Gaussian 09 GINC-KIMIK2073 CBGUSER 000295292 EM64L-G09RevD.01 23-Apr-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 275.6256999999998 0 1 AuxInfo=1/0/N:19,14,12,13,8,9,17,18,15,16,20,10,6,7,11,1,5,4,3,2/E:(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:35ClOO1NNC3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s6;s7;s5;s3s4s5;s8;s9s12;s2;s10;s10;s15;s16;s14;s1s17s18;s4;s8;s9;s12;s13;s5;s14;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20213.inp" -scrdir="/scratch/" chk=000295292.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295292 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 8 8 9 9 10 10 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 7 14 11 6 11 21 10 11 26 7 8 9 12 22 13 23 15 16 13 24 25 19 27 28 17 29 18 30 20 31 20 32 33 34 35 1.7248 1.3811 1.4647 1.2177 1.4302 1.4109 1.0252 1.4287 1.4254 1.0208 1.4321 1.3956 1.3911 1.4033 1.0973 1.4044 1.0852 1.4133 1.4079 1.3911 1.0892 1.089 1.5155 1.1037 1.1037 1.3943 1.0874 1.3935 1.0975 1.3968 1.0906 1.3978 1.0914 1.0987 1.0987 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 10 10 11 4 4 7 2 2 6 6 6 12 7 7 13 5 5 15 3 3 4 8 8 13 9 9 12 2 2 2 19 19 27 10 10 17 10 10 18 15 15 20 16 16 20 14 14 14 33 33 34 1 1 17 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 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 14 11 21 21 11 26 26 7 8 8 6 9 9 12 22 22 13 23 23 15 16 16 4 5 5 13 24 24 12 25 25 19 27 28 27 28 28 17 29 29 18 30 30 20 31 31 20 32 32 33 34 35 34 35 35 17 18 18 117.9057 124.1369 114.8745 120.9886 124.7983 115.7068 119.4949 117.0075 124.3438 118.6487 113.0865 125.7798 121.1337 120.0091 120.2344 119.7565 118.9962 121.5037 119.5 116.7619 122.8546 120.3835 124.0829 123.2241 112.6929 120.7344 118.9942 120.2715 120.4779 119.2402 120.2819 103.1304 108.2513 108.2525 112.9157 112.9155 110.89 119.7067 120.9242 119.3691 119.6369 120.5032 119.8598 119.1559 120.3628 120.4813 119.3631 120.1835 120.4534 111.4238 111.424 111.1933 106.9182 107.8389 107.8387 119.0705 119.1756 121.7539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 7 7 7 11 11 21 21 6 6 21 21 11 11 26 26 10 10 26 26 4 4 8 8 4 4 7 7 2 2 6 6 6 6 22 22 7 7 23 23 5 5 16 16 5 5 15 15 8 8 24 24 2 2 2 27 27 27 28 28 28 10 10 29 29 10 10 30 30 15 15 31 31 16 16 32 32 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 14 14 14 6 6 6 6 11 11 11 11 10 10 10 10 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 13 13 13 13 19 19 19 19 19 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 6 9 19 27 28 7 8 7 8 3 5 3 5 15 16 15 16 3 4 3 4 2 9 2 9 12 22 12 22 13 23 13 23 13 24 13 24 12 25 12 25 17 29 17 29 18 30 18 30 9 25 9 25 33 34 35 33 34 35 33 34 35 20 31 20 31 20 32 20 32 1 18 1 18 1 17 1 17 -179.9901 0.0129 179.9915 -60.145 60.1276 179.9406 -0.0643 -0.0285 179.9665 0.0388 -179.9637 -179.9938 0.0037 -179.9899 0.0103 0.0226 -179.9771 0.0293 -179.9683 -179.9837 0.0188 -0.0003 179.9968 -179.9957 0.0014 -179.9967 0.006 -0.0017 -179.999 179.997 -0.0032 0.0003 -180.0 0.0004 179.9997 179.9977 -0.0029 -0.0016 179.9977 179.9986 -0.0021 -179.9977 0.0034 0.0021 -179.9969 179.9976 -0.0049 -0.0021 179.9954 0.0013 -179.998 -179.998 0.0027 59.658 -59.6675 179.9953 -56.9421 -176.2675 63.3953 176.2593 56.9339 -63.4033 -0.0003 -180.0 179.9987 -0.001 0.0005 -179.9996 -179.9971 0.0028 179.9987 -0.0014 -0.0016 179.9983 -179.9988 0.0013 0.0013 -179.9986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 182 210 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= 9726 LenP2D= 30773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.44D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00560 0.00834 0.01130 0.01295 0.01324 0.01338 0.01416 0.01493 0.01738 0.01762 0.01860 0.01935 0.01966 0.01974 0.02037 0.02072 0.02083 0.02094 0.02108 0.02116 0.02122 0.02124 0.02136 0.02145 0.02148 0.02151 0.02161 0.05311 0.05412 0.05625 0.05679 0.05801 0.10846 0.13517 0.13893 0.15355 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16016 0.16057 0.16196 0.18955 0.21851 0.22005 0.22325 0.22473 0.22630 0.23021 0.23318 0.24505 0.24885 0.24980 0.25000 0.25055 0.26389 0.28652 0.30929 0.33236 0.33278 0.33355 0.33576 0.33781 0.33829 0.34017 0.34252 0.34711 0.34898 0.34913 0.35007 0.35198 0.35408 0.35523 0.36962 0.40140 0.40664 0.41272 0.41549 0.41693 0.42841 0.43554 0.43665 0.44208 0.44427 0.45407 0.45574 0.46081 0.46267 0.46751 0.47777 0.49751 0.50811 0.59142 0.87391 RFO step: Lambda=-1.23405503D-06. 1 2 3 0.00209775 0.00000278 0.00000000 0.00000086 0.00000037 0.00000037 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 D77 D78 3.45247 2.67308 2.78824 2.39314 2.67833 2.64280 1.93762 2.68310 2.66478 1.93167 2.70343 2.67256 2.65953 2.67286 2.06208 2.67655 2.06673 2.68839 2.68745 2.66498 2.06914 2.06915 2.88397 2.09522 2.09525 2.66270 2.07410 2.66670 2.06154 2.66023 2.06634 2.65865 2.06715 2.08537 2.08538 2.08808 2.05999 2.22190 1.96528 2.09599 2.22878 2.00451 2.04989 2.01431 2.18972 2.07916 1.98749 2.18428 2.11141 2.08930 2.07336 2.12053 2.08313 2.10869 2.09136 2.04563 2.15586 2.08169 2.16991 2.16075 1.95252 2.10878 2.07902 2.09538 2.09458 2.08594 2.10266 1.87210 1.90305 1.90302 1.94397 1.94358 1.89734 2.11005 2.09651 2.07663 2.09097 2.08357 2.10864 2.07395 2.10350 2.10573 2.09185 2.09122 2.10011 1.93479 1.93434 1.91826 1.89681 1.88924 1.88919 2.07898 2.08635 2.11785 -3.14018 0.00127 3.13956 -1.03637 1.03280 3.13388 -0.00810 -0.00274 3.13847 -0.00180 3.13742 3.13449 -0.00948 3.13501 -0.00780 -0.00679 3.13358 -0.00890 3.13506 3.13291 -0.00632 -0.00078 3.14094 3.14117 -0.00029 -3.14096 0.00128 0.00024 -3.14071 -3.14128 0.00016 0.00016 -3.14159 -0.00006 3.14156 3.14086 -0.00070 0.00002 -3.14153 -3.14142 0.00022 3.14019 -0.00177 -0.00024 3.14099 -3.14025 0.00155 0.00010 -3.14129 -0.00007 3.14148 3.14149 -0.00015 1.05588 -1.05200 -3.13948 -1.02527 -3.13314 1.06256 3.13676 1.02888 -1.05861 0.00026 3.14132 -3.14098 0.00008 0.00001 -3.14159 3.14140 -0.00020 3.14092 -0.00014 -0.00014 -3.14120 -3.14106 0.00001 0.00055 -3.14157 -0.00003 -0.00016 -0.00001 -0.00023 0.00006 0.00019 -0.00001 -0.00014 -0.00004 -0.00002 -0.00013 0.00003 0.00011 0.00015 -0.00005 0.00004 0.00005 0.00005 -0.00004 0.00006 0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00005 0.00004 -0.00002 0.00003 0.00016 0.00005 0.00014 0.00005 0.00006 0.00006 -0.00002 -0.00008 0.00020 -0.00007 -0.00012 -0.00024 0.00012 0.00013 -0.00024 0.00026 -0.00002 -0.00014 0.00008 0.00006 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00013 -0.00020 0.00007 0.00020 -0.00017 -0.00002 0.00000 0.00000 0.00000 -0.00006 0.00002 0.00004 -0.00007 0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00004 0.00004 0.00000 -0.00002 0.00003 -0.00001 0.00005 -0.00003 -0.00002 0.00004 -0.00002 -0.00003 0.00001 0.00001 -0.00006 0.00000 0.00002 0.00002 0.00007 0.00003 -0.00010 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00007 0.00006 -0.00009 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00005 -0.00008 0.00005 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 -0.00050 -0.00011 0.00057 -0.00004 -0.00005 0.00013 0.00000 -0.00044 -0.00004 0.00000 0.00008 -0.00005 0.00006 0.00014 -0.00006 0.00004 0.00008 0.00009 0.00000 0.00001 0.00003 0.00001 -0.00003 -0.00004 -0.00004 -0.00023 0.00008 -0.00010 0.00001 0.00025 0.00013 0.00013 0.00014 0.00002 0.00001 0.00004 -0.00024 0.00031 0.00003 -0.00034 -0.00040 0.00039 0.00002 -0.00018 0.00022 -0.00004 -0.00011 0.00017 -0.00005 0.00007 0.00014 -0.00021 0.00013 -0.00005 -0.00008 0.00035 -0.00016 -0.00019 0.00026 -0.00025 -0.00001 0.00000 -0.00015 0.00015 -0.00010 -0.00008 0.00018 -0.00004 -0.00019 -0.00020 0.00016 0.00017 0.00007 0.00008 0.00008 -0.00016 0.00001 0.00032 -0.00033 0.00031 -0.00022 -0.00008 0.00037 -0.00026 -0.00011 0.00000 0.00005 -0.00035 0.00020 0.00005 0.00005 0.00033 0.00025 -0.00058 -0.00024 -0.00024 0.00015 0.00022 0.00008 0.00044 0.00052 0.00008 0.00016 -0.00043 0.00167 -0.00004 0.00205 0.00075 0.00089 0.00027 0.00040 0.00153 -0.00055 0.00203 -0.00006 0.00008 0.00008 0.00001 0.00001 -0.00010 -0.00022 -0.00002 -0.00014 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00014 0.00011 -0.00001 0.00001 -0.00002 0.00000 0.00019 0.00021 0.00006 0.00008 -0.00018 -0.00031 -0.00004 -0.00017 0.00000 -0.00002 0.00003 0.00001 0.00002 -0.00026 -0.00013 0.00018 -0.00011 0.00002 -0.00014 -0.00043 -0.00030 -0.00003 -0.00001 -0.00005 -0.00003 -0.00001 0.00000 0.00012 0.00013 0.00000 -0.00002 -0.00002 -0.00004 0.00002 0.00004 0.00001 0.00003 0.00015 -0.00024 -0.00056 -0.00030 0.00005 0.00023 -0.00003 0.00036 0.00021 -0.00005 -0.00028 0.00002 0.00013 0.00019 -0.00003 0.00011 0.00004 0.00002 -0.00006 0.00012 0.00003 0.00007 -0.00004 0.00005 0.00005 0.00022 0.00001 0.00012 0.00001 0.00008 0.00000 0.00019 -0.00003 0.00015 0.00015 -0.00010 0.00005 0.00001 -0.00009 0.00008 -0.00012 -0.00026 0.00037 -0.00041 0.00038 0.00002 -0.00020 0.00007 0.00013 -0.00003 0.00003 0.00000 -0.00007 0.00002 0.00005 -0.00014 -0.00018 0.00031 0.00011 0.00007 -0.00018 0.00001 0.00013 -0.00014 -0.00006 0.00014 -0.00008 -0.00030 0.00022 0.00022 -0.00009 -0.00009 0.00005 -0.00022 0.00007 0.00015 -0.00009 -0.00013 0.00022 -0.00002 0.00008 -0.00005 -0.00012 0.00018 -0.00007 0.00002 -0.00002 0.00014 -0.00021 0.00003 0.00003 -0.00005 -0.00009 0.00013 0.00049 0.00044 -0.00035 -0.00051 -0.00019 -0.00082 -0.00095 0.00015 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0.00024 0.00008 0.00004 0.00017 -0.00021 0.00006 -0.00003 -0.00003 0.00021 -0.00034 0.00012 0.00037 -0.00018 -0.00019 0.00001 -0.00002 0.00002 -0.00016 0.00006 0.00010 -0.00033 0.00003 0.00003 0.00007 0.00008 0.00011 -0.00013 0.00014 -0.00001 -0.00008 0.00019 -0.00011 0.00028 -0.00015 -0.00014 0.00025 -0.00008 -0.00018 0.00003 0.00003 -0.00021 -0.00001 0.00008 0.00008 0.00028 0.00016 -0.00045 0.00025 0.00020 -0.00019 -0.00028 -0.00011 -0.00039 -0.00044 0.00022 0.00017 -0.00164 0.00079 -0.00229 0.00015 -0.00033 -0.00038 -0.00011 -0.00016 0.00058 -0.00184 0.00035 -0.00207 -0.00012 -0.00007 -0.00007 -0.00002 0.00011 0.00014 0.00005 0.00009 0.00003 0.00001 -0.00003 -0.00004 -0.00004 -0.00002 -0.00008 -0.00006 0.00004 0.00000 0.00005 0.00001 -0.00008 -0.00010 -0.00003 -0.00005 0.00009 0.00019 0.00004 0.00014 0.00000 0.00004 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00014 0.00012 0.00013 -0.00011 -0.00013 -0.00012 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00012 -0.00011 0.00003 0.00004 0.00004 0.00005 -0.00002 -0.00003 -0.00002 -0.00003 3.45212 2.67273 2.78824 2.39281 2.67833 2.64316 1.93759 2.68301 2.66495 1.93162 2.70323 2.67253 2.65972 2.67318 2.06200 2.67670 2.06686 2.68850 2.68739 2.66511 2.06919 2.06924 2.88389 2.09524 2.09526 2.66268 2.07419 2.66672 2.06156 2.66055 2.06647 2.65897 2.06726 2.08554 2.08555 2.08802 2.05980 2.22222 1.96521 2.09573 2.22826 2.00465 2.05028 2.01372 2.19032 2.07914 1.98718 2.18452 2.11149 2.08934 2.07353 2.12032 2.08319 2.10866 2.09133 2.04584 2.15553 2.08182 2.17029 2.16057 1.95233 2.10879 2.07900 2.09540 2.09442 2.08600 2.10277 1.87177 1.90309 1.90304 1.94404 1.94367 1.89745 2.10992 2.09665 2.07662 2.09089 2.08376 2.10853 2.07424 2.10335 2.10560 2.09210 2.09115 2.09994 1.93482 1.93437 1.91805 1.89680 1.88932 1.88927 2.07927 2.08651 2.11741 -3.13993 0.00147 3.13937 -1.03666 1.03269 