.505461 5.221041 4.995299 5.462950 4.696439 6.828120 2.406245 4.921190 4.375675 2.845009 1.413967 4.865451 4.310265 4.570056 2.458279 0.000000 4.655170 5.385068 5.377774 5.465314 6.215009 5.598659 7.467762 2.770827 6.070175 5.062785 2.451869 2.452711 6.071045 5.060580 5.592357 1.415413 1.414898 0.000000 2.887600 2.545028 4.056605 2.159694 1.110234 2.155573 2.176620 4.213920 2.608985 3.449801 5.348438 4.480082 4.020229 4.608208 4.838882 6.503241 5.816636 6.696486 0.000000 2.332930 3.368477 2.597828 1.041662 2.120911 3.398710 2.554979 3.698801 4.556605 3.904610 4.214258 4.678794 5.796178 5.294909 6.105733 5.527943 5.886114 6.238262 2.576549 0.000000 4.543008 5.164656 5.317889 2.674964 2.199410 2.834952 1.103776 5.340514 4.028951 2.988586 5.941219 5.836133 5.024355 4.232291 5.109417 6.929921 6.840694 7.326649 3.101069 2.802549 0.000000 4.331684 4.694473 4.870937 2.729902 2.207637 3.511676 1.106300 5.685946 4.447632 4.239697 6.407371 6.307160 5.721413 5.558338 6.190879 7.613872 7.530315 8.105226 2.505747 2.406318 1.797539 0.000000 4.980909 5.029677 5.966693 3.409823 2.182164 2.760048 1.103467 6.008042 3.391968 3.526316 6.916242 6.249745 4.484199 4.584629 4.988506 7.943806 7.376209 8.142797 2.525738 3.610449 1.787864 1.790487 0.000000 4.276860 3.402060 5.793040 3.960776 2.747771 2.175729 3.733359 4.880676 1.096668 3.436287 6.211540 4.424883 2.180655 3.919054 3.443437 7.026334 5.526272 6.731721 2.341927 4.710246 4.463990 4.450061 3.490483 0.000000 4.005138 4.821119 5.104386 2.722735 2.752512 2.172220 3.165857 3.784949 3.432233 1.095852 4.278229 3.991738 3.920517 2.182523 3.446508 4.876862 4.629639 5.029073 3.803843 3.508769 2.639213 4.070232 3.720294 4.335169 0.000000 2.917260 4.394181 2.632310 3.682898 5.050647 5.338167 6.049275 2.174466 6.322148 5.138021 1.094603 3.461131 7.029963 5.982990 6.883993 2.200118 3.938943 3.456736 5.535098 3.927639 5.928228 6.257423 7.032061 6.761003 4.634737 0.000000 2.946345 2.664861 4.419733 3.829936 3.903331 3.240460 5.409441 2.176056 3.180897 3.590501 3.462775 1.094372 3.499822 3.873821 3.837796 3.940948 2.198567 3.456237 3.958687 4.758213 5.733113 6.071300 5.829755 3.520606 4.150112 4.347004 0.000000 6.016514 5.288071 7.642811 5.778966 4.728836 3.447641 5.598953 5.870553 2.178466 3.920917 7.103119 4.903172 1.095920 3.441274 2.180369 7.473018 5.447616 6.742174 4.698692 6.705839 5.989248 6.537585 5.232987 2.508967 5.016334 7.910728 4.030735 0.000000 5.832612 6.304062 7.140682 5.014320 4.733891 3.446454 5.236729 5.001902 3.918452 2.176035 5.496079 4.522334 3.439899 1.095966 2.180227 5.502603 4.540031 5.045296 5.578304 5.925987 4.781884 6.285406 5.387887 5.014951 2.514125 6.195135 4.598544 4.347894 0.000000 6.645433 6.492435 8.200626 6.180715 5.464050 3.937024 6.176267 5.928191 3.443864 3.443926 6.808021 4.954203 2.181130 2.183061 1.096017 6.809585 4.976609 5.965041 5.913715 7.177956 6.114170 7.256958 5.987650 4.350037 4.353562 7.681710 4.548554 2.513941 2.513487 0.000000 4.993939 6.189702 5.080527 5.703205 6.844233 6.617548 7.890371 3.405621 7.431925 6.013592 2.174521 3.941868 7.696568 6.333631 7.191945 1.094956 3.449899 2.182605 7.430670 6.187099 7.603842 8.329977 8.761983 8.073725 5.585106 2.536395 5.035855 8.510164 6.199611 7.688881 0.000000 5.006576 5.101092 6.194755 5.798592 6.045774 5.077835 7.411541 3.403063 5.034051 4.762230 3.939749 2.172636 4.693823 4.399453 4.366358 3.450219 1.094746 2.182622 6.340274 6.744515 7.455096 8.190952 7.829868 5.639204 5.194289 5.033639 2.531287 5.102391 4.610785 4.561427 4.354354 0.000000 5.750595 6.441245 6.432061 6.511813 7.224372 6.504324 8.439901 3.866323 6.912315 5.850018 3.441732 3.442527 6.741116 5.643863 6.124610 2.177030 2.176988 1.095496 7.732411 7.289215 8.238435 9.117501 9.082541 7.619210 5.819858 4.363510 4.362444 7.351336 5.465530 6.324332 2.509588 2.510628 0.000000 