Gaussian 09 GINC-KIMIK2027 CBGUSER 000271396 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 309.08269999999976 0 1 AuxInfo=1/0/N:17,10,21,18,19,13,14,12,16,11,9,8,20,15,7,6,2,1,5,4,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:36ClClOO1NCC3C3C3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s6;s5;s7;s3;s8;s8;s9;s9;s1s11;s12;s10;s13;s14;s2s15s16;s18s19;s6;s5;s10;s10;s11;s12;s13;s14;s16;s17;s17;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20839.inp" -scrdir="/scratch/" chk=000271396.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271396 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 12 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 34.9688527 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 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 3 0 0 2 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 17 18 18 19 19 21 15 20 6 10 7 6 8 23 7 22 9 11 12 13 14 17 24 25 15 26 16 27 18 28 19 29 20 20 30 31 32 33 21 34 21 35 36 1.72 1.7122 1.4335 1.459 1.2058 1.4622 1.4011 1.025 1.5663 1.1168 1.4868 1.4131 1.4216 1.4023 1.4034 1.5163 1.1028 1.1044 1.3929 1.0875 1.3879 1.0885 1.3965 1.0954 1.397 1.092 1.3964 1.4031 1.0926 1.0962 1.1005 1.0971 1.3995 1.089 1.3991 1.0893 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 6 6 8 3 3 3 5 5 7 4 4 6 5 5 11 7 7 13 3 3 3 17 17 24 8 8 15 8 8 16 9 9 18 9 9 19 1 1 11 12 12 20 10 10 10 31 31 32 13 13 21 14 14 21 2 2 15 18 18 19 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 8 23 23 5 7 22 7 22 22 6 9 9 11 12 12 13 14 14 17 24 25 24 25 25 15 26 26 16 27 27 18 28 28 19 29 29 11 20 20 20 30 30 31 32 33 32 33 33 21 34 34 21 35 35 15 16 16 19 36 36 115.9591 123.5729 115.23 118.3126 111.1134 102.2924 110.7723 108.8375 111.6558 111.7959 120.7565 124.2959 114.9058 121.9101 118.3399 119.7079 120.8859 118.868 120.2251 103.4318 108.9479 108.3009 112.975 112.6331 110.1947 118.8932 121.166 119.9291 120.1674 120.0548 119.7759 119.7514 119.6876 120.5525 119.7525 119.792 120.4547 118.8758 119.6739 121.4499 120.0324 120.3847 119.5827 111.3514 110.829 111.8388 107.8801 108.1964 106.5329 120.0496 119.9438 120.0064 120.0066 119.9177 120.0743 120.5082 119.744 119.7478 120.2038 119.9044 119.8913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 10 10 10 6 6 6 8 8 8 23 23 23 6 6 23 23 3 3 5 5 22 22 4 4 6 6 5 5 12 12 5 5 11 11 7 7 14 14 7 7 13 13 3 3 3 24 24 24 25 25 25 8 8 26 26 8 8 27 27 9 9 28 28 9 9 29 29 1 1 11 11 12 12 30 30 13 13 34 34 14 14 35 35 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 6 6 6 10 10 10 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 5 7 22 17 24 25 3 7 22 3 7 22 11 12 11 12 4 9 4 9 4 9 13 14 13 14 15 26 15 26 16 27 16 27 18 28 18 28 19 29 19 29 31 32 33 31 32 33 31 32 33 1 20 1 20 20 30 20 30 21 34 21 34 21 35 21 35 2 16 2 16 2 15 2 15 19 36 19 36 18 36 18 36 -77.059 166.9405 47.6602 -175.2469 -54.8301 65.0362 91.8412 -156.2661 -32.3783 -68.5519 43.3408 167.2286 13.8513 -168.5177 173.6816 -8.6873 101.9238 -80.3302 -15.7132 162.0328 -139.5176 38.2283 -139.7698 38.5652 42.5749 -139.0901 177.4407 -1.3159 -0.1587 -178.9154 -177.4303 2.0608 0.2545 179.7456 179.044 0.0991 0.7315 -178.2133 -179.5856 0.0928 -1.2393 178.4391 -172.244 -52.1497 66.5663 70.12 -169.7858 -51.0697 -55.5421 64.5521 -176.7318 179.9605 0.1954 -1.2671 178.9677 -0.3802 179.7645 -179.8726 0.2721 0.1648 -179.6753 179.1004 -0.7397 0.8499 -179.5751 -178.8264 0.7486 -0.0381 179.9151 179.7252 -0.3216 -179.6348 0.4117 0.2217 -179.7318 -0.553 179.708 179.287 -0.4521 0.0423 179.7814 -179.532 0.2071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 67645 LenC2= 11326 LenP2D= 35295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.46D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.00389 0.00560 0.00906 0.00950 0.01216 0.01319 0.01694 0.01805 0.01878 0.01989 0.02018 0.02046 0.02080 0.02085 0.02096 0.02098 0.02099 0.02106 0.02110 0.02119 0.02128 0.02133 0.02158 0.02163 0.02194 0.03485 0.05442 0.05700 0.05760 0.05814 0.06309 0.07570 0.08422 0.11077 0.13501 0.15037 0.15544 0.15827 0.15958 0.15997 0.16000 0.16000 0.16001 0.16003 0.16009 0.16040 0.16099 0.18715 0.19387 0.21368 0.22001 0.22032 0.22248 0.22378 0.23143 0.23522 0.23822 0.24601 0.24985 0.25027 0.25194 0.25451 0.26915 0.29276 0.30868 0.31405 0.32060 0.33243 0.33366 0.33600 0.33890 0.33985 0.34087 0.34174 0.34295 0.34514 0.34586 0.34799 0.34897 0.34930 0.35010 0.35200 0.35802 0.37057 0.38190 0.40331 0.41208 0.41653 0.41908 0.41961 0.43818 0.44213 0.44897 0.45412 0.45725 0.45815 0.46237 0.46346 0.47115 0.49940 0.93104 RFO step: Lambda=-9.96676447D-08. 1 2 0.00133110 0.00000057 0.00000036 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 3.43106 3.42496 2.80812 2.79779 2.39197 2.71387 2.64621 1.94109 2.95127 2.10051 2.81058 2.69048 2.69640 2.68737 2.69014 2.88641 2.10353 2.09329 2.66002 2.06344 2.65483 2.07033 2.66440 2.06684 2.65940 2.06920 2.66115 2.66900 2.06729 2.08867 2.08489 2.08576 2.67400 2.06956 2.67736 2.06960 2.07069 1.99144 2.21671 1.97680 2.06083 2.01305 1.79018 1.90113 1.89478 1.92308 1.93792 2.06697 2.13454 2.08161 2.14271 2.07593 2.06454 2.13715 2.06178 2.08414 1.86765 1.90939 1.91071 1.93888 1.94297 1.89395 2.09615 2.12093 2.06609 2.10858 2.08944 2.08515 2.09574 2.09161 2.09503 2.10053 2.06530 2.11735 2.05283 2.11178 2.11854 2.10523 2.09771 2.08022 1.92256 1.92712 1.93437 1.89497 1.89440 1.88945 2.09721 2.09305 2.09289 2.09324 2.09515 2.09479 2.12935 2.08059 2.07324 2.09548 2.09363 2.09407 -1.06974 -3.12583 1.10267 3.09178 -1.08930 0.98402 1.80857 -2.47804 -0.35233 -1.59615 0.40042 2.52613 -0.20549 2.93854 -3.07283 0.07121 1.92743 -1.22642 -0.21075 2.91859 -2.32735 0.80198 -3.04700 0.11099 0.10734 -3.01785 3.13049 -0.01776 -0.01353 3.12140 -3.14007 -0.00479 0.00385 3.13914 -3.11818 0.06651 0.00682 -3.09168 3.11889 -0.01943 -0.00682 3.13804 3.13669 -1.05366 1.03991 1.05350 -3.13685 -1.04328 -1.05937 1.03346 3.12703 -3.13748 0.01356 0.01057 -3.12158 0.00617 3.14053 -3.12913 0.00523 -0.00113 -3.13465 3.09728 -0.03624 0.00112 -3.13842 3.13934 -0.00020 0.00338 -3.13526 3.13522 -0.00343 3.13802 -0.00644 0.00358 -3.14088 -0.00464 3.14016 3.12889 -0.00950 0.00464 -3.14016 -3.13901 -0.00062 -0.00001 0.00001 0.00009 -0.00001 0.00004 -0.00005 -0.00003 -0.00001 -0.00003 -0.00002 -0.00002 0.00002 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00004 -0.00002 0.00005 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00004 -0.00005 0.00005 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 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 0.00001 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 0.00007 0.00008 -0.00001 0.00002 0.00003 -0.00001 0.00002 0.00001 -0.00006 -0.00001 0.00004 0.00001 0.00000 0.00001 0.00001 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0.00002 0.00004 -0.00005 -0.00003 0.00004 0.00003 0.00005 0.00002 0.00002 0.00003 0.00003 0.00003 0.00004 -0.00001 0.00000 0.00004 0.00005 -0.00004 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00004 0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00003 0.00003 0.00000 0.00000 -0.00004 -0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00005 0.00033 -0.00004 0.00007 -0.00010 -0.00007 -0.00002 0.00002 -0.00006 -0.00015 0.00006 -0.00003 0.00009 -0.00001 -0.00005 -0.00004 0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00005 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00027 0.00025 0.00001 -0.00018 -0.00001 -0.00004 -0.00015 0.00040 -0.00008 0.00010 -0.00001 -0.00005 -0.00004 0.00008 -0.00008 0.00008 0.00001 -0.00010 0.00001 0.00005 0.00002 -0.00004 0.00005 -0.00011 -0.00014 0.00026 0.00002 -0.00008 0.00006 0.00003 -0.00008 0.00004 -0.00004 -0.00001 0.00005 -0.00005 0.00001 0.00004 -0.00008 -0.00001 0.00009 0.00019 -0.00009 0.00006 -0.00006 -0.00002 -0.00008 -0.00005 0.00008 -0.00003 0.00002 0.00001 -0.00003 0.00003 -0.00009 0.00006 0.00003 -0.00002 -0.00001 -0.00011 0.00004 -0.00032 0.00012 0.00010 0.00020 -0.00008 -0.00032 0.00006 -0.00074 -0.00099 -0.00061 -0.00073 -0.00049 0.00004 0.00027 0.00020 0.00056 0.00031 0.00066 0.00027 0.00062 0.00069 0.00068 0.00032 0.00031 0.00021 0.00025 -0.00003 0.00002 -0.00021 -0.00022 0.00002 0.00001 -0.00015 0.00000 -0.00014 0.00001 0.00015 0.00012 0.00014 0.00011 0.00047 0.00046 0.00033 0.00051 0.00049 0.00037 0.00046 0.00044 0.00031 0.00004 0.00001 0.00000 -0.00004 0.00001 -0.00008 0.00002 -0.00007 0.00001 0.00012 -0.00015 -0.00004 0.00000 -0.00010 0.00003 -0.00007 -0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00009 0.00006 0.00013 0.00007 0.00002 -0.00004 -0.00013 -0.00007 -0.00003 0.00002 0.00006 0.00013 0.00032 -0.00002 0.00010 -0.00010 -0.00005 -0.00001 -0.00004 -0.00007 -0.00011 0.00008 -0.00003 0.00010 -0.00001 -0.00004 -0.00003 0.00001 0.00001 -0.00003 0.00004 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00002 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00011 -0.00025 0.00025 -0.00007 -0.00013 -0.00001 -0.00010 -0.00007 0.00041 -0.00019 0.00012 0.00007 -0.00005 -0.00003 0.00008 -0.00006 0.00007 -0.00001 -0.00007 0.00000 0.00004 0.00004 -0.00004 0.00003 -0.00011 -0.00013 0.00024 0.00002 -0.00007 0.00006 0.00003 -0.00010 0.00006 -0.00003 -0.00002 0.00005 -0.00006 0.00002 0.00004 -0.00008 -0.00001 0.00009 0.00018 -0.00009 0.00006 -0.00006 -0.00002 -0.00007 -0.00005 0.00008 -0.00003 0.00002 0.00001 -0.00003 0.00004 -0.00009 0.00006 0.00003 -0.00002 -0.00001 -0.00007 0.00017 -0.00022 0.00018 0.00019 0.00025 -0.00034 -0.00061 -0.00022 -0.00080 -0.00108 -0.00069 -0.00085 -0.00050 -0.00030 0.00005 0.00039 0.00070 0.00059 0.00090 0.00049 0.00080 0.00078 0.00070 0.00047 0.00038 0.00028 0.00027 -0.00007 -0.00008 -0.00025 -0.00027 0.00008 0.00006 -0.00019 -0.00003 -0.00011 0.00005 0.00016 0.00015 0.00008 0.00007 0.00051 0.00049 0.00038 0.00053 0.00051 0.00040 0.00049 0.00047 0.00036 0.00003 0.00001 0.00004 0.00001 -0.00003 -0.00009 0.00000 -0.00006 0.00002 0.00012 -0.00015 -0.00005 0.00003 -0.00006 0.00004 -0.00005 -0.00005 0.00002 -0.00002 0.00005 0.00003 -0.00004 0.00009 0.00002 0.00009 0.00006 0.00000 -0.00004 -0.00012 -0.00008 -0.00003 0.00000 3.43113 3.42509 2.80844 2.79777 2.39206 2.71377 2.64615 1.94108 2.95123 2.10044 2.81047 2.69055 2.69637 2.68747 2.69014 2.88637 2.10350 2.09330 2.66002 2.06342 2.65487 2.07033 2.66436 2.06683 2.65940 2.06920 2.66116 2.66902 2.06727 2.08868 2.08491 2.08577 2.67403 2.06956 2.67736 2.06960 2.07070 1.99136 2.21660 1.97655 2.06108 2.01298 1.79004 1.90113 1.89468 1.92301 1.93833 2.06678 2.13466 2.08169 2.14266 2.07590 2.06462 2.13709 2.06185 2.08413 1.86758 1.90940 1.91075 1.93892 1.94293 1.89398 2.09604 2.12080 2.06633 2.10860 2.08936 2.08521 2.09577 2.09152 2.09508 2.10050 2.06528 2.11740 2.05277 2.11180 2.11858 2.10515 2.09770 2.08031 1.92274 1.92703 1.93443 1.89490 1.89438 1.88938 2.09716 2.09313 2.09287 2.09327 2.09516 2.09476 2.12939 2.08050 2.07330 2.09551 2.09362 2.09406 -1.06981 -3.12565 1.10245 3.09197 -1.08911 0.98428 1.80824 -2.47865 -0.35256 -1.59695 0.39935 2.52544 -0.20634 2.93804 -3.07312 0.07126 1.92783 -1.22572 -0.21015 2.91949 -2.32686 0.80278 -3.04622 0.11168 0.10781 -3.01747 3.13076 -0.01749 -0.01360 3.12132 -3.14032 -0.00506 0.00394 3.13920 -3.11837 0.06648 0.00671 -3.09162 3.11905 -0.01928 -0.00674 3.13811 3.13720 -1.05317 1.04029 1.05403 -3.13634 -1.04288 -1.05888 1.03393 3.12739 -3.13745 0.01356 0.01060 -3.12157 0.00614 3.14045 -3.12914 0.00517 -0.00111 -3.13453 3.09713 -0.03629 0.00115 -3.13848 3.13938 -0.00025 0.00334 -3.13524 3.13519 -0.00338 3.13805 -0.00648 0.00367 -3.14085 -0.00454 3.14022 3.12888 -0.00954 0.00452 -3.14024 -3.13904 -0.00061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000016 0.006446 0.001331 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.494479e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 17 18 18 19 19 21 15 20 6 10 7 6 8 23 7 22 9 11 12 13 14 17 24 25 15 26 16 27 18 28 19 29 20 20 30 31 32 33 21 34 21 35 36 1.8156 1.8124 1.486 1.4805 1.2658 1.4361 1.4003 1.0272 1.5617 1.1115 1.4873 1.4237 1.4269 1.4221 1.4236 1.5274 1.1131 1.1077 1.4076 1.0919 1.4049 1.0956 1.4099 1.0937 1.4073 1.095 1.4082 1.4124 1.094 1.1053 1.1033 1.1037 1.415 1.0952 1.4168 1.0952 1.0958 -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|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 6 6 8 3 3 3 5 5 7 4 4 6 5 5 11 7 7 13 3 3 3 17 17 24 8 8 15 8 8 16 9 9 18 9 9 19 1 1 11 12 12 20 10 10 10 31 31 32 13 13 21 14 14 21 2 2 15 18 18 19 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 8 23 23 5 7 22 7 22 22 6 9 9 11 12 12 13 14 14 17 24 25 24 25 25 15 26 26 16 27 27 18 28 28 19 29 29 11 20 20 20 30 30 31 32 33 32 33 33 21 34 34 21 35 35 15 16 16 19 36 36 114.101 127.0083 113.2622 118.0769 115.3391 102.5695 108.927 108.5631 110.1844 111.0349 118.4285 122.2999 119.2676 122.7685 118.9419 118.2895 122.4499 118.1311 119.4124 107.0087 109.4 109.4757 111.0896 111.3239 108.5153 120.1005 121.5201 118.3783 120.8126 119.716 119.4704 120.077 119.8406 120.0362 120.3515 118.3332 121.3151 117.6187 120.9959 121.3831 120.6208 120.1902 119.1877 110.1544 110.4157 110.8312 108.5736 108.5411 108.2573 120.1613 119.9231 119.914 119.9341 120.043 120.0228 122.0028 119.2091 118.7879 120.0621 119.9564 119.9813 -DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 10 10 10 6 6 6 8 8 8 23 23 23 6 6 23 23 3 3 5 5 22 22 4 4 6 6 5 5 12 12 5 5 11 11 7 7 14 14 7 7 13 13 3 3 3 24 24 24 25 25 25 8 8 26 26 8 8 27 27 9 9 28 28 9 9 29 29 1 1 11 11 12 12 30 30 13 13 34 34 14 14 35 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 6 6 6 10 10 10 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 5 7 22 17 24 25 3 7 22 3 7 22 11 12 11 12 4 9 4 9 4 9 13 14 13 14 15 26 15 26 16 27 16 27 18 28 18 28 19 29 19 29 31 32 33 31 32 33 31 32 33 1 20 1 20 20 30 20 30 21 34 21 34 21 35 21 35 2 16 2 16 2 15 2 15 19 36 19 36 18 36 18 -61.2913 -179.0967 63.1784 177.1461 -62.4123 56.3804 103.6237 -141.9811 -20.1873 -91.4527 22.9425 144.7363 -11.774 168.366 -176.0601 4.08 110.4338 -70.2685 -12.0748 167.2229 -133.3474 45.9503 -174.5802 6.359 6.1504 -172.9103 179.3637 -1.0178 -0.7754 178.8431 -179.9128 -0.2743 0.2209 179.8594 -178.6586 3.8108 0.3905 -177.14 178.6991 -1.1135 -0.391 179.7964 179.719 -60.3703 59.5823 60.3611 -179.7282 -59.7755 -60.6976 59.2132 179.1658 -179.7642 0.7768 0.6054 -178.8536 0.3534 179.9394 -179.286 0.2999 -0.0647 -179.6023 177.4611 -2.0766 0.0642 -179.8183 179.8711 -0.0114 0.1939 -179.6372 179.6347 -0.1964 179.7952 -0.3689 0.2052 -179.959 -0.2656 179.9178 179.2721 -0.5445 0.2657 -179.9178 -179.8518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.08269999999976 AuxInfo=1/0/N:17,10,21,18,19,13,14,12,16,11,9,8,20,15,7,6,2,1,5,4,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:36ClClOO1NCC3C3C3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s6;s5;s7;s3;s8;s8;s9;s9;s1s11;s12;s10;s13;s14;s2s15s16;s18s19;s6;s5;s10;s10;s11;s12;s13;s14;s16;s17;s17;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.117160 0.000000 5.991239 7.418112 0.000000 7.557315 8.524014 3.134562 0.000000 5.144875 5.916478 2.388092 2.697629 0.000000 5.450661 6.868954 1.433451 2.416329 1.462240 0.000000 6.857689 8.216865 2.337504 1.205781 2.463791 1.566255 0.000000 3.996529 4.516776 3.291259 4.062393 1.401095 2.523311 3.775064 0.000000 7.467217 9.241525 3.063258 2.384287 3.792621 2.573930 1.486806 4.974919 0.000000 5.283743 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-549.3074 80.5746 238.0281 -225.2766 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.08269999999976 AuxInfo=1/0/N:17,10,21,18,19,13,14,12,16,11,9,8,20,15,7,6,2,1,5,4,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:36ClClOO1NCC3C3C3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s6;s5;s7;s3;s8;s8;s9;s9;s1s11;s12;s10;s13;s14;s2s15s16;s18s19;s6;s5;s10;s10;s11;s12;s13;s14;s16;s17;s17;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.303800 0.000000 6.156718 7.863114 0.000000 7.629041 8.436401 3.264770 0.000000 5.241273 6.066600 2.469264 2.645952 0.000000 5.588382 7.057252 1.485993 2.433806 1.436120 0.000000 6.981365 8.268220 2.378512 1.265774 2.435058 1.561745 0.000000 4.104858 4.667357 3.501243 3.918051 1.400313 2.538562 3.709172 0.000000 7.743309 9.395212 3.056174 2.413743 3.810877 2.631020 1.487296 4.987285 0.000000 5.430524 7.311754 1.480524 4.594745 3.023892 2.489355 3.765181 3.551099 4.445395 0.000000 2.765419 4.137758 3.832180 4.950360 2.479123 3.045267 4.432209 1.423739 5.452941 3.505544 0.000000 4.621390 4.106564 4.747496 4.578469 2.435294 3.796447 4.713898 1.426871 6.090948 4.782784 2.447151 0.000000 7.495049 9.600175 3.088746 3.702277 4.417272 3.021344 2.550322 5.428981 1.422094 4.213245 5.547981 6.707646 0.000000 9.010369 10.489004 4.375382 2.843831 4.909505 3.919794 2.497022 6.108657 1.423562 5.810527 6.697787 7.057148 2.457082 0.000000 1.815641 2.823672 5.204011 6.224052 3.751717 4.446858 5.789654 2.453283 6.801282 4.698402 1.407620 2.806235 6.863077 8.010794 0.000000 4.116833 2.788906 5.905063 5.938761 3.726982 4.990241 6.009907 2.462369 7.322346 5.705748 2.821640 1.404877 7.826155 8.315346 2.427655 0.000000 6.658803 8.583122 2.418253 5.561517 4.385155 3.788497 4.773415 4.997754 5.236515 1.527420 4.975683 