3.13350 -0.00853 -0.00252 3.13864 -0.00344 3.13821 3.13220 -0.00933 3.13468 -0.00818 -0.00690 3.13342 -0.00832 3.13322 3.13326 -0.00839 -0.00090 3.14088 3.14110 -0.00031 -3.14085 0.00143 0.00029 -3.14062 -3.14125 0.00017 0.00013 3.14156 -0.00011 3.14154 3.14078 -0.00076 0.00006 -3.14153 -3.14137 0.00023 3.14011 -0.00187 -0.00027 3.14094 -3.14016 0.00174 0.00014 -3.14115 -0.00007 3.14152 3.14147 -0.00013 1.05590 -1.05200 -3.13947 -1.02512 -3.13302 1.06269 3.13665 1.02875 -1.05872 0.00025 3.14130 -3.14096 0.00008 0.00000 3.14159 3.14128 -0.00032 3.14095 -0.00011 -0.00010 -3.14116 -3.14107 -0.00002 0.00052 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000261 0.000068 0.007865 0.002099 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.143112e-06 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 8 8 9 9 10 10 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 7 14 11 6 11 21 10 11 26 7 8 9 12 22 13 23 15 16 13 24 25 19 27 28 17 29 18 30 20 31 20 32 33 34 35 1.827 1.4145 1.4755 1.2664 1.4173 1.3985 1.0253 1.4198 1.4101 1.0222 1.4306 1.4143 1.4074 1.4144 1.0912 1.4164 1.0937 1.4226 1.4221 1.4102 1.0949 1.0949 1.5261 1.1087 1.1088 1.409 1.0976 1.4112 1.0909 1.4077 1.0935 1.4069 1.0939 1.1035 1.1035 1.105 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 11 10 10 11 4 4 7 2 2 6 6 6 12 7 7 13 5 5 15 3 3 4 8 8 13 9 9 12 2 2 2 19 19 27 10 10 17 10 10 18 15 15 20 16 16 20 14 14 14 33 33 34 1 1 17 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 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 14 11 21 21 11 26 26 7 8 8 6 9 9 12 22 22 13 23 23 15 16 16 4 5 5 13 24 24 12 25 25 19 27 28 27 28 28 17 29 29 18 30 30 20 31 31 20 32 32 33 34 35 34 35 35 17 18 18 118.0289 127.3056 112.6023 120.0915 127.6996 114.8501 117.4503 115.4112 125.4615 119.1273 113.875 125.1501 120.9749 119.708 118.7947 121.4973 119.3546 120.8193 119.8261 117.206 123.5219 119.2721 124.3269 123.8016 111.8714 120.8245 119.1191 120.0564 120.0107 119.5156 120.4737 107.2634 109.0368 109.0348 111.3814 111.3592 108.7097 120.897 120.1211 118.9819 119.8039 119.3797 120.8163 118.8288 120.5216 120.6496 119.8542 119.8182 120.3276 110.8554 110.8297 109.908 108.679 108.2452 108.2426 119.117 119.5391 121.3439 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 14 14 7 7 7 11 11 21 21 6 6 21 21 11 11 26 26 10 10 26 26 4 4 8 8 4 4 7 7 2 2 6 6 6 6 22 22 7 7 23 23 5 5 16 16 5 5 15 15 8 8 24 24 2 2 2 27 27 27 28 28 28 10 10 29 29 10 10 30 30 15 15 31 31 16 16 32 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 14 14 14 6 6 6 6 11 11 11 11 10 10 10 10 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 13 13 13 13 19 19 19 19 19 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 6 9 19 27 28 7 8 7 8 3 5 3 5 15 16 15 16 3 4 3 4 2 9 2 9 12 22 12 22 13 23 13 23 13 24 13 24 12 25 12 25 17 29 17 29 18 30 18 30 9 25 9 25 33 34 35 33 34 35 33 34 35 20 31 20 31 20 32 20 32 1 18 1 18 1 17 1 -179.9191 0.0727 179.8838 -59.3799 59.1751 179.5582 -0.4639 -0.157 179.8209 -0.103 179.7608 179.5931 -0.5431 179.6229 -0.447 -0.3892 179.5409 -0.5099 179.6254 179.5024 -0.3622 -0.0449 179.9629 179.9757 -0.0165 -179.9635 0.0735 0.0136 -179.9494 -179.9822 0.0091 0.0091 180.0004 -0.0037 179.9981 179.9583 -0.0399 0.0011 -179.9962 -179.9903 0.0124 179.9194 -0.1012 -0.0138 179.9656 -179.9228 0.0887 0.0059 -179.9825 -0.0038 179.9934 179.9943 -0.0084 60.4973 -60.2752 -179.8791 -58.7434 -179.5158 60.8802 179.7228 58.9504 -60.6536 0.0148 179.9844 -179.9648 0.0047 0.0005 180.0 179.9889 -0.0117 179.9617 -0.0082 -0.0078 -179.9777 -179.9692 0.0006 0.0313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-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:19,14,12,13,8,9,17,18,15,16,20,10,6,7,11,1,5,4,3,2/E:(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:35ClOO1NNC3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s6;s7;s5;s3s4s5;s8;s9s12;s2;s10;s10;s15;s16;s14;s1s17s18;s4;s8;s9;s12;s13;s5;s14;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.596195 0.000000 6.774581 4.881397 0.000000 8.191584 2.623119 2.323591 0.000000 5.927080 4.670976 2.327362 2.361010 0.000000 9.387316 2.347220 2.901218 1.430224 3.725726 0.000000 10.626632 1.381114 4.316924 2.440611 4.785120 1.432077 0.000000 9.575485 3.634623 2.802664 2.499090 4.414534 1.395616 2.432083 0.000000 11.843050 2.467602 5.291793 3.730995 6.091974 2.458832 1.391055 2.820621 0.000000 4.499992 6.099622 2.912026 3.725799 1.428651 5.013967 6.166008 5.485862 7.436099 0.000000 6.882035 4.027118 1.217679 1.410938 1.425422 2.510205 3.771216 3.009390 4.961521 2.529270 0.000000 10.918057 4.159686 4.150273 3.765140 5.807956 2.424045 2.784361 1.403298 2.426817 6.887401 4.410310 0.000000 11.966213 3.715846 5.213049 4.240105 6.515207 2.812278 2.408606 2.428960 1.404396 7.738911 5.209886 1.391133 0.000000 11.935501 1.464690 6.343522 4.084371 6.036672 3.705205 2.438505 4.866637 2.884698 7.459921 5.482940 5.093227 4.287345 0.000000 3.989824 6.855770 4.307561 4.764032 2.420087 6.145367 7.153712 6.775299 8.488488 1.413302 3.768623 8.177721 8.933269 8.101988 0.000000 3.992366 6.962207 2.784110 4.396302 2.491123 5.461136 6.773870 5.583307 7.918270 1.407916 3.005954 6.932743 7.977047 8.388845 2.447955 0.000000 2.695804 8.239361 5.268436 6.066642 3.705725 7.408924 8.485288 7.911562 9.797427 2.427843 4.950876 9.311807 10.159447 9.495626 1.394266 2.816350 0.000000 2.698079 8.326459 4.118774 5.781393 3.750125 6.852027 8.167025 6.919520 9.307736 2.421679 4.397753 8.241675 9.330751 9.739544 2.811856 1.393524 2.441317 0.000000 11.786293 2.334671 6.918871 4.596249 6.084585 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2.841710 