Gaussian 09 GINC-KIMIK2080 CBGUSER 000016115 EM64L-G09RevD.01 21-Apr-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 275.6256999999998 0 1 AuxInfo=1/0/N:14,15,18,19,8,9,16,17,10,11,20,6,13,7,12,1,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:35ClOO1NNC3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;s2;s6;s6;s7s8;s7s9;s3s4s5;s2;s5;s5;s13;s13;s16;s17;s1s18s19;s8;s9;s4;s10;s11;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32619.inp" -scrdir="/scratch/" chk=000016115.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 000016115 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 7 13 12 6 12 23 12 14 15 8 9 10 11 10 21 11 22 24 25 16 17 26 27 28 29 30 31 18 32 19 33 20 34 20 35 1.7208 1.3609 1.3848 1.2329 1.417 1.3971 1.0141 1.4144 1.4574 1.4614 1.384 1.3841 1.395 1.395 1.3949 1.0863 1.3949 1.0787 1.0865 1.087 1.3831 1.3832 1.0938 1.0938 1.0927 1.0941 1.0941 1.0942 1.3948 1.0861 1.3949 1.0858 1.395 1.087 1.3949 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 12 12 12 14 4 4 8 2 2 10 6 6 10 6 6 11 7 7 8 7 7 9 3 3 4 2 2 16 5 5 5 26 26 27 5 5 5 29 29 30 13 13 18 13 13 19 16 16 20 17 17 20 1 1 18 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 12 23 23 14 15 15 8 9 9 10 11 11 10 21 21 11 22 22 8 24 24 9 25 25 4 5 5 16 17 17 26 27 28 27 28 28 29 30 31 30 31 31 18 32 32 19 33 33 20 34 34 20 35 35 18 19 19 117.7017 127.6074 113.7225 118.6701 122.1161 122.1222 115.7618 119.2358 119.1942 121.5699 120.0037 120.0039 119.9924 119.214 121.3762 119.4097 119.2202 125.8633 114.9147 120.0059 120.3242 119.6699 119.9976 121.5095 118.4759 124.2858 121.8164 113.888 119.1445 119.1508 121.7047 108.8094 108.804 111.2444 109.8609 109.0566 109.0536 109.4645 109.2923 110.4426 110.044 108.7345 108.8512 119.1473 122.2575 118.5789 119.1496 120.9156 119.9348 120.0048 119.2009 120.7935 119.9989 119.189 120.8121 120.001 120.0044 119.9946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 12 12 23 23 6 6 23 23 14 14 15 15 12 12 12 15 15 15 12 12 12 14 14 14 4 4 9 9 4 4 8 8 2 2 11 11 2 2 10 10 6 6 21 21 6 6 22 22 2 2 17 17 2 2 16 16 13 13 32 32 13 13 33 33 16 16 34 34 17 17 35 35 2 2 2 2 4 4 4 4 4 4 4 4 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 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 13 13 6 6 6 6 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 10 11 16 17 8 9 8 9 3 5 3 5 3 4 3 4 26 27 28 26 27 28 29 30 31 29 30 31 10 21 10 21 11 22 11 22 8 24 8 24 9 25 9 25 7 24 7 24 7 25 7 25 18 32 18 32 19 33 19 33 20 34 20 34 20 35 20 35 1 19 1 19 1 18 1 18 -135.0042 45.0974 44.9994 -134.9906 179.9997 0.0695 -0.027 -179.9573 -1.1241 179.9957 178.9038 0.0237 -0.0097 178.9014 -180.0 -1.0889 -120.3856 119.9368 -0.2207 59.6053 -60.0723 179.7702 -58.5714 62.0164 -178.2598 121.4377 -117.9745 1.7493 -179.9242 0.0499 0.0043 179.9784 179.9323 -0.5777 0.0037 179.4938 -179.888 0.1065 0.0105 -179.995 179.8961 1.4216 -0.0024 -178.4768 -0.0114 179.9941 -179.986 0.0194 -0.0047 178.5157 -179.549 -1.0287 -179.9821 1.5054 0.0075 -178.505 179.9928 0.0225 0.0032 -179.9671 -0.0155 -179.6959 178.5521 -1.1283 -0.0059 -179.9884 179.9647 -0.0178 -179.9987 0.0128 -0.3235 179.688 -179.9905 -0.002 -0.0083 179.9802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 210 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 35 35 35 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= 11935 NPrTT= 60495 LenC2= 9658 LenP2D= 30757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.47D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00862 0.00944 0.01037 0.01317 0.01507 0.01602 0.01682 0.01897 0.02030 0.02152 0.02156 0.02156 0.02156 0.02158 0.02168 0.02175 0.02187 0.02198 0.02205 0.02229 0.02234 0.02242 0.02255 0.02271 0.02327 0.02793 0.05309 0.07054 0.07432 0.07533 0.07731 0.14130 0.15360 0.15965 0.16000 0.16000 0.16000 0.16000 0.16003 0.16006 0.16025 0.16041 0.16044 0.16091 0.16171 0.16469 0.20641 0.21892 0.22007 0.22998 0.23213 0.23401 0.23958 0.24027 0.24296 0.24857 0.25026 0.25239 0.25770 0.28784 0.30606 0.31461 0.34343 0.34346 0.34364 0.34380 0.34507 0.34594 0.35155 0.35165 0.35187 0.35232 0.35276 0.35317 0.35497 0.35894 0.37047 0.37396 0.38816 0.41874 0.42478 0.42596 0.42950 0.43594 0.45329 0.45525 0.46369 0.46556 0.46624 0.47438 0.47706 0.47875 0.48242 0.49836 0.50080 0.54178 0.59765 0.88501 RFO step: Lambda=-6.59043858D-08. 1 2 0.00084986 0.00000055 0.00000023 0.00000005 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.45113 2.69190 2.66911 2.40313 2.68632 2.66029 1.92831 2.64846 2.78151 2.77761 2.68870 2.68800 2.66396 2.66862 2.66053 2.07460 2.66357 2.06191 2.06695 2.06920 2.67518 2.67289 2.09188 2.09190 2.07943 2.09748 2.09685 2.08106 2.66989 2.06667 2.66512 2.06668 2.66013 2.06694 2.66340 2.06666 2.10526 2.22506 2.00164 2.05646 2.06362 2.15564 2.06391 2.04524 2.15908 2.07885 2.03922 2.13815 2.10168 2.10954 2.09338 2.08027 2.09197 2.07770 2.11345 2.08441 2.08322 2.11553 2.09983 2.09644 2.08685 2.15086 2.13617 1.99616 2.15960 2.01557 2.10643 1.93728 1.93681 1.88494 1.90038 1.90175 1.90209 1.96171 1.95914 1.89961 1.90380 1.86801 1.86692 2.08493 2.10643 2.09179 2.09205 2.07857 2.11256 2.08250 2.09802 2.10265 2.07723 2.10286 2.10309 2.08050 2.07948 2.12320 -2.36102 0.87793 0.40501 -2.79697 -3.13776 -0.00177 -0.00323 3.13276 0.00146 -3.14007 -3.13288 0.00878 0.01220 -3.12947 -3.13493 0.00659 -2.08416 2.08329 -0.00050 1.06268 -1.05306 -3.13685 -1.09967 1.05422 3.11741 2.03638 -2.09291 -0.02972 -3.13761 0.00174 0.00932 -3.13451 -3.13857 -0.00793 -0.00268 3.12796 -3.05446 0.08024 -0.00807 3.12663 3.05557 -0.07383 0.01473 -3.11467 -0.00397 -3.13854 3.13984 0.00527 -0.00921 3.12025 -3.13962 -0.01016 3.08406 -0.04889 0.00586 -3.12709 -3.08700 0.05227 -0.00380 3.13546 -0.00260 -3.13874 3.13042 -0.00572 -0.00149 -3.13971 -3.14071 0.00426 3.13934 -0.00273 -0.00772 3.13339 -3.13728 0.00479 0.00094 -3.14017 0.00002 0.00007 0.00002 -0.00005 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00005 -0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00004 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00004 0.00015 0.00017 0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00005 -0.00004 0.00003 -0.00005 -0.00002 0.00002 0.00000 -0.00007 -0.00001 -0.00002 -0.00001 0.00002 -0.00013 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00008 -0.00001 0.00008 -0.00002 0.00004 -0.00002 -0.00009 -0.00002 -0.00023 0.00004 -0.00003 -0.00001 0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00005 -0.00009 0.00004 0.00001 -0.00002 0.00002 -0.00001 -0.00006 0.00007 -0.00004 0.00007 -0.00003 0.00000 -0.00008 0.00008 -0.00006 -0.00004 0.00010 -0.00019 0.00011 0.00007 -0.00005 -0.00003 0.00003 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00005 0.00000 -0.00003 -0.00002 -0.00002 -0.00011 0.00013 -0.00004 0.00008 -0.00004 -0.00005 0.00010 -0.00005 -0.00003 0.00000 0.00003 -0.00008 0.00001 0.00007 -0.00020 -0.00032 0.00108 0.00101 -0.00039 -0.00043 -0.00031 -0.00035 0.00009 0.00017 0.00001 0.00008 0.00011 0.00003 -0.00008 -0.00015 -0.00025 -0.00021 -0.00023 -0.00008 -0.00003 -0.00006 0.00002 0.00002 0.00002 -0.00016 -0.00016 -0.00016 -0.00008 -0.00008 -0.00005 -0.00005 0.00006 0.00012 0.00002 0.00008 -0.00011 -0.00007 0.00000 0.00004 0.00010 0.00004 -0.00002 -0.00009 0.00004 -0.00001 0.00004 -0.00001 0.00001 0.00008 -0.00005 0.00002 -0.00014 -0.00023 -0.00006 -0.00016 0.00013 0.00016 0.00005 0.00008 0.00001 0.00001 0.00010 0.00010 0.00002 0.00003 -0.00001 0.00000 0.00006 0.00006 0.00006 0.00006 -0.00008 -0.00008 -0.00009 -0.00009 0.00009 0.00011 0.00001 -0.00005 0.00004 -0.00001 0.00001 -0.00006 -0.00002 0.00007 -0.00008 -0.00004 -0.00007 0.00001 0.00004 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00004 -0.00002 -0.00005 0.00001 -0.00005 0.00004 -0.00009 0.00006 0.00002 0.00003 -0.00013 0.00009 -0.00003 -0.00007 0.00008 -0.00004 0.00006 -0.00001 -0.00004 0.00012 -0.00008 -0.00004 0.00001 0.00003 -0.00006 0.00008 -0.00002 0.00014 -0.00012 -0.00002 0.00012 -0.00015 0.00003 -0.00007 0.00002 -0.00003 0.00007 0.00003 -0.00003 0.00005 -0.00007 0.00000 0.00000 0.00005 -0.00004 -0.00002 0.00009 -0.00006 0.00001 0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00005 -0.00003 0.00008 -0.00007 0.00001 0.00006 0.00028 0.00053 -0.00021 -0.00022 -0.00070 -0.00080 -0.00059 -0.00069 0.00048 0.00041 0.00038 0.00031 0.00080 0.00087 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2.66929 2.40310 2.68633 2.66028 1.92830 2.64840 2.78150 2.77763 2.68858 2.68799 2.66384 2.66861 2.66059 2.07458 2.66353 2.06189 2.06692 2.06918 2.67520 2.67274 2.09184 2.09189 2.07942 2.09748 2.09681 2.08105 2.66982 2.06665 2.66522 2.06666 2.66017 2.06691 2.66327 2.06663 2.10497 2.22511 2.00156 2.05649 2.06356 2.15571 2.06390 2.04529 2.15894 2.07894 2.03924 2.13799 2.10181 2.10950 2.09341 2.08027 2.09192 2.07776 2.11345 2.08434 2.08330 2.11553 2.09976 2.09645 2.08691 2.15094 2.13601 1.99624 2.15953 2.01553 2.10653 1.93716 1.93680 1.88494 1.90045 1.90181 1.90208 1.96177 1.95906 1.89966 1.90381 1.86804 1.86686 2.08489 2.10641 2.09186 2.09202 2.07867 2.11250 2.08243 2.09816 2.10259 2.07715 2.10283 2.10320 2.08034 2.07951 2.12334 -2.36094 0.87813 0.40589 -2.79618 -3.13885 -0.00299 -0.00413 3.13172 0.00203 -3.13949 -3.13249 0.00917 0.01310 -3.12856 -3.13484 0.00668 -2.08513 2.08231 -0.00147 1.06247 -1.05328 -3.13706 -1.10034 1.05354 3.11664 2.03491 -2.09440 -0.03130 -3.13789 0.00147 0.00917 -3.13466 -3.13836 -0.00761 -0.00261 3.12814 -3.05429 0.08044 -0.00804 3.12669 3.05533 -0.07404 0.01462 -3.11475 -0.00387 -3.13848 3.13994 0.00534 -0.00916 3.12028 -3.13968 -0.01024 3.08398 -0.04909 0.00587 -3.12720 -3.08687 0.05241 -0.00376 3.13552 -0.00263 -3.13873 3.13051 -0.00559 -0.00157 -3.13969 -3.14079 0.00427 3.13927 -0.00274 -0.00782 3.13335 -3.13716 0.00485 0.00096 -3.14022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000013 0.002848 0.000850 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.403834e-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 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 7 13 12 6 12 23 12 14 15 8 9 10 11 10 21 11 22 24 25 16 17 26 27 28 29 30 31 18 32 19 33 20 34 20 35 1.8263 1.4245 1.4124 1.2717 1.4215 1.4078 1.0204 1.4015 1.4719 1.4698 1.4228 1.4224 1.4097 1.4122 1.4079 1.0978 1.4095 1.0911 1.0938 1.095 1.4156 1.4144 1.107 1.107 1.1004 1.1099 1.1096 1.1013 1.4128 1.0936 1.4103 1.0936 1.4077 1.0938 1.4094 1.0936 -DE/DX = 0.0|-DE/DX = 0.0001|-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 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 7 6 6 12 12 12 14 4 4 8 2 2 10 6 6 10 6 6 11 7 7 8 7 7 9 3 3 4 2 2 16 5 5 5 26 26 27 5 5 5 29 29 30 13 13 18 13 13 19 16 16 20 17 17 20 1 1 18 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 12 23 23 14 15 15 8 9 9 10 11 11 10 21 21 11 22 22 8 24 24 9 25 25 4 5 5 16 17 17 26 27 28 27 28 28 29 30 31 30 31 31 18 32 32 19 33 33 20 34 34 20 35 35 18 19 19 120.6222 127.4867 114.6856 117.8265 118.2366 123.5093 118.2534 117.1838 123.7064 119.1091 116.8388 122.5068 120.4174 120.8675 119.9418 119.1905 119.8613 119.0437 121.092 119.4279 119.3599 121.211 120.3111 120.1172 119.568 123.2349 122.3936 114.3714 123.736 115.4834 120.6894 110.9978 110.9708 107.9988 108.8835 108.9623 108.9818 112.3979 112.2505 108.8397 109.0798 107.029 106.9668 