6.128936 4.870998 6.504128 6.077007 7.041346 0.000000 8.562362 10.831823 4.406980 4.866328 5.817516 4.428976 3.832932 6.798913 2.453573 5.440272 6.831962 8.076069 1.409940 2.827888 8.095055 9.164468 5.900103 0.000000 9.913046 11.624284 5.385750 4.250503 6.198006 5.083063 3.797678 7.351073 2.455934 6.750908 7.792236 8.366792 2.833166 1.407291 9.085948 9.583512 7.304315 2.453193 0.000000 2.813012 1.812410 6.110126 6.660433 4.254884 5.267570 6.478075 2.855194 7.642871 5.685481 2.455404 2.447411 7.906692 8.750625 1.408220 1.412376 7.033264 9.185496 9.918815 0.000000 9.712601 11.781370 5.400254 5.087555 6.580879 5.289288 4.319982 7.649523 2.833609 6.596379 7.851132 8.817232 2.448474 2.444925 9.123958 9.964710 7.044989 1.415019 1.416798 10.114584 0.000000 4.925204 6.765548 2.124907 3.235951 2.097512 1.111542 2.218279 2.690365 2.848229 2.767228 2.700849 4.056511 2.859323 4.181727 4.041852 5.046689 4.149682 4.179126 5.172915 5.054753 5.172278 0.000000 6.144029 6.583633 2.982919 2.145587 1.027179 2.069475 2.445403 2.090437 3.930324 3.735533 3.386007 2.598028 4.808751 4.805598 4.542440 3.997996 4.926782 6.180009 6.176484 4.804560 6.762163 2.922113 0.000000 4.724269 7.023916 2.127407 5.121912 3.420190 2.767744 4.137609 3.680370 4.636496 1.113141 3.214165 5.010218 4.148109 6.054583 4.311455 5.764945 2.189903 5.286278 6.881859 5.488483 6.558561 2.579709 4.303757 0.000000 5.049902 6.526308 2.124281 4.701791 2.680635 2.719750 4.101958 2.944191 5.065646 1.107719 3.028544 3.994174 5.054896 6.393501 4.107211 4.855120 2.188738 6.360376 7.466060 4.917430 7.453746 3.110299 3.356982 1.802568 0.000000 2.843178 4.976290 3.373388 5.007071 2.763601 2.783017 4.234549 2.201100 5.020618 2.970173 1.091928 3.452102 4.861079 6.348530 2.152850 3.912849 4.419365 6.077060 7.319025 3.428270 7.203378 2.173752 3.778826 2.404477 2.818122 0.000000 5.716939 4.953821 5.016860 4.286581 2.661728 4.084346 4.709175 2.187701 6.157261 5.253129 3.443437 1.095571 6.969620 6.969991 3.901732 2.165270 6.501022 8.338347 8.337201 3.434886 8.945376 4.566531 2.379197 5.660747 4.470356 4.368869 0.000000 6.673823 8.958722 2.494799 4.038002 4.068271 2.643763 2.782218 4.940281 2.183225 3.346783 4.867350 6.307294 1.093727 3.448526 6.161538 7.345875 4.044392 2.174384 3.926250 7.297056 3.439193 2.320928 4.650734 3.134775 4.254677 4.064623 6.700707 0.000000 9.385453 10.532979 4.806586 2.490708 4.934671 4.218395 2.667344 6.150145 2.169116 6.274590 6.935004 6.910048 3.439408 1.094973 8.217236 8.200762 7.014134 3.922596 2.186603 8.796999 3.446770 4.644806 4.613122 6.635226 6.707222 6.751038 6.663437 4.340140 0.000000 4.980214 2.898922 6.856770 6.617260 4.605212 5.939724 6.844185 3.453612 8.198643 6.687106 3.915589 2.171670 8.797324 9.105920 3.417347 1.093963 7.969513 10.138546 10.405466 2.167615 10.874139 6.068255 4.697026 6.812344 5.784104 5.006679 2.494012 8.367649 8.890759 0.000000 6.532603 8.502399 3.391275 6.550198 5.078234 4.637873 5.769046 5.445828 6.265738 2.172096 5.236068 6.506966 5.819228 7.566660 6.146290 7.246603 1.105275 6.807645 8.348024 7.100630 8.016326 4.879124 5.685278 2.533750 2.536600 4.689275 6.969880 4.908141 8.088253 8.157242 0.000000 7.417372 9.015800 2.669594 5.418761 4.498874 4.056575 4.837157 5.252562 5.406674 2.173914 5.500157 6.235031 5.274721 6.552835 6.628335 7.240379 1.103276 6.324897 7.422226 7.428257 7.325003 4.665269 4.824288 3.105571 2.530077 5.110115 6.431270 4.614717 6.933300 8.083210 1.793232 0.000000 7.210497 9.388081 2.669516 5.780646 4.973206 4.088448 4.863712 5.698955 5.004738 2.179519 5.610103 6.929359 4.415511 6.218764 6.763597 7.880776 1.103739 5.246647 6.831772 7.822602 6.412341 4.333853 5.520153 2.539437 3.106897 4.902351 7.305730 3.613715 6.857939 8.848484 1.793241 1.788421 0.000000 8.643289 11.163908 4.882852 5.834296 6.478313 5.059598 4.720913 7.352307 3.445973 5.683868 7.195437 8.694223 2.174362 3.923015 8.395188 9.703534 6.017073 1.095167 3.444743 9.582887 2.178835 4.670074 6.955869 5.376681 6.680239 6.325337 9.056736 2.503949 5.017724 10.720069 6.813249 6.568721 5.243538 0.000000 10.902432 12.493077 6.391186 4.907141 7.074792 6.051212 4.669415 8.238174 3.448531 7.787549 8.753265 9.165961 3.928348 2.173281 10.029474 10.393155 8.313661 3.445246 1.095185 10.797629 2.181622 6.185372 6.949243 7.957844 8.469669 8.334322 9.052581 5.021375 2.524733 11.160905 9.372805 8.363355 7.841098 4.348865 0.000000 10.578672 12.752325 6.413539 6.160185 7.664259 6.357695 5.415647 8.707549 3.929370 7.549796 8.847029 9.887237 3.440073 3.437159 10.091443 11.011423 7.907448 2.179784 2.181653 11.115961 1.095763 6.185309 7.857540 7.458812 8.451166 8.154633 10.030134 4.342763 4.354942 11.927784 8.845056 8.210463 7.186096 2.508354 2.512339 0.000000 0.4631336 0.1052583 0.1020438 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= 242 242 242 242 242 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 67645 LenC2= 11216 LenP2D= 34788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.97D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 238 239 239 239 239 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1742.37133764631 -1742.40335485369 -0.032017207380 -1742.64103921305 -0.237684359362 -1742.62876168096 0.012277532094 -1742.73311555338 -0.104353872425 -1742.73678588039 -0.003670327006 -1742.73710167396 -0.000315793573 -1742.73721672271 -0.000115048753 -1742.73722779850 -0.000011075786 -1742.73718956776 0.000038230736 -1742.73719012225 -0.000000554488 -1742.73719007392 0.000000048331 -1742.73719083727 -0.000000763356 -1742.73719087974 -0.000000042469 -1742.73719088210 -0.000000002357 -1742.73719088253 -0.000000000429 -1742.73719088253 -0.000000000003 -1742.73719088257 -0.000000000037 -1742.73719088 18 1.737253329210e+03 -7.754852725695e+03 2.449086552163e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.30500424e+00 -1.42756689e-01 3.62374798e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 8 8 7 6 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 -0.002276694 0.015841538 0.043855493 -0.048469212 -0.000680179 0.017278016 0.017331546 -0.007754630 -0.000436785 -0.010885680 -0.003420163 -0.077111894 0.005208285 0.004319702 0.012351594 -0.015239825 0.004626999 -0.019655180 0.002039121 0.007470188 0.075624247 0.007806792 0.000544497 -0.011259386 -0.004936715 -0.005523567 -0.006795004 0.001420556 -0.006593268 -0.004653689 0.003522393 -0.000599332 -0.005396539 0.006704346 0.000321803 -0.002002226 -0.003210984 -0.009008510 0.011574032 -0.000806730 0.005094321 -0.009542618 0.005775022 -0.008155387 -0.023894806 -0.006344426 -0.002205254 -0.001810792 -0.000267318 -0.008274984 0.004748181 0.004019860 -0.003558227 0.007274672 0.002490787 0.008632079 -0.005164254 0.023790627 -0.002357520 -0.016786575 0.009713181 0.004821547 0.005522751 0.000283213 -0.001465565 -0.007497517 0.001910407 0.004350517 0.000741630 -0.002089909 0.001108590 0.005779695 -0.002137141 -0.001739990 0.004047628 -0.000080618 0.000869891 0.003163039 0.001497003 -0.001107058 -0.004371444 0.000620825 0.001259965 -0.001527374 -0.001649003 0.000151484 -0.001854389 -0.001168283 -0.000272569 0.000006547 -0.002203885 -0.003239696 0.004751205 -0.002609407 -0.000074749 -0.002640249 0.003495131 0.003201680 0.002252543 0.002152331 -0.001971784 0.003273446 0.001443015 0.003635829 -0.001389821 0.003151390 0.001751801 0.001545822 0.077111894 0.013942415 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1742.76402745297 -1742.76406818174 -0.000040728771 -1742.76406809467 0.000000087067 -1742.76406832895 -0.000000234283 -1742.76406840719 -0.000000078232 -1742.76406841843 -0.000000011249 -1742.76406841896 -0.000000000523 -1742.76406841897 -0.000000000014 -1742.76406841900 -0.000000000031 -1742.76406842 9 1.736095764525e+03 -7.681077534504e+03 2.412932297630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 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= 32896 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.709735 -100.705492 -18.780142 -18.774601 -14.028843 -10.010699 -10.004676 -9.980427 -9.972489 -9.970047 -9.951830 -9.937951 -9.932945 -9.931324 -9.929900 -9.928300 -9.927784 -9.927447 -9.925849 -9.921605 -9.893176 -9.188695 -9.184401 -7.014738 -7.010519 -7.000674 -7.000119 -6.996252 -6.995881 -0.979513 -0.944533 -0.870361 -0.827118 -0.799857 -0.777345 -0.761589 -0.720616 -0.701200 -0.696477 -0.687704 -0.672488 -0.635764 -0.592184 -0.576582 -0.565426 -0.558457 -0.549404 -0.519533 -0.503059 -0.481159 -0.468152 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0.74976 0.93821 1.20531 0.99498 0.07465 0.47853 0.19248 1.17441 0.81397 0.73839 0.62186 0.81689 0.80131 0.92458 0.07503 0.07002 0.15556 1.17464 0.81364 0.79203 0.38058 0.86983 0.72732 0.85460 0.08537 0.15441 0.05666 1.17441 0.81413 0.76966 0.28276 0.85396 0.78946 0.92643 -0.11063 0.19186 -0.22871 1.17435 0.81388 0.75456 0.45896 0.86706 0.82970 0.91435 -0.00955 0.11652 -0.22078 1.17443 0.81422 0.74825 0.59645 0.89650 0.83770 0.84228 0.12617 0.04416 0.11776 1.17427 0.81409 0.74568 0.49338 0.91142 0.83001 0.90924 0.07664 0.25276 0.11163 1.17431 0.81414 0.74580 0.55003 0.89965 0.80794 0.92704 0.10373 0.25939 0.17452 1.17441 0.81395 0.75694 0.57630 0.87879 0.81055 0.91383 0.10338 0.17541 0.10861 1.17441 0.81400 0.75663 0.55658 0.86448 0.79002 0.94625 0.08669 0.15563 0.19079 1.17446 0.81388 0.73960 0.70333 0.94219 0.83802 0.76111 -0.07995 0.24404 -0.06884 1.17439 0.81409 0.75563 0.51084 0.94126 0.76658 0.90432 0.07653 0.22707 0.00111 1.17422 0.81434 0.72585 0.68879 0.90356 0.88380 0.93041 0.17956 0.15549 0.22608 1.17440 0.81410 0.75387 0.53531 0.86894 0.80739 0.93220 0.06710 0.14704 0.15003 1.17441 0.81413 0.75492 0.53733 0.87671 0.81662 0.91386 0.10781 0.20433 0.03155 1.17439 0.81401 0.73525 0.68009 0.77146 0.87394 0.91728 -0.07128 0.25079 0.00722 1.17446 0.81412 0.76076 0.53454 0.88176 0.79821 0.90864 0.17026 0.18155 -0.00511 0.51343 0.26379 0.48263 0.18306 0.51622 0.30549 0.51457 0.25790 0.51322 0.22862 0.51325 0.24852 0.51516 0.21644 0.51032 0.21350 0.51095 0.23396 0.50741 0.28383 0.50836 0.25786 0.50897 0.26768 0.51510 0.25109 0.51492 0.24836 0.51497 0.24848 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl O O N C 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 -0.030064 -0.020328 -0.261806 -0.225403 -0.433411 -0.192022 0.090928 0.536660 0.300937 -0.197941 -0.319109 -0.456538 -0.312176 -0.335487 -0.067850 -0.171829 -0.682106 -0.250375 -0.231675 -0.153165 -0.219180 0.222776 0.334314 0.178289 0.227533 0.258163 0.238223 0.268394 0.276177 0.255091 0.208760 0.233781 0.223357 0.233812 0.236721 0.236549 0.00000 1.71121077e+00 1.66097089e-01 7.58187052e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3495 0.4222 0.1927 4.3742 -140.3004 -133.3662 -135.9989 9.6068 17.1961 -2.0915 -3.7452 3.1890 0.5563 9.6068 17.1961 -2.0915 385.4510 105.0682 -121.9485 97.9488 102.8783 -93.6934 88.9610 38.5604 -39.6378 -17.9375 -10566.5417 -1794.0819 -1956.2712 -510.1833 1159.8121 -824.6559 230.2840 923.9160 279.6079 -1984.9042 -2031.5081 -605.2072 96.4002 259.6177 -235.9891 0 -1742.7640684 4.807E-9 2.677E-5 -2.7844791,2.3709165,0.4135626,7.1423969,12.7848669,-1.5549955 C01 [X(C16H15Cl2N1O2)] 1.7112108 0.1660971 0.0758187 @ 0.000005893 -0.000004613 -0.000005468 -0.000012300 -0.000002510 -0.000001959 0.000070662 -0.000099304 0.000009319 -0.000044262 -0.000023221 -0.000034890 -0.000015909 -0.000017935 -0.000013247 -0.000075167 0.000151367 -0.000015111 0.000046096 0.000008406 0.000051361 