Gaussian 09 GINC-KIMIK2076 CBGUSER 000051215 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 353.07046999999983 0 1 AuxInfo=1/0/N:19,17,15,14,11,5,13,10,18,8,6,16,12,9,7,1,4,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:31IOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s2;;s5;s6;s5;s7s8;s6;s7;s4s10;s8;s9;s11s12;s1s13;s14s16;s3s4;s18;s5;s5;s10;s11;s13;s14;s15;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30538.inp" -scrdir="/scratch/" chk=000051215.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000051215 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 31 127 16 16 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 1 126.9004000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 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 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 1 2 2 3 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 16 17 18 19 19 19 16 4 28 18 12 18 6 8 20 21 7 10 9 11 9 13 14 12 22 15 23 15 16 24 17 25 26 17 27 19 29 30 31 2.0809 1.4222 0.9728 1.2312 1.3958 1.4022 1.5144 1.5144 1.0938 1.0938 1.413 1.3838 1.4471 1.3849 1.4131 1.3838 1.3849 1.3961 1.083 1.3983 1.0849 1.4055 1.396 1.0853 1.3982 1.0849 1.0878 1.4055 1.088 1.5136 1.0935 1.0934 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 2 12 6 6 6 8 8 20 5 5 7 6 6 9 5 5 9 7 7 8 6 6 12 7 7 15 4 4 10 8 8 16 9 9 17 11 11 12 1 1 13 14 14 16 3 3 4 18 18 18 29 29 30 2 4 4 4 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 28 12 18 18 8 20 21 20 21 21 7 10 10 9 11 11 9 13 13 8 14 14 12 22 22 15 23 23 10 15 15 16 24 24 17 25 25 12 26 26 13 17 17 16 27 27 4 19 19 29 30 31 30 31 31 99.9562 123.173 113.6539 123.1731 101.7605 110.7446 110.7528 110.7461 110.7449 111.6876 110.4931 128.0063 121.5006 108.6288 120.5331 130.8381 110.4884 128.0122 121.4994 108.6292 130.8458 120.525 117.9566 118.1548 123.7907 118.2539 121.6372 120.1089 119.6495 119.5433 120.8072 117.9602 120.1304 121.9094 118.2586 121.6268 120.1146 120.9485 118.5075 120.5434 119.6434 119.5509 120.8057 120.9511 118.3824 120.6665 125.4409 118.6669 115.8921 110.1209 110.0838 109.5959 110.1222 108.4173 108.4615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 2 2 18 18 2 2 12 12 8 8 20 20 21 21 6 6 20 20 21 21 5 5 10 10 5 5 7 7 6 6 11 11 6 6 9 9 5 5 13 13 5 5 9 9 7 7 8 8 6 6 22 22 7 7 23 23 4 4 10 10 8 8 24 24 9 9 25 25 1 1 13 13 3 3 3 4 4 4 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 4 4 12 12 12 12 18 18 18 18 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 12 18 10 15 10 15 3 19 3 19 7 10 7 10 7 10 9 13 9 13 9 13 9 11 9 11 12 22 12 22 8 14 8 14 15 23 15 23 7 14 7 14 16 24 16 24 17 25 17 25 4 15 4 15 12 26 12 26 11 26 11 26 1 17 1 17 16 27 16 27 14 27 14 27 29 30 31 29 30 31 82.0596 -97.9318 -149.9985 30.0042 29.992 -150.0052 179.8458 -0.0022 -0.1456 -179.9936 -0.004 179.9975 117.7555 -62.243 -117.7656 62.2359 0.0047 179.9943 -117.7537 62.2359 117.772 -62.2385 0.002 -179.9878 -179.9994 0.0109 179.9833 -3.4765 -0.0151 176.5252 0.0012 -179.9908 179.9895 -0.0025 0.0006 179.9136 -179.9866 -0.0735 -0.0038 179.9891 -179.9942 -0.0012 -179.9877 0.0 0.0009 179.9886 179.9925 -0.0101 0.0013 179.9987 -179.9888 0.0084 3.6819 -176.3209 -0.0071 179.7154 -179.9216 -0.199 179.9999 0.283 0.0026 -179.7142 179.9962 -0.0007 0.0087 -179.9882 -0.0012 179.9954 -179.9986 -0.0021 -179.996 0.0075 0.0009 -179.9956 119.9436 -118.4516 0.7618 -60.1975 61.4073 -179.3794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 186 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 31 31 31 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= 9453 NPrTT= 48315 LenC2= 8362 LenP2D= 27580. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 2.87D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00412 0.00896 0.00923 0.01151 0.01380 0.01554 0.01673 0.01762 0.01856 0.01966 0.01995 0.02057 0.02067 0.02089 0.02095 0.02096 0.02184 0.02206 0.02219 0.02229 0.02240 0.02268 0.03652 0.04910 0.06568 0.07164 0.07445 0.08482 0.09284 0.14269 0.15484 0.15793 0.15999 0.16000 0.16001 0.16025 0.16089 0.16292 0.16496 0.18675 0.22074 0.22457 0.23018 0.23605 0.23979 0.24315 0.24525 0.24712 0.24992 0.25004 0.25162 0.27545 0.29253 0.30254 0.30441 0.31812 0.34236 0.34374 0.34412 0.34472 0.34562 0.35068 0.35119 0.35377 0.35409 0.35502 0.35739 0.37837 0.37923 0.40416 0.41096 0.42355 0.42824 0.43733 0.44223 0.44397 0.44933 0.45973 0.46084 0.47462 0.47571 0.47932 0.50657 0.54170 0.54683 0.88328 RFO step: Lambda=-8.42971620D-08. 1 2 3 0.00127783 0.00000177 0.00000000 0.00000164 0.00000027 0.00000027 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 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 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 4.07716 2.75093 1.88931 2.39119 2.71513 2.66684 2.88242 2.88203 2.09272 2.09256 2.69791 2.64843 2.78188 2.66620 2.70041 2.65665 2.66832 2.69619 2.06082 2.66369 2.07020 2.69155 2.67595 2.06780 2.67281 2.07003 2.06414 2.67409 2.06648 2.87315 2.08436 2.08754 2.07863 1.83592 2.01017 2.00529 2.25248 1.79427 1.94983 1.95504 1.95319 1.95457 1.85939 1.91890 2.24008 2.12420 1.89749 2.08887 2.29681 1.92017 2.25268 2.11034 1.89393 2.29042 2.09884 2.06288 2.12866 2.09141 2.08471 2.11384 2.08458 2.11227 2.06833 2.10233 2.05940 2.11531 2.10847 2.08235 2.11651 2.08432 2.10332 2.09785 2.08156 2.07908 2.07622 2.12788 2.08757 2.09730 2.09832 2.10997 2.15092 2.02224 1.94220 1.94893 1.87722 1.86832 1.92000 1.90734 1.40713 -1.90396 -2.99149 0.12609 0.34846 -2.81716 -3.04732 0.10454 -0.10362 3.04824 -0.00574 3.13662 2.09145 -1.04938 -2.10714 1.03521 0.00445 -3.13734 -2.09042 1.05097 2.10618 -1.03561 0.00502 -3.13178 -3.13727 0.00911 3.13648 0.01822 -0.00428 -3.12254 -0.00208 3.13853 3.13396 -0.00862 -0.00452 3.12578 -3.14006 -0.00975 -0.00168 3.14077 3.14009 -0.00065 -3.14065 0.00083 0.00073 -3.14098 -3.14047 0.00141 0.00004 -3.14127 3.11218 -0.00493 -0.05223 3.11384 -0.00456 3.10415 -3.13505 -0.02635 -3.10829 0.06589 0.00943 -3.09958 -3.14093 -0.00024 0.00078 3.14147 0.00044 -3.14123 -3.14143 0.00009 3.14034 -0.00117 -0.00035 3.14132 2.12079 -2.07579 0.01672 -1.03134 1.05526 -3.13541 0.00000 -0.00002 -0.00003 0.00003 0.00005 -0.00006 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00004 0.00006 -0.00007 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00002 0.00005 -0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00002 0.00003 -0.00001 0.00014 -0.00004 0.00005 0.00008 0.00017 -0.00018 -0.00009 -0.00007 0.00003 0.00004 -0.00002 0.00002 -0.00001 0.00005 0.00001 0.00002 -0.00001 -0.00010 0.00002 -0.00007 0.00001 0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00010 -0.00002 0.00006 -0.00002 0.00025 -0.00002 0.00030 -0.00008 0.00005 0.00008 0.00006 0.00007 0.00004 -0.00028 -0.00002 0.00009 -0.00007 0.00001 0.00006 -0.00007 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00012 -0.00010 -0.00001 -0.00009 0.00009 -0.00004 -0.00007 0.00011 -0.00008 0.00009 -0.00001 0.00001 -0.00003 0.00002 -0.00009 0.00021 -0.00012 -0.00009 -0.00005 0.00014 -0.00009 0.00008 0.00000 -0.00005 0.00012 -0.00007 0.00015 -0.00023 0.00008 0.00003 0.00011 -0.00014 -0.00069 0.00043 0.00092 0.00098 -0.00044 -0.00038 -0.00002 -0.00007 0.00132 0.00126 0.00002 0.00003 0.00017 0.00018 -0.00009 -0.00008 -0.00001 -0.00001 -0.00017 -0.00016 0.00012 0.00012 -0.00002 0.00005 -0.00003 0.00004 0.00013 0.00025 0.00014 0.00027 0.00001 0.00000 -0.00007 -0.00008 -0.00015 -0.00007 -0.00006 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00014 -0.00020 -0.00027 -0.00033 0.00009 0.00018 0.00001 0.00010 0.00003 -0.00006 