119.4576 120.6897 119.8508 119.8657 119.0936 121.0406 119.3187 120.2079 120.4727 119.0168 120.4849 120.4981 119.2038 119.1455 121.6507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 7 7 12 12 23 23 6 6 23 23 14 14 15 15 12 12 12 15 15 15 12 12 12 14 14 14 4 4 9 9 4 4 8 8 2 2 11 11 2 2 10 10 6 6 21 21 6 6 22 22 2 2 17 17 2 2 16 16 13 13 32 32 13 13 33 33 16 16 34 34 17 17 35 2 2 2 2 4 4 4 4 4 4 4 4 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 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 13 13 6 6 6 6 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 10 11 16 17 8 9 8 9 3 5 3 5 3 4 3 4 26 27 28 26 27 28 29 30 31 29 30 31 10 21 10 21 11 22 11 22 8 24 8 24 9 25 9 25 7 24 7 24 7 25 7 25 18 32 18 32 19 33 19 33 20 34 20 34 20 35 20 35 1 19 1 19 1 18 1 -135.2766 50.3015 23.2056 -160.2544 -179.7802 -0.1012 -0.1848 179.4942 0.0835 -179.9125 -179.5008 0.5033 0.6987 -179.3053 -179.6185 0.3775 -119.4135 119.3637 -0.0289 60.8868 -60.336 -179.7286 -63.0067 60.4024 178.6144 116.676 -119.9149 -1.7029 -179.7716 0.1 0.534 -179.5944 -179.8268 -0.4544 -0.1536 179.2188 -175.0079 4.5973 -0.4624 179.1427 175.0715 -4.2299 0.8438 -178.4577 -0.2277 -179.8254 179.8997 0.3021 -0.5279 178.7773 -179.8872 -0.5819 176.7035 -2.8013 0.3359 -179.169 -176.8718 2.9946 -0.2177 179.6487 -0.1492 -179.8368 179.3599 -0.3277 -0.0856 -179.8924 -179.9494 0.2438 179.8712 -0.1566 -0.4421 179.5302 -179.7531 0.2746 0.0537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 275.6256999999998 AuxInfo=1/0/N:14,15,18,19,8,9,16,17,10,11,20,6,13,7,12,1,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:35ClOO1NNC3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;s2;s6;s6;s7s8;s7s9;s3s4s5;s2;s5;s5;s13;s13;s16;s17;s1s18s19;s8;s9;s4;s10;s11;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.871680 0.000000 9.582895 6.432071 0.000000 9.774333 5.545935 2.326539 0.000000 11.501140 7.810616 2.315015 2.356482 0.000000 8.607695 4.128909 2.958306 1.417026 3.724435 0.000000 6.614852 1.360935 5.181922 4.185001 6.457756 2.767975 0.000000 8.695420 3.658582 4.326812 2.416433 4.751427 1.384010 2.416145 0.000000 7.606470 3.658527 2.776388 2.415969 4.340827 1.384068 2.416051 2.415962 0.000000 7.764758 2.386794 5.273713 3.690850 6.047331 2.396996 1.394976 1.394865 2.789681 0.000000 6.522289 2.386784 4.098690 3.690628 5.730400 2.397142 1.394961 2.789852 1.394888 2.416064 0.000000 10.171910 6.493298 1.232910 1.397144 1.414402 2.525134 5.157529 3.746144 2.946486 4.918758 4.340827 0.000000 4.486888 1.384792 6.860140 6.310615 8.461906 4.928434 2.349891 4.674189 4.202582 3.515614 2.858956 7.100023 0.000000 12.259318 8.996895 2.845352 3.728129 1.457435 5.017983 7.667882 6.144124 5.395345 7.393221 6.783776 2.513260 9.544065 0.000000 12.342058 8.257095 3.646467 2.757636 1.461411 4.150980 6.900678 4.817695 5.116194 6.204280 6.438882 2.516830 9.045128 2.472102 0.000000 3.999956 2.386700 6.710459 6.220980 8.268087 4.941684 2.845074 4.776016 4.260598 3.814701 3.145663 6.951165 1.383139 9.309322 8.859625 0.000000 3.999997 2.386798 7.766488 7.447060 9.531385 6.074138 3.494532 5.900089 5.198316 4.726677 3.814840 8.137322 1.383163 10.539179 10.202515 2.415997 0.000000 2.703274 3.658439 7.517524 7.320236 9.208020 6.121127 4.188842 6.090106 5.311709 5.197951 4.259641 7.897970 2.395383 10.130764 9.898401 1.394813 2.789709 0.000000 2.703293 3.658603 8.473778 8.387310 10.357498 7.067216 4.654567 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0.85364 0.88265 0.17077 0.05256 0.06915 1.17434 0.81401 0.75094 0.61757 0.85094 0.83043 0.92967 0.05900 0.07416 0.09238 0.51974 0.25290 0.50874 0.17148 0.50371 0.17954 0.51607 0.22699 0.51714 0.21650 0.51790 0.25607 0.51785 0.25588 0.50794 0.20891 0.51720 0.24693 0.51726 0.24704 0.51375 0.23849 0.51492 0.20971 0.51436 0.21836 0.51581 0.22981 0.51563 0.22900 -5.1199 2.3091 -2.2041 6.0335 -97.8517 -127.6515 -120.2521 -4.1361 14.2842 -1.1702 17.4001 -12.3997 -5.0004 -4.1361 14.2842 -1.1702 -372.5483 69.1021 14.2046 -52.9530 51.6877 1.5311 -10.5927 18.3328 -8.3640 5.4514 -10790.2561 -1554.8560 -478.1141 517.9295 439.8284 286.4304 -40.6026 56.0684 -1.4032 -2312.4837 -2012.1456 -333.4427 -2.5787 27.0024 81.2329 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 0 275.6256999999998 AuxInfo=1/0/N:14,15,18,19,8,9,16,17,10,11,20,6,13,7,12,1,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:35ClOO1NNC3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;s2;s6;s6;s7s8;s7s9;s3s4s5;s2;s5;s5;s13;s13;s16;s17;s1s18s19;s8;s9;s4;s10;s11;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.032861 0.000000 10.646469 6.645881 0.000000 10.550541 5.669313 2.358247 0.000000 12.478284 7.961455 2.343296 2.361001 0.000000 9.265167 4.251263 2.970552 1.421538 3.729813 0.000000 6.937716 1.424493 5.305559 4.250225 6.541263 2.830506 0.000000 9.150096 3.709085 4.373841 2.427575 4.763888 1.422797 2.433048 0.000000 8.290868 3.766065 2.880442 2.507642 4.449202 1.422426 2.447463 2.452900 0.000000 8.063713 2.414479 5.367450 3.731646 6.092132 2.462105 1.409706 1.407893 2.837327 0.000000 7.073565 2.487069 4.236188 3.777530 5.846087 2.450812 1.412174 2.816450 1.409500 2.448943 0.000000 11.139396 6.674761 1.271682 1.407764 1.401506 2.537386 5.264444 3.775181 3.068344 4.989346 4.474044 0.000000 4.624584 1.412430 7.257741 6.580930 8.787918 5.174173 2.464521 4.817070 4.446071 3.600384 3.077822 7.453754 0.000000 13.310010 9.130494 2.788136 3.718515 1.471913 4.992927 7.725805 6.145979 5.452866 7.424631 6.859959 2.466315 9.863680 0.000000 13.225259 8.397274 3.696434 2.794471 1.469848 4.195529 6.992128 4.854303 5.249328 6.258880 6.566357 2.529666 9.341520 