0.000000 2.802073 8.279781 4.253509 5.832300 3.775409 6.972396 8.223273 7.177793 9.440334 2.451282 4.475796 8.547853 9.580964 9.672983 2.819185 1.411156 2.453876 0.000000 11.701596 2.417144 7.061451 4.711410 6.042270 4.788750 3.747872 6.109445 4.419412 7.335138 5.945484 6.534728 5.826537 1.526130 7.597597 8.545278 8.966239 9.780478 0.000000 1.826966 8.752202 5.311254 6.503975 4.236520 7.775190 8.907898 8.178496 10.207146 2.818385 5.254940 9.580186 10.506010 10.059740 2.424874 2.438711 1.407731 1.406896 9.954025 0.000000 8.517305 2.065893 3.261311 1.025345 2.474100 2.043810 2.449771 3.366083 3.856250 3.888924 2.108337 4.488161 4.686245 3.457121 4.641036 4.884221 6.037235 6.222741 3.837203 6.694159 0.000000 9.206039 4.546662 2.219719 2.769220 4.209516 2.162761 3.437418 1.091207 3.934553 5.135761 2.804470 2.191812 3.451746 5.875504 6.491934 5.099298 7.575832 6.419832 6.950157 7.526493 3.761872 0.000000 12.912070 2.790537 6.425647 4.587403 6.872373 3.464405 2.180351 3.937093 1.093668 8.275892 5.915041 3.437245 2.177867 2.613862 9.168445 8.982574 10.552864 10.390726 4.130258 11.087832 4.537727 5.028218 0.000000 11.706686 5.315919 4.737119 4.678107 6.583036 3.433135 3.906574 2.169502 3.440979 7.620649 5.180262 1.094941 2.175883 6.229232 8.943013 7.611053 10.074161 8.911437 7.625198 10.042131 5.469489 2.517486 4.342219 0.000000 13.340640 4.671215 6.374210 5.345600 7.620527 3.932918 3.427838 3.449063 2.175570 8.894045 6.355723 2.180349 1.094950 4.996170 10.044396 9.233127 11.332199 10.618904 6.519617 11.573407 5.755746 4.360393 2.499769 2.513951 0.000000 6.518966 4.106837 3.244391 2.433910 1.022194 3.845973 4.568430 4.867526 5.966664 2.068974 2.088618 6.196854 6.662343 5.347744 2.522538 3.377490 3.929367 4.520243 5.275806 4.724026 2.138017 4.821738 6.675702 7.034193 7.753172 0.000000 12.470547 2.115071 6.831216 4.588846 6.498282 4.077349 2.753832 5.115578 2.860022 7.893925 5.960028 5.161665 4.215240 1.108744 8.477184 8.888267 9.879872 10.233429 2.189102 10.663471 4.067178 6.106879 2.366521 6.192961 4.745065 5.992456 0.000000 12.463056 2.115056 6.824433 4.588018 6.498041 4.075600 2.752347 5.113184 2.858099 7.890883 5.956483 5.159000 4.212785 1.108757 8.479348 8.878322 9.879552 10.222716 2.188834 10.657185 4.068428 6.104247 2.365187 6.190108 4.742676 5.997870 1.802033 0.000000 4.962205 6.226785 4.904986 4.704248 2.641219 6.121135 6.833712 7.057184 8.237845 2.189905 4.049448 8.424687 8.946229 7.302020 1.097565 3.452258 2.165345 3.916718 6.881953 3.416648 4.385662 6.850578 8.900785 9.201594 10.038154 2.286822 7.969285 7.977960 0.000000 4.983528 6.761691 2.174868 4.166402 2.751337 5.082307 6.436368 5.085632 7.535824 2.175968 2.773426 6.421945 7.525869 8.222779 3.441102 1.090921 3.932598 2.181459 8.620367 3.432770 4.818196 4.264038 8.546296 6.738610 8.534148 3.752773 8.716266 8.702445 4.352015 0.000000 2.928432 8.680290 6.421527 6.896708 4.604014 8.294410 9.173348 9.020183 10.560067 3.455382 5.935928 10.429740 11.128890 9.793692 2.178533 3.935161 1.093459 3.444289 9.360413 2.178712 6.756048 8.590959 11.293770 11.072310 12.222925 4.618127 10.448002 10.450883 2.496241 5.026056 0.000000 2.931870 9.081026 4.688682 6.550130 4.670425 7.571183 8.892371 7.590115 10.034543 3.442650 5.157479 8.904260 10.036345 10.507680 3.913057 2.173271 3.442617 1.093887 10.711175 2.174890 7.051811 6.724385 11.029046 9.142911 11.035452 5.495669 11.038537 11.024119 5.010573 2.513987 4.344659 0.000000 11.223724 2.678142 6.918776 4.628857 5.723393 4.892114 4.025478 6.245259 4.845606 6.956834 5.761765 6.795682 6.209606 2.178529 7.132183 8.206667 8.476591 9.396639 1.103530 9.503162 3.706940 7.006791 4.678617 7.882457 6.964814 4.907957 2.534133 3.107230 6.378803 8.351476 8.829958 10.351988 0.000000 11.211976 2.675929 6.908764 4.624782 5.719512 4.888003 4.022483 6.240824 4.843340 6.949799 5.754665 6.791754 6.206652 2.178208 7.131252 8.192354 8.472787 9.381445 1.103534 9.492623 3.704900 7.001747 4.677591 7.878327 6.962315 4.910919 3.107180 2.534716 6.386217 8.333575 8.830071 10.333104 1.793208 0.000000 12.730580 3.386616 8.147838 5.792896 7.139308 5.769982 4.611706 7.037020 5.047646 8.417236 7.045316 7.321708 6.461928 2.167589 8.623773 9.642678 9.974254 10.865832 1.104966 11.001748 4.937600 7.930438 4.539368 8.395724 7.023431 6.352276 2.534117 2.532331 7.859526 9.725283 10.314397 11.805903 1.789485 1.789458 0.000000 0.6977125 0.1032433 0.0900414 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= 218 218 219 219 219 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 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= 9685 LenP2D= 30582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.05D-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= 218 219 219 219 219 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1299.04641714002 -1298.98025441743 0.066162722591 -1299.31416594299 -0.333911525565 -1299.30593341125 0.008232531749 -1299.41255695785 -0.106623546607 -1299.44622249260 -0.033665534748 -1299.44715538143 -0.000932888832 -1299.44744786370 -0.000292482272 -1299.44747132155 -0.000023457847 -1299.44744088757 0.000030433977 -1299.44744288101 -0.000001993435 -1299.44744173245 0.000001148562 -1299.44744412407 -0.000002391622 -1299.44744418770 -0.000000063635 -1299.44744419017 -0.000000002469 -1299.44744419033 -0.000000000155 -1299.44744419033 -0.000000000005 -1299.44744419 17 1.294847634416e+03 -6.063423164457e+03 1.962367796747e+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. 