0.000014528 0.000033392 -0.000015816 -0.000028582 -0.000013633 -0.000048012 0.000002341 0.000024625 -0.000002913 0.000009768 -0.000008459 0.000070295 0.000011380 -0.000004585 0.000000860 0.000028796 0.000008082 0.000034574 0.000003428 0.000004214 0.000002896 -0.000006865 -0.000009556 -0.000008729 -0.000040193 -0.000001900 -0.000008467 -0.000025574 0.000026932 0.000010254 -0.000024539 -0.000021235 0.000024183 -0.000003138 0.000002151 0.000008501 0.000021408 0.000005395 0.000010327 0.000003918 -0.000000910 -0.000009296 -0.000027265 -0.000031384 -0.000013254 0.000032391 0.000007592 0.000010703 0.000000399 -0.000002609 -0.000011322 -0.000007251 -0.000008725 -0.000003354 0.000016163 -0.000006163 -0.000020314 0.000008848 0.000004184 0.000000619 0.000004019 -0.000002469 -0.000004304 -0.000005640 0.000003761 0.000004317 0.000008439 0.000005718 -0.000000537 0.000008355 -0.000017359 -0.000011753 0.000003785 -0.000000868 -0.000015299 0.000004919 -0.000007810 -0.000005445 0.000008035 -0.000000548 -0.000000108 0.000001886 0.000002267 0.000006294 0.000001229 -0.000002290 0.000005094 309.08269999999976 AuxInfo=1/0/N:17,10,21,18,19,13,14,12,16,11,9,8,20,15,7,6,2,1,5,4,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:36ClClOO1NCC3C3C3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s6;s5;s7;s3;s8;s8;s9;s9;s1s11;s12;s10;s13;s14;s2s15s16;s18s19;s6;s5;s10;s10;s11;s12;s13;s14;s16;s17;s17;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000271396 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H15Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.08269999999976 0 1 AuxInfo=1/0/N:17,10,21,18,19,13,14,12,16,11,9,8,20,15,7,6,2,1,5,4,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:36ClClOO1NCC3C3C3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s6;s5;s7;s3;s8;s8;s9;s9;s1s11;s12;s10;s13;s14;s2s15s16;s18s19;s6;s5;s10;s10;s11;s12;s13;s14;s16;s17;s17;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21577.inp" -scrdir="/scratch/" chk=000271396-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000271396 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 12 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 34.9688527 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 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 3 0 0 2 0 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 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| 0.000195 0.000042 0.039206 0.010608 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.375985e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1789.2853950146 256 588 256 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.08269999999976 AuxInfo=1/0/N:17,10,21,18,19,13,14,12,16,11,9,8,20,15,7,6,2,1,5,4,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:36ClClOO1NCC3C3C3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s6;s5;s7;s3;s8;s8;s9;s9;s1s11;s12;s10;s13;s14;s2s15s16;s18s19;s6;s5;s10;s10;s11;s12;s13;s14;s16;s17;s17;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.303800 0.000000 6.156718 7.863115 0.000000 7.629041 8.436400 3.264770 0.000000 5.241273 6.066599 2.469265 2.645952 0.000000 5.588383 7.057251 1.485993 2.433805 1.436119 0.000000 6.981366 8.268220 2.378513 1.265774 2.435058 1.561746 0.000000 4.104859 4.667357 3.501243 3.918050 1.400312 2.538561 3.709172 0.000000 7.743309 9.395211 3.056173 2.413743 3.810876 2.631019 1.487296 4.987284 0.000000 5.430525 7.311754 1.480525 4.594745 3.023892 2.489355 3.765181 3.551099 4.445394 0.000000 2.765419 4.137758 3.832181 4.950360 2.479122 3.045267 4.432209 1.423740 5.452941 3.505544 0.000000 4.621390 4.106564 4.747496 4.578468 2.435294 3.796446 4.713898 1.426872 6.090948 4.782784 2.447152 0.000000 7.495050 9.600175 3.088746 3.702277 4.417273 3.021345 2.550322 5.428981 1.422094 4.213245 5.547981 6.707646 0.000000 9.010370 10.489004 4.375382 2.843832 4.909506 3.919795 2.497022 6.108656 1.423563 5.810527 6.697788 7.057148 2.457082 0.000000 1.815641 2.823672 5.204012 6.224052 3.751716 4.446857 5.789654 2.453283 6.801282 4.698402 1.407619 2.806235 6.863077 8.010794 0.000000 4.116833 2.788905 5.905063 5.938761 3.726982 4.990240 6.009907 2.462370 7.322346 5.705749 2.821640 1.404878 7.826155 8.315346 2.427654 0.000000 6.658804 8.583122 2.418253 5.561516 4.385155 3.788497 4.773416 4.997754 5.236515 1.527420 4.975683 6.128936 4.870998 6.504128 6.077007 7.041346 0.000000 8.562363 10.831823 4.406979 4.866327 5.817515 4.428976 3.832932 6.798912 2.453572 5.440271 6.831961 8.076068 1.409940 2.827887 8.095054 9.164467 5.900102 0.000000 9.913047 11.624284 5.385750 4.250503 6.198006 5.083064 3.797678 7.351073 2.455935 6.750908 7.792236 8.366792 2.833166 1.407291 9.085948 9.583512 7.304315 2.453192 0.000000 2.813012 1.812410 6.110126 6.660433 4.254884 5.267570 6.478075 2.855195 7.642871 5.685481 2.455404 2.447412 7.906693 8.750625 1.408220 1.412376 7.033265 9.185496 9.918815 0.000000 9.712601 11.781370 5.400255 5.087556 6.580879 5.289289 4.319982 7.649522 2.833609 6.596379 7.851132 8.817232 2.448474 2.444925 9.123958 9.964710 7.044989 1.415019 1.416798 10.114584 0.000000 4.925205 6.765548 2.124907 3.235950 2.097512 1.111542 2.218279 2.690365 2.848228 2.767228 2.700850 4.056511 2.859323 4.181727 4.041852 5.046690 4.149682 4.179125 5.172915 5.054754 5.172278 0.000000 6.144029 6.583633 2.982919 2.145587 1.027180 2.069475 2.445403 2.090437 3.930324 3.735534 3.386008 2.598027 4.808752 4.805599 4.542440 3.997996 4.926782 6.180008 6.176484 4.804560 6.762164 2.922114 0.000000 4.724270 7.023916 2.127407 5.121911 3.420190 2.767744 4.137609 3.680369 4.636495 1.113141 3.214165 5.010218 4.148109 6.054583 4.311455 5.764945 2.189903 5.286277 6.881858 5.488483 6.558561 2.579709 4.303757 0.000000 5.049903 