2.524925 0.000000 4.114575 2.493974 7.008880 6.526308 8.599014 5.209995 2.964288 5.045125 4.412516 4.046443 3.219159 7.278726 1.415642 9.597327 9.222319 0.000000 4.110643 2.390539 8.493948 7.882936 10.089914 6.466271 3.690939 6.065689 5.695052 4.777912 4.290259 8.742035 1.414433 11.144546 10.655013 2.459385 0.000000 2.797399 3.762768 8.069454 7.798734 9.766279 6.529681 4.367032 6.433089 5.645846 5.451160 4.493756 8.448171 2.442821 10.675844 10.454101 1.412845 2.832397 0.000000 2.798007 3.695682 9.388878 8.964665 11.101441 7.570001 4.889833 7.260573 6.696869 6.013635 5.314906 9.737457 2.444655 12.085950 11.736883 2.839261 1.410322 2.459709 0.000000 1.826258 4.207099 9.181671 8.908383 10.937329 7.577219 5.139581 7.396912 6.656105 6.273045 5.377554 9.588192 2.798331 11.854778 11.627512 2.434220 2.429775 1.407680 1.409412 0.000000 10.055976 4.578822 4.894228 2.638826 4.752954 2.188339 3.424590 1.097831 3.450213 2.166806 3.914251 4.044885 5.728646 6.208635 4.506594 5.968224 6.942526 7.343751 8.154397 8.308662 0.000000 8.644153 4.663603 2.154491 2.750534 4.159656 2.172734 3.442444 3.437855 1.091115 3.928348 2.183034 2.769271 5.175358 4.911810 5.217652 5.007983 6.368297 6.096910 7.256898 7.120508 4.347333 0.000000 11.199833 6.115202 3.244587 1.020416 2.490709 2.067278 4.732872 2.520535 3.377584 3.926188 4.518061 2.089057 7.119213 3.959321 2.333952 7.117533 8.417560 8.423116 9.546451 9.529540 2.281609 3.749394 0.000000 8.224945 2.610033 6.410041 4.611629 6.946386 3.459286 2.166934 2.185057 3.930961 1.093781 3.434251 5.938740 3.809259 8.330037 6.939543 4.401441 4.820886 5.748091 6.074286 6.445520 2.510220 5.022006 4.624842 0.000000 6.430078 2.740071 4.667708 4.671237 6.553334 3.441379 2.178297 3.911270 2.169984 3.440113 1.094976 5.153578 2.904441 7.414938 7.417704 2.975684 3.941396 4.043068 4.800492 4.822345 5.009027 2.513372 5.492867 4.335192 0.000000 13.746697 9.800236 3.542995 4.364148 2.135330 5.655084 8.388286 6.753085 6.153645 8.047009 7.550275 3.202376 10.470317 1.106975 2.831662 10.086008 11.793409 11.110329 12.680704 12.351309 6.750660 5.628758 4.506523 8.923645 8.111298 0.000000 14.176480 9.775487 3.548989 4.357156 2.135001 5.648782 8.383235 6.741876 6.151176 8.037718 7.546463 3.201791 10.591288 1.106985 2.827289 10.431200 11.831289 11.550025 12.828658 12.681788 6.735249 5.627349 4.492758 8.911254 8.105187 1.801112 0.000000 12.755966 8.880782 2.260178 3.880635 2.092444 4.956456 7.515836 6.251157 5.122988 7.417828 6.493951 2.482145 9.510020 1.100385 3.430764 9.202726 10.753114 10.209566 11.626968 11.362045 6.501158 4.400115 4.375094 8.399853 6.905564 1.796628 1.796854 0.000000 13.363667 8.183094 4.100767 2.844460 2.153066 4.130542 6.820740 4.605081 5.281261 5.992372 6.521184 2.905223 9.250061 3.261060 1.109937 9.298448 10.504831 10.598909 11.670945 11.694149 4.152681 5.378607 2.217105 6.594754 7.421290 3.776095 3.305715 4.093374 0.000000 12.868150 8.167858 4.083557 2.813674 2.151004 4.095782 6.782330 4.570656 5.248610 5.955359 6.487256 2.886224 9.067993 3.279516 1.109605 8.867427 10.419481 10.077765 11.466531 11.294492 4.122760 5.353096 2.191159 6.560125 7.393472 3.343378 3.789070 4.107090 1.807861 0.000000 14.250206 9.496904 4.445179 3.873679 2.102050 5.284674 8.089735 5.949483 6.288679 7.355501 7.629576 3.412163 10.429137 2.535250 1.101251 10.277046 11.746632 11.484476 12.815817 12.678042 5.557453 6.169172 3.429498 8.016122 8.449210 2.570837 2.585079 3.605685 1.777819 1.776837 0.000000 4.972320 2.768631 6.204018 5.691727 7.702961 4.457533 2.698664 4.389503 3.748969 3.613233 2.796868 6.422074 2.186420 8.702427 8.313267 1.093632 3.452313 2.174930 3.932845 3.426121 5.294337 4.340080 6.277507 4.111708 2.783993 9.130903 9.578889 8.346396 8.465141 7.912568 9.348930 0.000000 4.983210 2.574436 8.877610 8.159152 10.398262 6.743952 3.953696 6.245723 6.057769 4.921527 4.671838 9.070786 2.168171 11.487588 10.906449 3.441522 1.093638 3.925824 2.185337 3.430939 7.065992 6.775423 8.642995 4.848911 4.402031 12.203019 12.095433 11.130562 10.647367 10.726631 12.002874 4.344760 0.000000 2.926857 4.664263 8.177035 8.047135 9.868662 6.882842 5.053522 6.896326 6.005643 6.062049 5.026360 8.595785 3.437335 10.702292 10.589953 2.178879 3.926137 1.093776 3.448273 2.177049 7.781629 6.347196 8.685385 6.417588 4.586058 11.041667 11.636028 10.214827 10.844315 10.165539 11.578393 2.507522 5.019585 0.000000 2.927570 4.568589 10.369837 9.964168 12.108005 8.560720 5.838491 8.221296 7.679314 6.939283 6.283355 10.737637 3.439597 13.085188 12.745303 3.932858 2.179439 3.448050 1.093629 2.178758 9.097846 8.223679 10.540690 6.929721 5.730849 13.708013 13.799958 12.609209 12.640427 12.498623 13.828224 5.026432 2.529070 4.347524 0.000000 0.8874649 0.0904666 0.0849375 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= 220 220 220 220 220 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 60495 LenC2= 9453 LenP2D= 30023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.10D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 217 217 217 217 217 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1299.04152256538 -1299.00402278812 0.037499777268 -1299.27021918923 -0.266196401112 -1299.31078866950 -0.040569480270 -1299.40963544763 -0.098846778130 -1299.41274014224 -0.003104694609 -1299.41335574670 -0.000615604459 -1299.41343860735 -0.000082860658 -1299.41345135831 -0.000012750955 -1299.41370593609 -0.000254577780 -1299.41370993090 -0.000003994808 -1299.41370893655 0.000000994341 -1299.41371021045 -0.000001273896 -1299.41371024143 -0.000000030981 -1299.41371024216 -0.000000000724 -1299.41371024227 -0.000000000113 -1299.41371024223 