C14H15NO2S 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 0 246.2202999999999 AuxInfo=1/0/N:7,15,18,13,14,16,17,9,10,11,12,5,6,8,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.1,17.1/rA:33SO1O1NCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s1;s6;s6;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s5;s4;s7;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4682103 0.3597104 0.2497655 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= 10153 NPrTT= 51143 LenC2= 9323 LenP2D= 30052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 9.78D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 214 214 214 214 215 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1143.89656141396 -1143.49489050598 0.401670907985 -1143.87474373381 -0.379853227833 -1143.46522728020 0.409516453612 -1144.45340131448 -0.988174034283 -1144.35426060423 0.099140710254 -1144.50834213975 -0.154081535523 -1144.52300974353 -0.014667603779 -1144.52410656879 -0.001096825256 -1144.52429195414 -0.000185385356 -1144.52429600543 -0.000004051287 -1144.52433105843 -0.000035053001 -1144.52433109376 -0.000000035328 -1144.52433129719 -0.000000203432 -1144.52433159923 -0.000000302046 -1144.52433176738 -0.000000168142 -1144.52433177678 -0.000000009408 -1144.52433177814 -0.000000001354 -1144.52433177822 -0.000000000080 -1144.52433177820 0.000000000018 -1144.52433178 20 1.139681677158e+03 -5.569572222068e+03 1.842335680153e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185679. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 4.20D+02 6.46D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.73D+02 3.12D+00. 99 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 5.05D-01 1.52D-01. 99 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 2.86D-04 1.38D-03. 77 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 4.70D-08 2.29D-05. 8 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 3.67D-12 2.00D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 9.47D-16 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 484 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.686 -4.921 210.051 27.375 6.520 149.111 308.354 20.024 422.669 97.747 21.759 364.175 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2493.800S 2017-06-27T17:55:21.000+02:00 -88.29646 -18.76481 -18.76260 -14.03451 -9.96139 -9.95432 -9.93580 -9.93462 -9.93154 -9.93102 -9.93042 -9.91804 -9.91159 -9.91128 -9.91053 -9.90959 -9.90696 -9.90527 -7.88774 -5.90758 -5.90589 -5.90487 -0.97236 -0.87822 -0.83846 -0.80626 -0.77903 -0.71985 -0.70488 -0.70220 -0.67813 -0.66393 -0.62818 -0.58212 -0.57285 -0.55263 -0.54886 -0.52248 -0.49505 -0.46592 -0.45838 -0.44852 -0.43325 -0.43060 -0.41873 -0.41207 -0.40136 -0.39837 -0.39008 -0.38600 -0.37589 -0.36323 -0.35486 -0.34969 -0.34320 -0.33404 -0.32934 -0.32215 -0.30466 -0.30188 -0.26036 -0.25766 -0.25132 -0.24691 -0.24049 -0.23746 -0.23049 -0.22940 -0.21845 -0.08756 -0.07728 -0.06100 -0.04532 -0.04125 -0.01767 -0.00039 0.01033 0.06528 0.07959 0.08666 0.09428 0.09937 0.10266 0.11543 0.11726 0.12390 0.12652 0.13167 0.14076 0.14262 0.14557 0.15044 0.15800 0.16369 0.17349 0.18448 0.19491 0.20234 0.20571 0.21478 0.23238 0.24074 0.24617 0.25183 0.25728 0.25918 0.27188 0.28593 0.28850 0.30315 0.30857 0.31843 0.32077 0.33200 0.34032 0.34340 0.34841 0.35249 0.35758 0.35998 0.36773 0.37292 0.37500 0.38102 0.39095 0.39399 0.40045 0.41434 0.42456 0.42722 0.43714 0.44959 0.45963 0.46358 0.47119 0.47815 0.49103 0.50340 0.51259 0.51794 0.55332 0.56398 0.57347 0.58061 0.59151 0.60312 0.60616 0.61168 0.61539 0.62812 0.63479 0.65636 0.66421 0.67603 0.69856 0.70202 0.71514 0.74165 0.76705 0.77172 0.80035 0.81130 0.84347 0.85530 0.88469 0.89421 0.90420 0.91066 0.92163 0.93233 0.94305 0.95746 0.97633 0.99352 1.02020 1.03258 1.05812 1.06750 1.08051 1.08695 1.09832 1.10755 