6.526308 2.124282 4.701790 2.680635 2.719751 4.101958 2.944191 5.065646 1.107719 3.028543 3.994174 5.054896 6.393502 4.107210 4.855120 2.188738 6.360375 7.466060 4.917430 7.453747 3.110300 3.356983 1.802569 0.000000 2.843179 4.976290 3.373388 5.007070 2.763600 2.783017 4.234549 2.201100 5.020617 2.970173 1.091927 3.452102 4.861080 6.348530 2.152850 3.912849 4.419365 6.077060 7.319025 3.428270 7.203378 2.173752 3.778826 2.404476 2.818122 0.000000 5.716940 4.953821 5.016861 4.286581 2.661729 4.084346 4.709175 2.187701 6.157261 5.253129 3.443438 1.095571 6.969620 6.969992 3.901732 2.165270 6.501022 8.338346 8.337201 3.434887 8.945377 4.566532 2.379197 5.660748 4.470356 4.368869 0.000000 6.673823 8.958721 2.494799 4.038002 4.068271 2.643763 2.782219 4.940280 2.183225 3.346783 4.867350 6.307293 1.093727 3.448526 6.161538 7.345875 4.044392 2.174384 3.926251 7.297056 3.439193 2.320928 4.650734 3.134774 4.254677 4.064622 6.700707 0.000000 9.385454 10.532979 4.806586 2.490708 4.934671 4.218395 2.667344 6.150145 2.169117 6.274590 6.935004 6.910048 3.439408 1.094973 8.217236 8.200762 7.014134 3.922596 2.186603 8.796999 3.446771 4.644805 4.613122 6.635226 6.707223 6.751038 6.663437 4.340141 0.000000 4.980214 2.898923 6.856770 6.617260 4.605212 5.939724 6.844185 3.453613 8.198643 6.687106 3.915590 2.171670 8.797324 9.105921 3.417348 1.093964 7.969513 10.138546 10.405467 2.167616 10.874139 6.068256 4.697025 6.812344 5.784104 5.006679 2.494012 8.367649 8.890759 0.000000 6.532604 8.502399 3.391274 6.550197 5.078233 4.637873 5.769046 5.445827 6.265738 2.172095 5.236068 6.506965 5.819227 7.566661 6.146289 7.246603 1.105275 6.807645 8.348024 7.100630 8.016326 4.879124 5.685278 2.533750 2.536600 4.689274 6.969880 4.908140 8.088253 8.157242 0.000000 7.417373 9.015800 2.669594 5.418761 4.498875 4.056576 4.837158 5.252562 5.406674 2.173914 5.500157 6.235031 5.274721 6.552836 6.628335 7.240379 1.103276 6.324897 7.422226 7.428258 7.325004 4.665270 4.824288 3.105572 2.530077 5.110115 6.431270 4.614717 6.933300 8.083210 1.793232 0.000000 7.210498 9.388081 2.669516 5.780645 4.973206 4.088448 4.863712 5.698955 5.004738 2.179518 5.610102 6.929359 4.415511 6.218764 6.763597 7.880776 1.103739 5.246646 6.831772 7.822603 6.412341 4.333853 5.520154 2.539437 3.106898 4.902351 7.305730 3.613715 6.857939 8.848484 1.793242 1.788421 0.000000 8.643289 11.163908 4.882852 5.834296 6.478313 5.059598 4.720913 7.352307 3.445973 5.683868 7.195437 8.694222 2.174362 3.923015 8.395188 9.703534 6.017072 1.095167 3.444743 9.582887 2.178834 4.670073 6.955869 5.376680 6.680239 6.325337 9.056736 2.503949 5.017725 10.720069 6.813248 6.568721 5.243537 0.000000 10.902432 12.493076 6.391186 4.907141 7.074792 6.051212 4.669414 8.238174 3.448531 7.787548 8.753265 9.165961 3.928347 2.173280 10.029474 10.393155 8.313660 3.445246 1.095185 10.797630 2.181622 6.185371 6.949243 7.957843 8.469669 8.334321 9.052581 5.021375 2.524733 11.160905 9.372805 8.363355 7.841098 4.348865 0.000000 10.578672 12.752325 6.413539 6.160185 7.664259 6.357695 5.415647 8.707549 3.929370 7.549796 8.847029 9.887236 3.440072 3.437159 10.091443 11.011423 7.907447 2.179784 2.181653 11.115962 1.095762 6.185308 7.857540 7.458811 8.451166 8.154633 10.030134 4.342763 4.354942 11.927784 8.845056 8.210463 7.186095 2.508354 2.512340 0.000000 C16H15Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.08269999999976 AuxInfo=1/0/N:17,10,21,18,19,13,14,12,16,11,9,8,20,15,7,6,2,1,5,4,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:36ClClOO1NCC3C3C3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s6;s5;s7;s3;s8;s8;s9;s9;s1s11;s12;s10;s13;s14;s2s15s16;s18s19;s6;s5;s10;s10;s11;s12;s13;s14;s16;s17;s17;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4631336 0.1052583 0.1020438 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= 13530 NPrTT= 67645 LenC2= 11216 LenP2D= 34788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.97D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 238 238 239 239 239 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1742.42298314558 -1742.41817273667 0.004810408910 -1742.64668669755 -0.228513960879 -1742.63345588198 0.013230815567 -1742.75726716899 -0.123811287015 -1742.76304645649 -0.005779287499 -1742.76374945777 -0.000703001280 -1742.76395523738 -0.000205779605 -1742.76396876978 -0.000013532408 -1742.76407383124 -0.000105061456 -1742.76407282135 0.000001009887 -1742.76407426826 -0.000001446906 -1742.76407446776 -0.000000199500 -1742.76407456902 -0.000000101259 -1742.76407457488 -0.000000005857 -1742.76407457522 -0.000000000350 -1742.76407457528 -0.000000000054 -1742.76407457527 0.000000000007 -1742.76407458 18 1.736095765968e+03 -7.681077458156e+03 2.412932222599e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795746. IVT= 218722 IEndB= 218722 NGot= 939524096 MDV= 398215519 LenX= 398215519 LenY= 398149542 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= 32896 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549587867. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 5.83D+02 1.25D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 1.29D+02 2.21D+00. 108 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 6.19D-01 1.19D-01. 108 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 6.99D-04 2.81D-03. 83 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 1.49D-07 3.51D-05. 