0.000000000039 -1299.41371024 17 1.295410716470e+03 -6.088314500366e+03 1.974440966713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.01430805e+00 9.08473856e-01 -8.67172435e-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 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.032000659 -0.033545924 -0.007615919 0.027669239 0.033428644 0.010804142 0.019664260 -0.037824684 0.026094517 -0.002665019 0.011913894 -0.006447491 0.008960058 0.004985475 0.000972985 -0.036733337 -0.022883451 0.002198976 -0.021940115 -0.007595900 -0.004203087 0.004992033 0.015601921 -0.005566137 0.031682686 -0.013151387 0.016310729 0.002947231 0.012973893 -0.005285816 -0.004323340 -0.004973018 0.004533711 -0.033754266 0.019821499 -0.021923635 -0.008837479 0.005578386 0.001877655 0.006276903 0.000578203 0.001549967 0.006923951 -0.003152926 0.003249820 0.001527474 -0.012677192 -0.018960641 0.010147573 0.004505776 0.012819597 -0.002909068 -0.005219094 -0.010612598 0.009558691 0.000723777 0.007954581 -0.019378728 0.020171290 0.005693961 -0.004894670 0.003754240 -0.003208265 -0.013259026 -0.003616551 -0.001360191 -0.004591608 0.001951562 -0.002223510 0.004273263 0.003924342 -0.001379253 0.005420783 -0.001747352 0.001245598 -0.005789248 -0.006664285 -0.004929455 -0.008417812 -0.001360210 0.005407454 0.005169373 -0.001412586 0.002050962 -0.003709770 0.011145963 0.001262090 -0.000955754 0.004956191 -0.011269953 -0.003307627 -0.000508991 -0.000496815 -0.005609358 0.002200057 -0.000716159 -0.001775054 0.003875911 0.003655180 0.001186622 -0.003760162 -0.003832900 0.004450480 -0.001997312 0.002349903 0.037824684 0.012580970 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1299.43960805554 -1299.43967945757 -0.000071402024 -1299.43967855441 0.000000903151 -1299.43967992075 -0.000001366331 -1299.43967996266 -0.000000041917 -1299.43967999202 -0.000000029353 -1299.43967999286 -0.000000000849 -1299.43967999292 -0.000000000060 -1299.43967999293 -0.000000000010 -1299.43967999292 0.000000000013 -1299.43967999 10 1.294036902762e+03 -6.005732541700e+03 1.933942177569e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22403 0.97451 1.01052 1.08669 0.92867 1.78932 1.79629 1.80199 0.22840 0.22807 0.22772 0.75181 0.83829 0.90995 0.71156 0.85147 0.96276 1.13227 0.85941 0.93902 0.90938 0.97080 1.18717 1.29157 0.17454 0.37818 0.46218 1.13249 0.85924 0.96815 0.86206 1.24738 1.07315 1.06935 0.42532 0.29957 0.38065 1.15907 0.83119 0.81553 0.75736 0.97253 1.00944 1.15254 0.17009 0.19964 0.43648 1.15912 0.83123 0.81283 0.68082 0.94698 0.98330 1.16058 0.09401 0.12549 0.36998 1.17439 0.81411 0.76461 0.31309 0.81029 0.92342 0.83660 -0.09899 -0.13725 0.11440 1.17442 0.81404 0.76937 0.33131 0.75099 0.93050 0.85902 -0.03717 -0.02553 0.10859 1.17433 0.81412 0.74586 0.55065 0.91740 0.88860 0.82291 0.16186 0.11083 0.24550 1.17435 0.81407 0.75047 0.56147 0.90236 0.92673 0.79578 0.01408 0.17426 0.20786 1.17436 0.81409 0.75056 0.54908 0.90989 0.91407 0.80093 0.05528 0.18802 0.21623 1.17435 0.81406 0.74896 0.54780 0.92516 0.89791 0.80441 0.08008 0.12656 0.23778 1.17447 0.81444 0.78954 0.12657 0.84871 0.84276 0.80602 0.05361 0.10304 0.13790 1.17447 0.81406 0.77616 0.30887 0.82586 0.83020 0.87292 -0.07357 0.06860 0.05959 1.17425 0.81440 0.73238 0.70420 0.89567 0.84916 0.94273 0.16839 0.14501 0.20466 1.17424 0.81443 0.73131 0.71492 0.92999 0.84913 0.91298 0.22735 0.13296 0.18292 1.17433 0.81414 0.75085 0.51807 0.93401 0.85795 0.83987 0.15016 0.12435 0.17305 1.17435 0.81411 0.75091 0.54685 0.89157 0.88087 0.85363 0.03710 0.20273 0.21645 1.17439 0.81410 0.75362 0.52471 0.88598 0.87607 0.85110 -0.06586 0.19477 0.18242 1.17439 0.81412 0.75490 0.51349 0.93478 0.84446 0.83492 0.14682 0.04418 0.11774 1.17448 0.81403 0.74812 0.64637 0.81004 0.84264 0.88554 -0.01354 0.08396 0.12702 0.51563 0.26767 0.50328 0.18162 0.49974 0.17885 0.51177 0.23231 0.51225 0.22403 0.51185 0.26304 0.51186 0.26296 0.50266 0.20712 0.51020 0.25327 0.51036 0.25404 0.51076 0.23903 0.51115 0.21659 0.51066 0.22824 0.51134 0.23424 0.51146 0.23237 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 Cl O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.065881 -0.304504 -0.317342 -0.503874 -0.164329 0.485325 0.324452 -0.432060 -0.321440 -0.372519 -0.357061 0.302947 0.342829 -0.630853 -0.670238 -0.336777 -0.368577 -0.191299 -0.179804 -0.118673 0.216704 0.315106 0.321416 0.255918 0.263727 0.225104 0.225178 0.290214 0.236530 0.235600 0.250215 0.272269 0.261101 0.254421 0.256174 0.00000 -2.49979933e+00 1.19885820e+00 -7.94128655e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3539 3.0472 -2.0185 7.3302 -100.7370 -125.2562 -124.4491 -4.1496 14.8644 -0.0663 16.0771 -8.4421 -7.6350 -4.1496 14.8644 -0.0663 -483.9610 70.5906 17.7965 -51.8822 92.0973 2.5149 -32.6697 16.4163 -5.7875 11.4803 -12707.6438 -1307.1348 -432.8515 576.8031 587.1937 202.8509 -59.9467 87.0093 -40.5785 -2580.8206 -2374.0219 -283.0695 14.6977 43.0055 64.2622 0 -1299.43968 3.254E-9 2.828E-5 11.9529401,-6.2765126,-5.6764275,-3.0851444,11.0513506,-0.0493006 C01 [X(C15H15Cl1N2O2)] -2.4997993 1.1988582 -0.7941287 @ 0.000013442 -0.000021758 -0.000008405 0.000055777 0.000059749 0.000016955 -0.000048904 0.000029711 -0.000029185 -0.000034917 -0.000019928 0.000026972 0.000030267 -0.000035674 -0.000028165 0.000088599 0.000060938 -0.000030688 -0.000113587 -0.000016963 -0.000031873 -0.000054270 -0.000042280 0.000002490 -0.000069015 0.000007853 0.000003546 0.000054460 -0.000000205 0.000024182 0.000043167 -0.000014290 0.000011515 0.000039442 -0.000024264 0.000015449 0.000041873 -0.000042296 0.000005994 -0.000013183 0.000003213 0.000012824 -0.000023500 0.000021448 -0.000005949 -0.000003129 0.000010584 0.000002562 -0.000059793 0.000010872 -0.000000568 -0.000007357 -0.000019856 -0.000017826 0.000046036 -0.000041344 -0.000023822 -0.000035585 0.000059251 0.000039427 0.000009921 -0.000003647 0.000000651 0.000019954 -0.000002670 -0.000004214 0.000006114 0.000011828 0.000015094 -0.000000751 -0.000004081 0.000004035 -0.000012591 -0.000002066 -0.000002177 0.000006110 0.000014256 -0.000001634 0.000006678 -0.000000639 0.000004306 0.000000453 0.000002377 -0.000005009 -0.000004244 0.000001175 0.000002460 0.000002649 0.000001224 0.000009138 0.000007812 -0.000000692 -0.000011477 0.000007936 -0.000003483 -0.000003246 0.000004033 -0.000006192 0.000003614 0.000006542 0.000004999 0.000000576 -0.000010438 0.000002849 0.000002446 275.6256999999998 AuxInfo=1/0/N:14,15,18,19,8,9,16,17,10,11,20,6,13,7,12,1,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:35ClOO1NNC3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;s2;s6;s6;s7s8;s7s9;s3s4s5;s2;s5;s5;s13;s13;s16;s17;s1s18s19;s8;s9;s4;s10;s11;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000016115 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H15ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.6256999999998 0 1 AuxInfo=1/0/N:14,15,18,19,8,9,16,17,10,11,20,6,13,7,12,1,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:35ClOO1NNC3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;s2;s6;s6;s7s8;s7s9;s3s4s5;s2;s5;s5;s13;s13;s16;s17;s1s18s19;s8;s9;s4;s10;s11;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-890.inp" -scrdir="/scratch/" chk=000016115-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 000016115 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000117 0.000036 0.081335 0.028730 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.208761e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1478.3137832117 238 552 238 76 76 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 35 35 35 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 0 275.6256999999998 AuxInfo=1/0/N:14,15,18,19,8,9,16,17,10,11,20,6,13,7,12,1,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:35ClOO1NNC3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;s2;s6;s6;s7s8;s7s9;s3s4s5;s2;s5;s5;s13;s13;s16;s17;s1s18s19;s8;s9;s4;s10;s11;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.032861 0.000000 10.646470 6.645881 0.000000 10.550541 5.669313 2.358246 0.000000 12.478283 7.961454 2.343295 2.361000 0.000000 9.265167 4.251263 2.970552 1.421539 3.729812 0.000000 6.937716 1.424493 5.305559 4.250225 6.541263 2.830505 0.000000 9.150096 3.709085 4.373840 2.427575 4.763887 1.422796 2.433048 0.000000 8.290868 3.766065 2.880441 2.507642 4.449202 1.422426 2.447463 2.452900 0.000000 8.063712 2.414479 5.367450 3.731647 6.092132 2.462105 1.409706 1.407894 2.837327 0.000000 7.073564 2.487069 4.236189 3.777531 5.846087 2.450813 1.412174 2.816450 1.409501 2.448943 0.000000 11.139396 6.674761 1.271681 1.407764 1.401505 2.537387 5.264444 3.775181 3.068345 4.989346 4.474045 0.000000 4.624584 1.412431 7.257741 6.580930 8.787918 5.174173 2.464522 4.817071 4.446071 3.600383 3.077822 7.453754 0.000000 13.310009 9.130493 2.788135 3.718515 1.471913 4.992927 7.725805 6.145978 5.452866 7.424631 6.859959 2.466315 9.863679 0.000000 13.225259 8.397274 3.696433 2.794471 1.469849 4.195529 6.992128 4.854303 5.249329 6.258880 6.566358 2.529667 9.341520 2.524925 0.000000 4.114575 2.493974 7.008880 6.526308 8.599013 5.209995 2.964289 5.045125 4.412516 4.046443 3.219158 7.278726 1.415642 9.597327 9.222319 0.000000 4.110643 2.390540 8.493948 7.882936 10.089913 6.466271 3.690939 6.065689 5.695052 4.777912 4.290259 8.742035 1.414433 11.144546 10.655013 2.459386 0.000000 2.797400 3.762769 8.069454 7.798734 9.766278 6.529681 4.367033 6.433088 5.645846 5.451160 4.493755 8.448171 2.442821 10.675844 10.454102 1.412845 2.832398 0.000000 2.798007 3.695682 9.388879 8.964666 11.101441 7.570001 4.889834 7.260574 6.696869 6.013635 5.314906 9.737457 2.444655 12.085951 11.736883 2.839261 1.410323 2.459710 0.000000 1.826258 4.207099 9.181672 8.908384 10.937329 7.577219 5.139582 7.396912 6.656105 6.273045 5.377554 9.588193 2.798331 11.854778 11.627513 2.434220 2.429775 1.407680 1.409412 0.000000 10.055976 4.578822 4.894228 2.638827 4.752954 2.188339 3.424590 1.097831 3.450214 2.166807 3.914251 4.044886 5.728646 6.208635 4.506594 5.968224 6.942526 7.343751 8.154398 8.308663 0.000000 8.644153 4.663602 2.154491 2.750534 4.159656 2.172734 3.442443 3.437854 1.091114 3.928348 2.183034 2.769271 5.175357 4.911810 5.217652 5.007982 6.368296 6.096910 7.256898 7.120508 4.347333 0.000000 11.199832 6.115202 3.244587 1.020415 2.490708 2.067278 4.732872 2.520535 3.377584 3.926188 4.518061 2.089057 7.119213 3.959320 2.333953 7.117533 8.417560 8.423116 9.546451 9.529541 2.281609 3.749394 0.000000 8.224945 2.610032 6.410040 4.611630 6.946385 3.459286 2.166933 2.185057 3.930960 1.093780 3.434251 5.938740 3.809259 8.330036 6.939543 4.401441 4.820886 5.748091 6.074286 6.445521 2.510220 5.022005 4.624842 0.000000 6.430079 2.740071 4.667708 4.671237 6.553333 3.441379 2.178297 3.911269 2.169984 3.440112 1.094975 5.153577 2.904441 7.414937 7.417704 2.975683 3.941396 4.043068 4.800493 4.822346 5.009027 2.513371 5.492866 4.335191 0.000000 13.746697 9.800236 3.542994 4.364148 2.135331 5.655084 8.388286 6.753085 6.153645 8.047010 7.550276 3.202376 10.470318 1.106976 2.831663 10.086008 11.793410 11.110329 12.680705 12.351310 6.750661 5.628758 4.506523 8.923645 8.111298 0.000000 14.176479 9.775486 3.548988 4.357155 2.135001 5.648781 8.383235 6.741875 6.151176 8.037718 7.546463 