1.83325674e+00 -2.01288717e+00 -1.04005012e-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 -0.047349865 0.007508466 0.001708600 -0.004773966 -0.009650600 -0.000064900 -0.010449596 0.062921239 0.001739088 0.001531736 0.004096624 0.000045024 0.002667192 0.008515764 0.000082421 -0.006400976 -0.012250868 -0.000072886 -0.016133739 0.008419760 0.000693704 -0.010766149 0.016332383 0.000705558 0.005832239 -0.000141584 -0.000203172 0.018707485 -0.009317000 -0.000817007 0.009754211 -0.070461054 -0.001889026 -0.001936288 0.008451875 0.000254952 0.012524047 0.003308307 -0.000317429 -0.010068059 -0.001585439 0.000302997 0.002744766 0.001445065 -0.000070180 0.008900842 0.014388509 0.000026454 -0.002944174 -0.007323280 -0.000067886 -0.003316664 0.002776916 0.000174183 0.003375688 -0.009399593 -0.000314918 0.023031505 -0.001964352 -0.000783126 0.001128763 0.002227861 0.000030476 0.003999949 -0.004630409 -0.000237144 0.004476791 -0.003813462 -0.000209083 0.000334156 0.003822755 0.000070738 0.003944778 0.001990467 -0.000090038 0.001481755 0.000146502 -0.000039628 0.004383691 -0.001690737 -0.000802623 0.004389870 -0.001669377 0.000433043 0.003051653 -0.005560104 -0.000215988 -0.002631728 -0.005860689 -0.000030599 -0.002011592 -0.001485064 0.000032526 -0.000971818 0.001434626 0.000056860 -0.000478652 0.001478066 -0.004119053 -0.000220970 0.001304780 0.004195111 0.004193116 -0.003766353 -0.000207048 0.070461054 0.011835441 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1299.46139031749 -1299.46143958244 -0.000049264950 -1299.46153209494 -0.000092512507 -1299.46152854057 0.000003554374 -1299.46153555062 -0.000007010051 -1299.46153673961 -0.000001188986 -1299.46153711225 -0.000000372647 -1299.46153711722 -0.000000004965 -1299.46153711742 -0.000000000199 -1299.46153711744 -0.000000000022 -1299.46153712 10 1.294041328606e+03 -6.029748965680e+03 1.945904394156e+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. (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 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 -100.696508 -18.807657 -18.741533 -14.050984 -14.044038 -10.042361 -9.972844 -9.970537 -9.965540 -9.960688 -9.956500 -9.922486 -9.922020 -9.917663 -9.912057 -9.910434 -9.908502 -9.906020 -9.901612 -9.900019 -9.175523 -7.001245 -6.987527 -6.987299 -0.982013 -0.971608 -0.880402 -0.861646 -0.802995 -0.774744 -0.753321 -0.719771 -0.691869 -0.689706 -0.670157 -0.658118 -0.603053 -0.593672 -0.576404 -0.551480 -0.542668 -0.530071 -0.510286 -0.503188 -0.488009 -0.465070 -0.445530 -0.432549 -0.420134 -0.412849 -0.411028 -0.408794 -0.399026 -0.390881 -0.388134 -0.370121 -0.368650 -0.363968 -0.362669 -0.351918 -0.339288 -0.336410 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.97452 1.01048 1.08661 0.92843 1.78196 1.80311 1.80254 0.22894 0.22733 0.22796 0.65856 0.92736 0.91381 0.57270 0.97080 0.98568 1.13229 0.85944 0.93596 0.91389 1.13750 0.98168 1.31969 0.36313 0.20308 0.48737 1.13249 0.85922 0.96966 0.86241 1.29873 1.02232 1.06937 0.43792 0.22718 0.41006 1.15906 0.83120 0.81702 0.74443 0.95744 0.99842 1.18387 0.12740 0.18750 0.48936 1.15909 0.83119 0.81735 0.75135 0.96275 0.97181 1.19598 0.16153 0.15596 0.49606 1.17433 0.81404 0.76110 0.32682 0.81964 0.93454 0.83661 -0.07063 -0.08667 0.20913 1.17439 0.81391 0.76785 0.32089 0.95550 0.74472 0.84819 -0.00943 -0.02962 0.21593 1.17435 0.81408 0.75218 0.54572 0.95815 0.90232 0.76626 0.07874 0.08269 0.23733 1.17431 0.81415 0.74701 0.52095 0.91001 0.92790 0.80312 0.09914 0.04533 0.28506 1.17439 0.81413 0.76671 0.29641 0.80892 0.95354 0.80772 -0.09957 -0.21207 0.19639 1.17445 0.81437 0.78968 0.13155 0.84786 0.85874 0.79236 0.13835 0.03732 0.15117 1.17439 0.81414 0.75209 0.53900 0.90695 0.93884 0.76572 -0.04456 0.13669 0.25198 1.17439 0.81415 0.75147 0.53839 0.93664 0.90352 0.76882 0.10780 0.00841 0.24995 1.17443 0.81420 0.74796 0.60696 0.79549 0.81276 0.96922 0.09397 0.03902 0.17797 1.17433 0.81412 0.74681 0.54801 0.91356 0.91359 0.80155 0.12459 0.13775 0.26832 1.17435 0.81410 0.75281 0.54872 0.92399 0.93388 0.76784 0.02616 0.14219 0.23420 1.17438 0.81411 0.75419 0.51104 0.91903 0.92494 0.77252 0.02944 0.05828 0.22890 1.17439 0.81407 0.75329 0.53539 0.91692 0.93295 0.76477 -0.00801 0.08322 0.23425 1.17422 0.81433 0.72482 0.69224 0.91746 0.86724 0.93534 0.20642 0.12942 0.22841 1.17448 0.81402 0.74810 0.64507 0.74487 0.94977 0.84371 -0.04318 -0.01193 0.25459 0.48632 0.18333 0.50586 0.18698 0.51657 0.23968 0.51554 0.25719 0.51581 0.25877 0.49932 0.20740 0.51431 0.27109 0.51430 0.27108 0.51514 0.26402 0.50390 0.18299 0.51195 0.23495 0.51142 0.23539 0.50869 0.26233 0.50865 0.26218 0.50696 0.27556 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 -0.068634 -0.334020 -0.289356 -0.495707 -0.503071 0.281090 0.197684 -0.311818 -0.326975 0.493422 0.264152 -0.235245 -0.253540 -0.231985 -0.442652 -0.318235 -0.186822 -0.201231 -0.689889 -0.119515 0.330351 0.307161 0.243754 0.227265 0.225427 0.293280 0.214602 0.214623 0.220832 0.313109 0.253104 0.253196 0.228979 0.229176 0.217485 0.00000 2.10110760e+00 -2.08340662e+00 -1.22243404e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3405 -5.2955 -0.3107 7.5273 -127.4246 -108.8086 -130.7087 -5.1830 -0.3612 1.0926 -5.1106 13.5053 -8.3947 -5.1830 -0.3612 1.0926 432.6175 -12.3978 14.7283 66.6365 -39.0316 -5.2962 51.2657 -2.9647 3.0261 0.6826 -13136.2142 -1913.0296 -168.2557 3.9630 198.2425 88.6949 -17.1697 213.4476 -22.5501 -2102.2703 -2241.0759 -395.6593 8.5829 56.2213 7.9755 0 -1299.4615371 8.836E-9 8.404E-5 -3.7996149,10.0408774,-6.2412625,-3.8534599,-0.2685696,0.8122881 C01 [X(C15H15Cl1N2O2)] 2.1011076 -2.0834066 -0.1222434 @ 0.000025663 0.000001514 0.000001923 -0.000104702 0.000124564 -0.000005577 -0.000109826 -0.000254320 0.000129778 0.000198143 -0.000154498 0.000042460 -0.000043835 -0.000042217 0.000085962 0.000017201 0.000018777 0.000016936 -0.000126657 -0.000161038 0.000007963 -0.000090071 -0.000044435 -0.000003164 0.000010414 0.000053277 -0.000003735 0.000035850 0.000014966 0.000013093 -0.000166047 0.000333749 -0.000306419 0.000059861 0.000060935 -0.000000579 0.000080842 0.000027791 -0.000002194 0.000061163 0.000016756 0.000003199 -0.000074108 -0.000044367 -0.000001686 0.000105897 0.000006651 0.000014491 0.000227137 -0.000018485 -0.000009213 0.000187267 -0.000005090 -0.000006676 0.000015108 0.000008373 -0.000003579 -0.000315414 0.000020752 0.000012168 -0.000024639 0.000006411 0.000039979 0.000056502 -0.000010685 0.000005584 0.000040491 -0.000028024 -0.000000913 -0.000003304 0.000024438 0.000001991 0.000028770 0.000011096 0.000001132 -0.000008944 0.000011859 -0.000010028 0.000011114 0.000004976 -0.000006620 0.000011507 0.000007060 -0.000000625 0.000002627 -0.000050464 -0.000004909 -0.000005187 0.000032296 -0.000006529 -0.000024914 -0.000053603 -0.000003618 -0.000027349 0.000038983 0.000006430 -0.000033410 -0.000001741 -0.000050208 -0.000031345 -0.000004908 0.000046198 0.000014196 0.000048650 -0.000003016 275.6256999999998 AuxInfo=1/0/N:19,14,12,13,8,9,17,18,15,16,20,10,6,7,11,1,5,4,3,2/E:(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:35ClOO1NNC3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s6;s7;s5;s3s4s5;s8;s9s12;s2;s10;s10;s15;s16;s14;s1s17s18;s4;s8;s9;s12;s13;s5;s14;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000295292 EM64L-G09RevD.01 23-Apr-2018 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:19,14,12,13,8,9,17,18,15,16,20,10,6,7,11,1,5,4,3,2/E:(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:35ClOO1NNC3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s6;s7;s5;s3s4s5;s8;s9s12;s2;s10;s10;s15;s16;s14;s1s17s18;s4;s8;s9;s12;s13;s5;s14;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20763.inp" -scrdir="/scratch/" chk=000295292-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 000295292 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| 0.000329 0.000085 0.108020 0.024539 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.085004e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1490.3417339770 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:19,14,12,13,8,9,17,18,15,16,20,10,6,7,11,1,5,4,3,2/E:(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:35ClOO1NNC3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s6;s7;s5;s3s4s5;s8;s9s12;s2;s10;s10;s15;s16;s14;s1s17s18;s4;s8;s9;s12;s13;s5;s14;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.572140 0.000000 7.014741 4.930892 0.000000 8.326383 2.611335 2.357339 0.000000 6.063243 4.539953 2.362033 2.326722 0.000000 9.581281 2.384447 2.972753 1.417314 3.698386 0.000000 10.731842 1.414532 4.376690 2.407386 4.698867 1.430593 0.000000 9.920469 3.693177 2.927062 2.516879 4.463981 1.414257 2.452823 0.000000 12.022992 2.504758 5.391396 3.717409 6.040413 2.469750 1.407362 2.843447 0.000000 4.645350 5.953357 2.983782 3.701211 1.419834 5.018302 6.097578 5.597701 7.416363 0.000000 7.058084 3.989248 1.266396 1.398510 1.410141 2.523334 3.750912 3.085659 4.977050 2.540307 0.000000 11.308554 4.221539 4.296371 3.782466 5.858323 2.446089 2.811636 1.414415 2.448057 7.011834 4.493855 0.000000 12.283100 3.771043 5.354597 4.251080 6.527276 2.837968 2.437438 2.456328 1.416370 7.809274 5.273915 1.410247 0.000000 11.864577 1.475473 6.404946 4.084666 5.904655 3.746284 2.477791 4.927348 2.922070 7.297525 5.453943 5.154125 4.337284 0.000000 4.107215 6.628713 4.385768 4.722292 2.426268 6.116456 7.026524 6.862497 8.402885 1.422634 3.777442 8.267407 8.950394 7.836462 0.000000 4.120165 6.924564 2.895878 4.436021 2.503722 5.561267 6.818439 5.802815 8.029211 1.422135 3.068356 7.188425 8.186538 8.341199 2.454559 0.000000 2.796861 8.036104 5.384000 6.056322 3.731452 7.425171 8.398481 8.060727 9.761421 2.463319 4.993350 9.474682 10.242468 9.242898 1.409041 2.841710 0.000000 2.802074 8.279780 4.253508 5.832299 3.775408 6.972396 8.223273 7.177793 9.440333 2.451281 4.475797 8.547853 9.580964 9.672983 2.819185 1.411156 2.453876 0.000000 11.701596 2.417145 7.061451 4.711411 6.042270 4.788750 3.747872 6.109445 4.419412 7.335139 5.945484 6.534729 5.826537 1.526130 7.597597 8.545278 8.966239 9.780478 0.000000 1.826965 8.752203 5.311254 6.503975 4.236520 7.775191 8.907899 8.178496 10.207146 2.818385 5.254941 9.580187 10.506010 10.059740 2.424875 2.438712 1.407731 1.406897 9.954025 0.000000 8.517304 2.065893 3.261311 1.025345 2.474100 2.043811 2.449772 3.366083 3.856250 3.888924 2.108337 4.488162 4.686245 3.457121 4.641035 4.884221 6.037234 6.222741 3.837204 6.694159 0.000000 9.206039 4.546662 2.219720 2.769221 4.209516 2.162762 3.437419 1.091207 3.934554 5.135761 2.804470 2.191813 3.451746 5.875504 6.491934 5.099298 7.575832 6.419832 6.950158 7.526493 3.761872 0.000000 12.912070 2.790537 6.425647 4.587403 6.872373 3.464404 2.180350 3.937093 1.093668 8.275891 5.915040 3.437244 2.177866 2.613862 9.168444 8.982573 10.552864 10.390725 4.130258 11.087832 4.537727 5.028217 0.000000 11.706685 5.315918 4.737119 4.678107 6.583036 3.433134 3.906574 2.169501 3.440978 7.620648 5.180261 1.094940 2.175883 6.229232 8.943013 7.611053 10.074161 8.911436 7.625198 10.042131 5.469489 2.517486 4.342218 0.000000 13.340640 4.671215 6.374209 5.345600 7.620527 3.932918 3.427838 3.449063 2.175571 8.894045 6.355722 2.180348 1.094949 4.996171 10.044396 9.233127 11.332199 10.618904 6.519617 11.573408 5.755747 4.360393 2.499768 2.513951 0.000000 6.518966 4.106836 3.244391 2.433909 1.022195 3.845974 