1.13661 1.15683 1.18060 1.21200 1.21862 1.26731 1.27543 1.31182 1.35578 1.37564 1.43091 1.47740 1.51107 1.60011 5.06990 5.08581 5.17082 7.40565 22.26271 22.31158 22.50509 22.52360 22.53283 22.55643 22.59188 22.61552 22.63460 22.64804 22.66635 22.68641 22.75433 22.77506 31.45280 41.42876 41.45454 191.64892 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 S 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 0.928877 -0.527510 -0.544914 -0.540450 -0.283404 0.530041 -0.706947 -0.009729 -0.448849 -0.362360 -0.254892 -0.217371 -0.226955 -0.228075 -0.245937 -0.205333 -0.212552 -0.219878 0.280025 0.317748 0.237608 0.218139 0.242098 0.244647 0.257659 0.286201 0.292412 0.228514 0.224863 0.228817 0.240553 0.240880 0.236075 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 S O O N C C C C C C C C C C C C C C 0.928877 -0.527510 -0.544914 -0.222702 -0.003379 0.530041 -0.009103 -0.009729 -0.204201 -0.104702 0.031309 0.075041 0.001559 -0.003213 -0.017120 0.035221 0.028328 0.016197 0.00000 6.31800508e-01 1.54130577e+00 -1.01627122e+00 1.74685665e+02 -4.92082825e+00 2.10050544e+02 2.73753583e+01 6.52023578e+00 1.49111397e+02 0.0019 0.0019 0.0025 3.5086 9.6705 10.5386 22.8321 34.1415 41.0951 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6021 33.9915 41.0023 53.8986 76.0674 128.3681 143.3387 160.0542 183.6663 213.7439 219.6252 230.2014 247.8007 278.6025 322.0973 339.8757 386.2472 402.9896 404.6376 428.8723 451.5635 496.4205 517.6557 550.1509 598.9742 602.7064 616.6008 657.3159 689.8821 707.0571 754.7027 761.2893 773.3744 799.5385 832.3857 849.1904 856.7187 910.7108 927.0381 935.2842 936.1716 978.2768 980.0048 983.9607 988.2479 994.5231 999.1335 1003.9654 1009.3666 1025.8141 1051.5193 1065.9447 1079.5902 1082.8822 1110.5139 1171.6672 1173.0018 1179.9562 1186.0997 1215.7019 1258.1250 1299.6499 1306.5503 1322.4846 1365.9824 1384.6024 1385.6858 1395.9277 1437.9991 1446.4359 1454.0109 1466.0910 1470.9614 1486.2491 1578.8827 1595.8723 1604.9991 1614.3371 2968.1463 2983.4777 3081.2876 3099.7403 3120.5446 3126.5602 3136.9145 3138.3005 3148.8377 3149.2665 3158.6844 3162.9460 3167.9225 3176.0080 3328.9870 4.9512 5.1594 3.9225 4.1533 5.6312 5.3471 3.8977 6.5672 4.0036 3.8456 3.4536 1.4530 8.5453 3.2351 4.2985 6.8081 7.4441 2.8335 2.8238 4.5238 6.9897 3.6782 3.4154 3.1536 3.9851 6.4539 6.2865 6.5816 2.3539 1.7136 3.2247 1.4655 1.8301 13.4042 1.9992 1.2486 1.2503 2.0478 1.4483 2.8618 1.7520 5.2799 1.4178 1.4406 3.6212 1.9357 1.6653 1.3533 3.9665 2.1647 2.1460 2.0748 1.5796 1.8636 1.9645 1.0545 1.0553 1.1220 1.1111 2.2392 1.1856 1.2378 1.2908 1.3238 1.8349 8.4221 1.5068 2.1122 2.2672 2.0408 2.0249 1.0474 1.1431 2.0335 5.8408 6.0390 6.9686 6.0624 1.0831 1.0360 1.0993 1.1004 1.0849 1.0877 1.0859 1.0920 1.0961 1.0888 1.0928 1.1015 1.0967 1.1012 1.0743 0.0015 0.0035 0.0039 0.0071 0.0192 0.0519 0.0472 0.0991 0.0796 0.1035 0.0981 0.0454 0.3092 0.1479 0.2627 0.4634 0.6543 0.2711 0.2724 0.4902 0.8397 0.5341 0.5392 0.5624 0.8424 1.3813 1.4082 1.6754 0.6601 0.5047 1.0822 0.5004 0.6449 5.0486 0.8161 0.5305 0.5407 1.0007 0.7333 1.4750 0.9047 2.9771 0.8023 0.8218 2.0837 1.1280 0.9794 0.8037 2.3810 1.3421 1.3980 1.3890 1.0847 1.2876 1.4274 0.8529 0.8555 0.9204 0.9210 1.9499 1.1057 1.2318 1.2982 1.3641 2.0172 9.5131 1.7046 2.4250 2.7623 2.5156 2.5223 1.3264 1.4573 2.6465 8.5787 9.0617 10.5765 9.3086 5.6221 5.4331 6.1492 6.2294 6.2244 6.2645 6.2955 6.3365 6.4034 6.3623 6.4242 6.4924 6.4849 6.5448 7.0142 0.8482 0.8838 0.2980 0.5734 1.4459 4.0161 2.8066 0.6410 4.0028 1.5393 2.3134 0.3708 7.8658 1.1665 4.9162 0.9480 19.3459 0.1970 0.1056 32.1168 61.3013 32.2601 72.3418 6.5945 11.0832 0.1695 1.1237 3.3543 40.0974 64.0983 5.7125 87.9150 45.9179 69.4636 66.2733 2.2406 0.3465 25.6273 3.5510 35.4737 17.8420 1.5248 0.2164 0.1317 3.1955 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