3.201791 10.591288 1.106985 2.827289 10.431200 11.831289 11.550025 12.828658 12.681788 6.735249 5.627349 4.492758 8.911253 8.105187 1.801112 0.000000 12.755966 8.880781 2.260178 3.880635 2.092444 4.956456 7.515836 6.251156 5.122989 7.417829 6.493952 2.482145 9.510020 1.100385 3.430764 9.202726 10.753114 10.209566 11.626969 11.362045 6.501158 4.400116 4.375094 8.399853 6.905564 1.796628 1.796854 0.000000 13.363667 8.183094 4.100767 2.844460 2.153066 4.130542 6.820740 4.605081 5.281262 5.992372 6.521184 2.905223 9.250061 3.261060 1.109937 9.298448 10.504831 10.598908 11.670945 11.694149 4.152681 5.378607 2.217105 6.594753 7.421290 3.776095 3.305715 4.093374 0.000000 12.868150 8.167857 4.083556 2.813673 2.151004 4.095782 6.782329 4.570655 5.248610 5.955359 6.487256 2.886224 9.067993 3.279516 1.109605 8.867427 10.419481 10.077765 11.466531 11.294493 4.122759 5.353096 2.191159 6.560125 7.393472 3.343378 3.789070 4.107090 1.807860 0.000000 14.250207 9.496904 4.445178 3.873679 2.102051 5.284675 8.089736 5.949483 6.288680 7.355502 7.629576 3.412163 10.429137 2.535250 1.101251 10.277047 11.746633 11.484476 12.815818 12.678043 5.557454 6.169173 3.429498 8.016123 8.449210 2.570838 2.585079 3.605685 1.777819 1.776837 0.000000 4.972320 2.768632 6.204018 5.691727 7.702961 4.457533 2.698664 4.389503 3.748968 3.613233 2.796867 6.422073 2.186420 8.702427 8.313267 1.093632 3.452314 2.174930 3.932846 3.426122 5.294337 4.340079 6.277507 4.111708 2.783992 9.130903 9.578888 8.346396 8.465141 7.912567 9.348930 0.000000 4.983209 2.574437 8.877610 8.159152 10.398261 6.743951 3.953696 6.245724 6.057769 4.921526 4.671838 9.070786 2.168171 11.487587 10.906449 3.441523 1.093638 3.925825 2.185337 3.430939 7.065992 6.775422 8.642995 4.848911 4.402031 12.203019 12.095432 11.130562 10.647367 10.726630 12.002874 4.344761 0.000000 2.926857 4.664264 8.177035 8.047135 9.868662 6.882843 5.053523 6.896326 6.005643 6.062049 5.026360 8.595785 3.437335 10.702292 10.589954 2.178879 3.926138 1.093776 3.448273 2.177049 7.781629 6.347196 8.685385 6.417588 4.586058 11.041667 11.636028 10.214828 10.844315 10.165540 11.578393 2.507522 5.019585 0.000000 2.927569 4.568589 10.369837 9.964168 12.108004 8.560720 5.838491 8.221297 7.679314 6.939283 6.283355 10.737636 3.439596 13.085187 12.745303 3.932858 2.179439 3.448050 1.093628 2.178758 9.097846 8.223678 10.540690 6.929721 5.730849 13.708013 13.799957 12.609209 12.640427 12.498623 13.828224 5.026432 2.529070 4.347523 0.000000 C15H15ClN2O2 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 0 275.6256999999998 AuxInfo=1/0/N:14,15,18,19,8,9,16,17,10,11,20,6,13,7,12,1,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:35ClOO1NNC3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;s2;s6;s6;s7s8;s7s9;s3s4s5;s2;s5;s5;s13;s13;s16;s17;s1s18s19;s8;s9;s4;s10;s11;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8874650 0.0904666 0.0849375 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= 11935 NPrTT= 60495 LenC2= 9453 LenP2D= 30023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.10D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 217 217 217 217 217 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1299.09205377358 -1298.99269740069 0.099356372896 -1299.29406199940 -0.301364598710 -1299.34356260828 -0.049500608885 -1299.43387078828 -0.090308179997 -1299.43861308507 -0.004742296796 -1299.43941308877 -0.000800003695 -1299.43953881754 -0.000125728769 -1299.43956301520 -0.000024197667 -1299.43963166450 -0.000068649295 -1299.43963484648 -0.000003181977 -1299.43963354473 0.000001301751 -1299.43963529086 -0.000001746133 -1299.43963531609 -0.000000025230 -1299.43963531760 -0.000000001507 -1299.43963531775 -0.000000000156 -1299.43963531777 -0.000000000019 -1299.43963531780 -0.000000000025 -1299.43963532 18 1.294037278800e+03 -6.005733285909e+03 1.933942588580e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191800 IEndB= 191800 NGot= 402653184 MDV= 402534907 LenX= 402534907 LenY= 402477822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 6.00D+02 1.61D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.15D+02 1.89D+00. 105 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 7.22D-01 1.20D-01. 105 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 6.30D-04 3.31D-03. 82 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.13D-07 3.03D-05. 13 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.03D-11 3.25D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 2.70D-15 6.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 518 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.023 4.811 169.580 16.915 1.529 116.444 515.160 16.954 346.611 46.831 8.836 213.879 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3076.200S 2017-04-21T16:31:59.000+02:00 -100.69801 -18.80352 -18.72917 -14.04359 -14.03837 -10.02936 -9.97548 -9.96542 -9.96293 -9.95977 -9.95351 -9.92832 -9.92311 -9.92263 -9.91837 -9.91771 -9.91665 -9.91447 -9.91194 -9.90416 -9.17703 -7.00278 -6.98901 -6.98879 -0.98404 -0.96153 -0.87115 -0.85458 -0.80763 -0.77943 -0.75709 -0.69803 -0.69139 -0.68675 -0.67367 -0.66233 -0.63262 -0.58075 -0.57732 -0.56481 -0.53592 -0.52051 -0.50645 -0.49926 -0.47776 -0.44531 -0.43743 -0.43233 -0.42924 -0.42014 -0.40898 -0.40096 -0.39202 -0.38491 -0.37978 -0.37760 -0.37422 -0.37012 -0.36267 -0.35964 -0.34866 -0.34177 -0.33736 -0.33212 -0.32584 -0.30944 -0.30554 -0.27404 -0.26467 -0.25685 -0.24061 -0.23377 -0.21353 -0.20990 -0.20430 -0.18218 -0.05396 -0.04514 -0.04195 -0.03148 -0.01044 0.01512 0.03587 0.06249 0.06443 0.08295 0.08711 0.08864 0.09568 0.10318 0.11537 0.12090 0.13068 0.13986 