13 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 1.22D-11 2.86D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 2.93D-15 4.67D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 531 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.221 5.193 186.682 -10.238 -37.205 151.498 497.190 9.953 371.356 -16.839 -129.192 287.858 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3155.900S 2018-03-15T23:55:18.000+01:00 -100.70973 -100.70549 -18.78015 -18.77460 -14.02882 -10.01071 -10.00467 -9.98043 -9.97248 -9.97005 -9.95183 -9.93796 -9.93295 -9.93133 -9.92990 -9.92831 -9.92779 -9.92745 -9.92585 -9.92160 -9.89317 -9.18869 -9.18440 -7.01474 -7.01052 -7.00067 -7.00012 -6.99625 -6.99588 -0.97952 -0.94453 -0.87036 -0.82712 -0.79987 -0.77734 -0.76159 -0.72062 -0.70120 -0.69648 -0.68770 -0.67249 -0.63576 -0.59218 -0.57658 -0.56543 -0.55846 -0.54940 -0.51954 -0.50306 -0.48117 -0.46815 -0.45912 -0.44558 -0.43566 -0.42693 -0.42207 -0.41160 -0.40750 -0.40047 -0.39661 -0.39436 -0.38213 -0.37476 -0.36953 -0.35779 -0.35109 -0.34508 -0.33575 -0.33440 -0.33229 -0.32554 -0.31959 -0.31809 -0.29828 -0.28903 -0.28137 -0.26261 -0.25679 -0.25113 -0.24814 -0.23331 -0.23206 -0.22574 -0.18942 -0.11716 -0.05800 -0.05719 -0.04375 -0.04153 -0.02460 0.01493 0.05766 0.06673 0.07649 0.08199 0.08600 0.08990 0.09646 0.10293 0.11434 0.11593 0.12193 0.13029 0.13843 0.14324 0.14567 0.14987 0.16074 0.16836 0.17194 0.18076 0.18813 0.18915 0.19270 0.19523 0.20318 0.21180 0.22022 0.24234 0.25165 0.25630 0.25846 0.26346 0.26507 0.27079 0.27569 0.28170 0.28741 0.29302 0.29743 0.30985 0.31602 0.32081 0.32534 0.33212 0.33798 0.34497 0.34990 0.35328 0.36355 0.36473 0.36589 0.36978 0.37546 0.37845 0.38139 0.38377 0.39288 0.39573 0.40610 0.40930 0.41068 0.41449 0.43009 0.43387 0.44058 0.44446 0.45185 0.46967 0.48388 0.49986 0.50712 0.51323 0.51974 0.52577 0.56165 0.57025 0.57852 0.59201 0.59906 0.60318 0.61488 0.61960 0.64588 0.65075 0.65817 0.66933 0.68605 0.69196 0.71248 0.71779 0.72487 0.73455 0.76681 0.79879 0.81707 0.82345 0.83597 0.84547 0.86718 0.87867 0.89093 0.90398 0.90846 0.91219 0.92072 0.93607 0.94493 0.94790 0.96506 0.98539 0.99230 1.01708 1.03036 1.04001 1.05689 1.07346 1.07549 1.08660 1.11970 1.12795 1.14282 1.16069 1.17041 1.19259 1.21444 1.22907 1.23723 1.28276 1.30151 1.31313 1.36419 1.42680 1.47374 1.52531 1.66250 1.76546 5.85459 5.85681 5.89092 5.89761 5.91899 5.95597 8.75558 8.90783 22.25069 22.30616 22.47543 22.50374 22.51281 22.53395 22.55981 22.57438 22.59283 22.62197 22.62904 22.66098 22.67017 22.68018 22.75661 22.76548 31.54159 41.51975 41.53085 217.65216 217.82117 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl O O N C 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 -0.030015 -0.020343 -0.261875 -0.225301 -0.433518 -0.191858 0.090711 0.536920 0.300966 -0.197881 -0.318984 -0.456795 -0.312254 -0.335417 -0.067998 -0.171792 -0.682078 -0.250360 -0.231702 -0.153139 -0.219155 0.222765 0.334289 0.178261 0.227493 0.258147 0.238293 0.268442 0.276154 0.255092 0.208753 0.233777 0.223354 0.233798 0.236728 0.236522 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O O N C C C C C C C C C C C C C C C C -0.030015 -0.020343 -0.261875 -0.225301 -0.099229 0.030906 0.090711 0.536920 0.300966 0.207872 -0.060836 -0.218502 -0.043811 -0.059264 -0.067998 0.083300 -0.016195 -0.016562 0.005026 -0.153139 0.017367 0.00000 1.67125736e+00 3.88711556e-01 -1.32868227e-01 3.05221169e+02 5.19296373e+00 1.86682276e+02 -1.02383676e+01 -3.72053011e+01 1.51497717e+02 -3.5690 -0.0023 -0.0009 -0.0006 2.4459 5.6858 20.8167 26.4093 41.5916 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7875 26.3099 41.5036 46.9224 49.0965 81.1945 83.9746 108.7487 117.3251 142.8439 160.2449 174.1909 182.8200 214.1031 238.0744 253.3821 276.3106 300.6662 329.1729 350.2779 399.0556 411.7591 417.3322 426.2704 435.6867 468.6044 499.4427 556.1347 571.6014 613.3087 633.3758 644.4799 664.6695 672.9040 680.3391 691.2499 695.3858 775.4721 804.4258 807.9813 822.0883 830.9135 852.2227 857.1209 919.4382 928.2842 936.8598 947.0157 981.6130 988.6970 989.8288 991.9714 1009.9634 1028.8040 1034.1092 1088.2827 1111.9705 1118.6144 1127.1180 1130.1530 1159.6068 1175.4936 1190.5397 1221.6889 1246.2297 1250.9206 1284.3178 1291.0597 1318.8721 1342.0547 1362.3857 1374.2651 1390.3728 1394.8978 1407.8960 1437.8858 1460.1109 1467.8583 1477.3517 1480.8531 1488.0051 1505.0966 1563.7352 1578.7639 1601.2859 1612.6174 1615.2794 2930.1019 2954.9796 2994.4811 3015.6924 3092.4968 3102.7620 3132.7336 3139.9569 3144.1185 3155.7813 3165.8777 3170.7043 3174.6629 3177.1997 3463.9730 7.7001 7.1576 4.7041 4.2539 4.7515 5.5837 1.7866 8.0487 5.2293 5.8522 4.9487 7.7598 11.5532 6.4401 1.1989 5.2852 5.1120 6.6414 5.5785 5.5047 2.7858 7.0055 6.4808 4.8236 3.0441 5.9602 4.5983 3.0247 4.6510 6.2822 3.6844 2.5843 3.6344 5.0469 2.9279 2.0295 3.5379 2.0715 1.4538 3.2952 1.1691 1.6800 1.4309 2.8796 3.9175 3.3933 1.3525 1.6923 4.1205 1.6807 4.4089 3.8786 1.3590 2.0187 3.2821 1.5711 2.2781 2.0308 3.1107 1.4607 1.5499 1.0622 1.1364 1.7038 1.3702 1.2039 2.2572 1.7182 1.3267 1.6317 1.4864 2.5706 9.0785 1.2628 4.4950 2.2850 1.0409 2.1833 1.0576 2.3044 1.0769 2.3603 7.5680 4.6535 5.7887 6.3439 6.9249 1.0629 1.0822 1.0358 1.0984 1.0991 1.1011 1.0856 1.0894 1.0887 1.0931 1.0963 1.0954 1.1002 1.0914 1.0752 0.0020 0.0029 0.0048 0.0055 0.0067 0.0217 0.0074 0.0561 0.0424 0.0704 0.0749 0.1387 0.2275 0.1739 0.0400 0.1999 0.2299 0.3537 0.3561 0.3979 0.2614 0.6998 0.6650 0.5164 0.3404 0.7711 0.6758 0.5512 0.8953 1.3923 0.8708 0.6324 0.9460 1.3464 0.7985 0.5714 1.0080 0.7339 0.5543 1.2674 0.4655 0.6834 0.6123 1.2464 1.9512 1.7228 0.6994 0.8942 2.3393 0.9680 2.5451 2.2486 0.8167 1.2589 2.0679 1.0963 1.6596 1.4972 2.3283 1.0992 1.2280 0.8648 0.9490 1.4983 1.2538 1.1100 2.1937 1.6874 1.3597 1.7315 1.6255 2.8604 10.3402 1.4477 5.2495 2.7835 1.3074 2.7716 1.3600 2.9774 1.4048 3.1502 10.9033 6.8338 8.7452 9.7200 10.6454 5.3764 5.5675 5.4724 5.8857 6.1932 6.2457 6.2771 6.3281 6.3410 6.4138 6.4740 6.4882 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