4.568430 4.867526 5.966664 2.068975 2.088618 6.196855 6.662343 5.347744 2.522538 3.377490 3.929367 4.520243 5.275806 4.724027 2.138017 4.821739 6.675702 7.034193 7.753172 0.000000 12.470547 2.115071 6.831216 4.588846 6.498282 4.077348 2.753831 5.115578 2.860021 7.893925 5.960028 5.161665 4.215239 1.108744 8.477184 8.888267 9.879872 10.233428 2.189103 10.663472 4.067178 6.106880 2.366520 6.192961 4.745065 5.992456 0.000000 12.463056 2.115056 6.824432 4.588018 6.498040 4.075599 2.752346 5.113183 2.858098 7.890883 5.956482 5.159000 4.212784 1.108756 8.479348 8.878322 9.879551 10.222716 2.188834 10.657185 4.068428 6.104248 2.365187 6.190107 4.742675 5.997870 1.802032 0.000000 4.962205 6.226785 4.904986 4.704248 2.641219 6.121135 6.833712 7.057184 8.237845 2.189905 4.049448 8.424688 8.946229 7.302020 1.097565 3.452257 2.165345 3.916717 6.881953 3.416647 4.385661 6.850579 8.900785 9.201593 10.038154 2.286822 7.969285 7.977959 0.000000 4.983528 6.761691 2.174868 4.166401 2.751337 5.082308 6.436368 5.085632 7.535824 2.175968 2.773427 6.421946 7.525869 8.222778 3.441102 1.090921 3.932598 2.181459 8.620367 3.432770 4.818196 4.264038 8.546296 6.738609 8.534148 3.752773 8.716266 8.702444 4.352015 0.000000 2.928432 8.680290 6.421527 6.896708 4.604014 8.294410 9.173349 9.020183 10.560067 3.455383 5.935928 10.429740 11.128890 9.793692 2.178534 3.935161 1.093459 3.444289 9.360413 2.178711 6.756047 8.590959 11.293770 11.072310 12.222925 4.618127 10.448002 10.450883 2.496241 5.026056 0.000000 2.931869 9.081026 4.688682 6.550130 4.670425 7.571184 8.892372 7.590115 10.034543 3.442650 5.157479 8.904261 10.036346 10.507680 3.913057 2.173271 3.442617 1.093887 10.711175 2.174890 7.051811 6.724385 11.029045 9.142911 11.035452 5.495670 11.038537 11.024118 5.010573 2.513987 4.344659 0.000000 11.223723 2.678142 6.918775 4.628857 5.723392 4.892114 4.025477 6.245259 4.845605 6.956834 5.761764 6.795682 6.209605 2.178528 7.132183 8.206667 8.476590 9.396639 1.103529 9.503162 3.706939 7.006791 4.678617 7.882457 6.964814 4.907956 2.534133 3.107230 6.378803 8.351475 8.829958 10.351988 0.000000 11.211976 2.675929 6.908763 4.624782 5.719512 4.888002 4.022482 6.240824 4.843340 6.949800 5.754664 6.791754 6.206651 2.178207 7.131252 8.192354 8.472787 9.381444 1.103534 9.492623 3.704900 7.001747 4.677591 7.878327 6.962314 4.910918 3.107180 2.534716 6.386216 8.333574 8.830071 10.333103 1.793208 0.000000 12.730579 3.386617 8.147837 5.792897 7.139308 5.769981 4.611706 7.037020 5.047646 8.417237 7.045316 7.321709 6.461928 2.167589 8.623773 9.642677 9.974253 10.865832 1.104966 11.001748 4.937601 7.930438 4.539368 8.395724 7.023431 6.352276 2.534118 2.532331 7.859526 9.725283 10.314397 11.805903 1.789485 1.789458 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:19,14,12,13,8,9,17,18,15,16,20,10,6,7,11,1,5,4,3,2/E:(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:35ClOO1NNC3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s6;s7;s5;s3s4s5;s8;s9s12;s2;s10;s10;s15;s16;s14;s1s17s18;s4;s8;s9;s12;s13;s5;s14;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6977125 0.1032433 0.0900414 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= 9685 LenP2D= 30582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.05D-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= 218 219 219 219 219 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1299.07570064215 -1298.94188351402 0.133817128133 -1299.31825909960 -0.376375585576 -1299.33647742447 -0.018218324874 -1299.44681868345 -0.110341258981 -1299.46025351290 -0.013434829451 -1299.46138325180 -0.001129738894 -1299.46155359400 -0.000170342200 -1299.46157067495 -0.000017080952 -1299.46155929342 0.000011381527 -1299.46156250270 -0.000003209272 -1299.46156029531 0.000002207390 -1299.46156330298 -0.000003007675 -1299.46156339157 -0.000000088586 -1299.46156339447 -0.000000002901 -1299.46156339467 -0.000000000206 -1299.46156339467 0.000000000000 -1299.46156339 17 1.294041332037e+03 -6.029749250356e+03 1.945904620948e+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= 700000000 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= 6.99D+02 1.94D+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= 1.47D+02 2.70D+00. 105 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 7.37D-01 1.62D-01. 105 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 1.01D-03 4.57D-03. 82 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.25D-07 3.86D-05. 17 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.13D-11 3.73D-07. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 2.69D-15 9.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 521 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 347.826 15.013 210.911 0.120 -0.663 83.422 555.243 19.669 425.152 0.303 -2.100 125.117 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2914.200S 2018-04-23T01:38:05.000+02:00 -100.69650 -18.80766 -18.74152 -14.05098 -14.04403 -10.04236 -9.97284 -9.97055 -9.96554 -9.96069 -9.95650 -9.92248 -9.92202 -9.91766 -9.91206 -9.91043 -9.90850 -9.90602 -9.90162 -9.90002 -9.17551 -7.00123 -6.98752 -6.98729 -0.98201 -0.97160 -0.88040 -0.86164 -0.80299 -0.77475 -0.75332 -0.71977 -0.69187 -0.68971 -0.67016 -0.65812 -0.60305 -0.59367 -0.57640 -0.55148 -0.54267 -0.53007 -0.51028 -0.50319 -0.48801 -0.46507 -0.44553 -0.43255 -0.42013 -0.41285 -0.41103 -0.40879 -0.39902 -0.39088 -0.38813 -0.37012 -0.36865 -0.36396 -0.36267 -0.35192 -0.33929 -0.33641 -0.33442 -0.32174 -0.31486 -0.30793 -0.29837 -0.28247 -0.27396 -0.26335 -0.25563 -0.23764 -0.22092 -0.21567 -0.19952 -0.18245 -0.05360 -0.04858 -0.03118 -0.02545 -0.00980 0.01519 0.01999 