0.14269 0.14613 0.14867 0.15051 0.15461 0.16048 0.16428 0.17117 0.17923 0.18403 0.19785 0.20824 0.21539 0.22058 0.22897 0.23530 0.24215 0.25989 0.26621 0.27142 0.27727 0.28448 0.28499 0.29086 0.29781 0.29910 0.30809 0.31177 0.32184 0.32932 0.33207 0.33861 0.34232 0.34653 0.35362 0.35894 0.36536 0.37153 0.37514 0.37977 0.38254 0.38362 0.39040 0.39670 0.40260 0.40735 0.41147 0.41770 0.42365 0.42954 0.44538 0.45057 0.46048 0.46457 0.48237 0.49066 0.50500 0.51019 0.52301 0.53198 0.53785 0.58040 0.58890 0.60077 0.61003 0.61531 0.62659 0.63256 0.63450 0.63768 0.65238 0.66999 0.68688 0.68897 0.69418 0.72363 0.73770 0.77250 0.78969 0.79455 0.80778 0.81820 0.85072 0.87136 0.87649 0.88403 0.89414 0.91705 0.92614 0.92876 0.94721 0.96150 0.96225 0.98227 0.99398 1.00988 1.01699 1.03649 1.04525 1.05821 1.05916 1.08195 1.08690 1.12005 1.13306 1.16158 1.16656 1.19844 1.21068 1.22679 1.27230 1.29402 1.34594 1.37407 1.40341 1.44646 1.45218 1.48651 1.71499 1.81209 5.87984 5.91024 5.91462 8.80614 22.25358 22.29597 22.39425 22.49509 22.51381 22.53171 22.55538 22.56172 22.57358 22.61033 22.62078 22.67150 22.71039 22.75970 22.77060 31.48119 31.52160 41.56029 41.57656 217.70708 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 Cl O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.065852 -0.304519 -0.317347 -0.503905 -0.164312 0.485550 0.324373 -0.432116 -0.321584 -0.372443 -0.357063 0.302961 0.343054 -0.630834 -0.670164 -0.336913 -0.368596 -0.191301 -0.179768 -0.118754 0.216734 0.315111 0.321400 0.255890 0.263701 0.225101 0.225164 0.290208 0.236500 0.235578 0.250189 0.272279 0.261093 0.254413 0.256172 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O N N C C C C C C C C C C C C C C C -0.065852 -0.304519 -0.317347 -0.182505 -0.164312 0.485550 0.324373 -0.215382 -0.006473 -0.116553 -0.093361 0.302961 0.343054 0.109638 0.052102 -0.064634 -0.107503 0.063112 0.076404 -0.118754 0.00000 2.52839386e+00 1.02765884e+00 9.32023640e-01 3.40022878e+02 4.81095771e+00 1.69579518e+02 1.69147491e+01 1.52927781e+00 1.16443743e+02 -11.7373 -3.1262 -0.0018 -0.0013 -0.0012 3.7134 17.7808 25.5033 32.3745 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5045 25.2858 32.1515 41.1091 70.3856 84.6004 94.5334 123.7814 131.1520 147.4050 176.7014 189.2484 232.7515 251.6116 264.2457 304.6192 334.1814 350.0054 373.2898 389.2048 412.7252 416.7404 420.7872 451.9481 488.9758 508.1280 560.1909 583.9244 603.1956 616.2642 628.8785 648.9838 692.5768 701.9638 715.3170 747.5038 811.2712 816.0741 823.6744 825.2110 849.1219 858.2141 860.5192 934.1103 939.5244 954.0911 985.9854 992.1850 998.9016 1006.3801 1060.5261 1068.4599 1095.1824 1103.8556 1113.8307 1136.2505 1151.0771 1162.0575 1169.7380 1186.6117 1215.5401 1253.1710 1270.5755 1284.2667 1299.6981 1339.3245 1364.2755 1375.5404 1401.3021 1415.4479 1420.3191 1448.3780 1465.5888 1480.8451 1482.1617 1494.8397 1495.3677 1497.0317 1512.4084 1585.4512 1593.7146 1601.4664 1622.8347 1626.9801 2938.8258 2966.6297 3006.6243 3040.6274 3099.0383 3113.1700 3118.2922 3152.0797 3157.7421 3160.2788 3170.1625 3175.6711 3180.3708 3194.2620 3549.4161 4.6951 5.7469 4.0162 3.6474 3.8809 1.9923 6.3334 2.1485 5.2946 2.6255 1.3739 7.3385 2.5635 5.6903 5.6040 6.5617 6.1264 4.7243 5.1115 4.3467 3.0550 3.0787 4.5859 4.3687 2.9590 2.5383 1.3256 5.2215 5.3637 6.7890 6.5828 6.7049 3.8252 10.6078 4.2855 5.5404 1.2683 1.4237 1.6591 3.9325 5.4223 1.7037 4.5877 1.3551 1.3243 1.3456 1.3055 3.9737 3.0854 2.3495 1.4154 2.6322 1.2329 1.2954 1.3062 1.3288 2.1328 2.2291 1.1865 1.4093 3.8038 4.7895 2.0496 1.2631 1.5514 3.1670 5.0674 5.7700 3.8587 4.1031 1.1624 1.1851 2.3413 1.0998 1.0515 1.0573 1.7806 1.5551 1.9573 7.2387 6.6197 6.9916 4.5318 5.7067 1.0384 1.0366 1.1018 1.1024 1.0941 1.0900 1.0964 1.0909 1.0883 1.0886 1.0948 1.0969 1.0978 1.0947 1.0753 0.0008 0.0022 0.0024 0.0036 0.0113 0.0084 0.0333 0.0194 0.0537 0.0336 0.0253 0.1549 0.0818 0.2122 0.2305 0.3587 0.4031 0.3410 0.4197 0.3879 0.3066 0.3150 0.4784 0.5257 0.4168 0.3861 0.2451 1.0490 1.1498 1.5191 1.5339 1.6638 1.0810 3.0797 1.2920 1.8240 0.4918 0.5586 0.6632 1.5778 2.3034 0.7393 2.0015 0.6967 0.6887 0.7217 0.7477 2.3048 1.8139 1.4020 0.9379 1.7705 0.8713 0.9300 0.9547 1.0108 1.6650 1.7735 0.9565 1.1691 3.3114 4.4316 1.9495 1.2274 1.5440 3.3471 5.5570 6.4324 4.4643 4.8434 1.3816 1.4647 2.9630 1.4210 1.3610 1.3920 2.3459 2.0534 2.6378 10.7205 9.9063 10.5649 7.0319 8.9003 5.2840 5.3749 5.8681 6.0053 6.1911 6.2239 6.2812 6.3862 6.3938 6.4060 6.4826 6.5175 6.5423 6.5807 7.9819 2.6361 0.5665 1.1379 0.2842 2.2521 5.7958 1.4864 0.9248 3.4464 0.1375 0.0575 1.2924 4.7061 6.3613 0.0674 6.0957 0.8133 1.6585 11.4579 17.1594 0.7273 0.3800 1.9704 1.8004 27.7914 64.4026 35.8497 10.3993 0.4697 21.6340 0.4374 3.0113 5.6845 21.7208 0.3680 15.0576 1.1117 46.9811 63.1921 19.0382 10.8861 40.4823 34.8398 0.1114 0.2202 0.5036 2.6470 60.6474 33.7776 18.7679 22.9083 58.1776 0.0278 12.3780 20.6562 0.2325 37.6248 265.2655 18.3096 9.9410 628.6858 13.2354 10.8120 0.9771 11.1376 34.3009 86.4779 143.2431 1.8272 50.8673 31.5348 30.0645 418.2402 76.0413 35.2539 25.1392 425.7903 18.7053 400.3004 6.8571 31.3740 21.8832 100.8758 166.6942 55.0665 109.0786 39.6274 43.5961 19.3806 27.7446 0.8194 8.1756 3.3925 2.8140 4.3151 3.8467 1.3222 12.0460 13.7674 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.02 0.13 0.00 -0.01 -0.13 0.05 0.09 -0.14 -0.02 -0.01 0.02 -0.02 -0.02 0.09 -0.01 0.00 -0.03 0.00 0.00 -0.10 -0.05 -0.05 0.03 0.03 0.04 -0.14 -0.04 -0.05 0.00 0.03 0.04 -0.17 0.01 0.02 -0.02 0.00 -0.01 -0.07 0.01 0.02 0.05 -0.08 -0.10 0.25 0.05 -0.04 -0.11 -0.04 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