0.03956 0.07008 0.08091 0.09409 0.09631 0.10329 0.10800 0.11070 0.13198 0.13423 0.13849 0.14404 0.14715 0.15217 0.15660 0.15895 0.16579 0.17048 0.17083 0.17939 0.18573 0.19136 0.21548 0.21938 0.23127 0.24281 0.24403 0.25289 0.25348 0.25664 0.26344 0.27660 0.27854 0.28112 0.29240 0.29832 0.29837 0.29955 0.30346 0.30639 0.32499 0.32880 0.33659 0.34820 0.35431 0.35794 0.35942 0.36641 0.36794 0.37224 0.37862 0.38961 0.39323 0.39567 0.39808 0.39894 0.41111 0.41333 0.41415 0.42439 0.42794 0.43857 0.44277 0.45429 0.45806 0.48215 0.48266 0.49666 0.50556 0.50999 0.52469 0.55285 0.56137 0.57297 0.60485 0.60890 0.61087 0.61499 0.61868 0.62612 0.63394 0.65943 0.66971 0.68648 0.69351 0.71223 0.73901 0.76466 0.77015 0.77860 0.80505 0.81086 0.82025 0.83244 0.85691 0.87356 0.87920 0.91017 0.91515 0.93087 0.94309 0.95377 0.96134 0.97342 0.99063 1.01481 1.02432 1.02808 1.04093 1.05261 1.05787 1.06483 1.07907 1.10224 1.11610 1.13672 1.16807 1.17979 1.19152 1.25164 1.26173 1.26561 1.30501 1.33375 1.38402 1.42247 1.46008 1.49642 1.51851 1.73119 1.78507 5.88116 5.91240 5.91604 8.81230 22.25260 22.30782 22.40570 22.48626 22.51925 22.54936 22.56367 22.58695 22.61005 22.61656 22.66541 22.67919 22.68453 22.76415 22.77719 31.46946 31.52369 41.54915 41.55215 217.71387 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 -0.068610 -0.333995 -0.289400 -0.495697 -0.503097 0.281050 0.197592 -0.311873 -0.326952 0.493465 0.264276 -0.235227 -0.253516 -0.232015 -0.442605 -0.318280 -0.186828 -0.201262 -0.689869 -0.119515 0.330333 0.307197 0.243765 0.227266 0.225428 0.293280 0.214620 0.214626 0.220836 0.313084 0.253102 0.253193 0.228973 0.229169 0.217486 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 -0.068610 -0.333995 -0.289400 -0.165363 -0.209817 0.281050 0.197592 -0.004676 -0.083187 0.493465 0.264276 -0.007961 -0.028088 0.197231 -0.221769 -0.005196 0.066274 0.051931 -0.014240 -0.119515 0.00000 -2.17186897e+00 2.01307782e+00 -7.10332986e-03 3.47826103e+02 1.50126698e+01 2.10910696e+02 1.19536046e-01 -6.62886860e-01 8.34220472e+01 -9.2186 -1.6914 -0.0018 -0.0013 -0.0008 4.9274 14.8900 27.4057 48.2345 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 13.7307 27.4031 48.2258 62.2717 70.0997 84.1058 103.5632 109.7942 138.9266 183.4959 192.6667 199.7339 247.0497 260.2090 296.7306 307.7521 316.5926 324.8776 365.9875 405.3504 410.1033 445.7176 478.6808 486.9313 527.2758 556.6434 561.4130 592.4415 623.4693 664.2222 683.0499 700.8426 702.7462 731.9717 749.5611 751.0189 777.7494 798.5402 807.6911 825.0381 842.7543 857.0059 879.8712 909.4707 930.8303 934.6796 977.3902 982.5761 991.3424 1000.5460 1040.6433 1042.6318 1073.9687 1106.4255 1114.5184 1117.4469 1140.0659 1173.7492 1182.8997 1186.4716 1191.1216 1254.2491 1263.3495 1268.9997 1293.8404 1307.9915 1361.8825 1368.5091 1394.3132 1401.1023 1402.9671 1440.6158 1464.4438 1473.3243 1479.6046 1482.2582 1495.0276 1506.1161 1524.7813 1594.1567 1606.3052 1608.5699 1611.8993 1648.4106 2964.8754 2996.4295 3023.7030 3094.3610 3103.7460 3115.8401 3136.9440 3155.5377 3165.1045 3172.0661 3173.1226 3197.2379 3197.9384 3485.0988 3528.3637 4.0636 7.0562 5.5625 4.0916 5.5660 4.3832 5.2960 2.0418 5.4216 5.3928 7.5582 4.5902 1.1737 6.3181 4.0528 8.3054 4.6811 3.8528 5.1371 9.4714 3.0208 2.7320 5.0168 1.9801 1.9532 7.1445 3.3144 6.4567 7.1368 6.8746 1.4013 2.9739 5.4108 4.1993 5.3177 1.2552 5.7306 5.5779 1.4098 1.1070 1.4133 1.3405 5.6203 3.2353 1.3579 1.3479 1.3159 1.2954 4.5356 6.2999 2.9791 2.0553 2.5514 2.2162 1.3847 2.0229 1.4449 1.0668 1.1289 2.1265 2.9933 2.0318 1.1347 1.8348 1.3917 1.8779 3.8516 1.4689 2.3829 2.1956 3.0753 2.4800 1.0406 1.6837 2.3761 1.1919 1.2241 2.1804 2.5161 5.8605 5.8710 6.2448 6.4472 3.7540 1.0557 1.0361 1.1077 1.0988 1.1017 1.0902 1.0858 1.0918 1.0911 1.0971 1.0949 1.0950 1.0950 1.0762 1.0761 0.0005 0.0031 0.0076 0.0093 0.0161 0.0183 0.0335 0.0145 0.0617 0.1070 0.1653 0.1079 0.0422 0.2520 0.2102 0.4635 0.2764 0.2396 0.4054 0.9169 0.2993 0.3198 0.6773 0.2766 0.3199 1.3043 0.6155 1.3352 1.6345 1.7870 0.3852 0.8606 1.5744 1.3256 1.7603 0.4171 2.0424 2.0956 0.5419 0.4440 0.5914 0.5801 2.5636 1.5767 0.6932 0.6938 0.7406 0.7369 2.6262 3.7159 1.9008 1.3164 1.7339 1.5984 1.0134 1.4882 1.1065 0.8659 0.9307 1.7637 2.5021 1.8832 1.0670 1.7409 1.3727 1.8930 4.2089 1.6208 2.7294 2.5394 3.5664 3.0325 1.3148 2.1533 3.0648 1.5429 1.6120 2.9141 3.4466 8.7750 8.9252 9.5202 9.8696 6.0100 5.4676 5.4811 5.9670 6.1987 6.2529 6.2360 6.2953 6.4054 6.4401 6.5040 6.4954 6.5950 6.5982 7.7015 7.8929 0.4675 0.3483 0.0317 0.0008 4.5477 4.0159 1.4025 5.6051 0.6364 4.5188 0.1294 1.0203 1.1853 3.7979 0.5251 5.1858 0.1117 7.5406 0.2889 28.7928 0.0124 0.7125 2.2033 51.0516 0.5041 1.8116 4.3580 4.6554 1.1989 22.2507 60.4326 18.7486 36.3668 8.8383 15.7104 136.0836 3.0073 2.9990 45.0413 1.1660 59.9655 4.2546 3.2601 38.7936 0.6572 7.7982 2.5129 4.0562 25.1413 13.1128 71.9730 34.7169 41.9798 38.4283 19.0663 50.7941 4.4506 8.9114 17.1622 214.5616 130.3038 153.5428 0.0039 105.5805 43.0474 43.5636 105.1634 115.6951 57.0352 6.3484 49.8033 227.3564 13.1026 84.8909 209.3014 10.0212 17.7605 1080.9045 318.8867 35.1917 15.3354 61.0861 70.3319 82.6763 46.1274 19.1157 29.2228 31.0224 37.0117 18.1162 1.0804 25.9141 2.8188 19.8751 3.1674 10.7542 7.3753 77.4456 14.9708 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 0.00 0.00 -0.09 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 0.14 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 0.09 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 -0.11 0.00 0.00 0.26 0.00 0.00 -0.14 0.00 0.00 0.21 0.00 0.00 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