0.00009 0.00000 0.00006 0.00002 0.00005 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00004 -0.00005 0.00000 -0.00001 0.00175 0.00173 0.00147 0.00181 0.00179 0.00153 0.00005 -0.00012 -0.00003 0.00003 0.00010 -0.00009 -0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00004 0.00000 0.00001 -0.00002 0.00003 -0.00004 0.00002 -0.00001 0.00005 0.00000 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00005 -0.00007 0.00005 0.00001 -0.00029 0.00018 -0.00028 0.00026 0.00004 0.00000 -0.00002 -0.00001 0.00001 -0.00003 -0.00003 0.00003 0.00000 0.00002 0.00002 -0.00004 -0.00002 0.00005 -0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00005 0.00008 -0.00005 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00005 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00015 0.00012 0.00035 -0.00027 0.00000 0.00005 0.00009 -0.00023 -0.00047 0.00046 -0.00014 -0.00004 -0.00116 -0.00106 -0.00077 -0.00061 0.00029 0.00045 -0.00006 -0.00004 -0.00004 -0.00002 -0.00008 -0.00006 0.00004 0.00008 0.00002 0.00006 0.00006 0.00010 0.00005 0.00005 0.00003 0.00003 -0.00005 0.00013 -0.00002 0.00015 -0.00002 -0.00005 -0.00002 -0.00005 0.00006 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-0.00008 -0.00007 0.00015 -0.00010 0.00009 0.00001 -0.00002 -0.00003 0.00005 0.00049 -0.00050 0.00008 0.00008 0.00020 -0.00037 -0.00116 0.00089 0.00078 0.00095 -0.00160 -0.00144 -0.00078 -0.00068 0.00161 0.00171 -0.00004 0.00000 0.00013 0.00016 -0.00017 -0.00014 0.00003 0.00008 -0.00014 -0.00010 0.00017 0.00022 0.00002 0.00010 0.00000 0.00007 0.00008 0.00038 0.00012 0.00042 0.00000 -0.00006 -0.00009 -0.00014 -0.00009 -0.00028 0.00000 -0.00019 -0.00002 0.00003 -0.00006 -0.00002 -0.00004 -0.00006 0.00001 -0.00001 0.00006 0.00006 0.00001 0.00000 -0.00011 -0.00027 -0.00040 -0.00056 -0.00006 -0.00019 0.00012 -0.00001 0.00009 0.00021 0.00025 0.00037 0.00006 0.00001 0.00008 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00007 -0.00006 -0.00002 -0.00001 0.00421 0.00432 0.00362 0.00411 0.00421 0.00351 4.07736 2.75077 1.88933 2.39130 2.71540 2.66657 2.88230 2.88194 2.09276 2.09260 2.69789 2.64846 2.78188 2.66621 2.70042 2.65667 2.66830 2.69612 2.06080 2.66364 2.07019 2.69164 2.67591 2.06778 2.67282 2.07003 2.06411 2.67406 2.06645 2.87310 2.08426 2.08766 2.07861 1.83587 2.01033 2.00531 2.25266 1.79436 1.94991 1.95509 1.95325 1.95461 1.85908 1.91885 2.24019 2.12414 1.89752 2.08896 2.29670 1.92012 2.25276 2.11030 1.89391 2.29038 2.09890 2.06286 2.12879 2.09130 2.08469 2.11371 2.08473 2.11231 2.06821 2.10241 2.05933 2.11540 2.10846 2.08235 2.11647 2.08437 2.10325 2.09800 2.08147 2.07900 2.07616 2.12803 2.08747 2.09739 2.09833 2.10995 2.15089 2.02230 1.94269 1.94843 1.87730 1.86841 1.92021 1.90696 1.40597 -1.90307 -2.99070 0.12703 0.34686 -2.81859 -3.04810 0.10386 -0.10201 3.04995 -0.00577 3.13661 2.09158 -1.04922 -2.10732 1.03507 0.00448 -3.13726 -2.09057 1.05088 2.10635 -1.03539 0.00505 -3.13169 -3.13727 0.00918 3.13656 0.01860 -0.00416 -3.12212 -0.00208 3.13847 3.13387 -0.00876 -0.00462 3.12550 -3.14006 -0.00994 -0.00170 3.14079 3.14003 -0.00066 -3.14069 0.00077 0.00074 -3.14098 -3.14040 0.00146 0.00005 -3.14127 3.11207 -0.00520 -0.05263 3.11328 -0.00462 3.10395 -3.13493 -0.02636 -3.10820 0.06610 0.00968 -3.09920 -3.14087 -0.00023 0.00085 3.14149 0.00045 -3.14123 -3.14141 0.00010 3.14027 -0.00123 -0.00037 3.14131 2.12500 -2.07148 0.02034 -1.02724 1.05947 -3.13190 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000014 0.008172 0.001278 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.572642e-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 1 2 2 3 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 16 17 18 19 19 19 16 4 28 18 12 18 6 8 20 21 7 10 9 11 9 13 14 12 22 15 23 15 16 24 17 25 26 17 27 19 29 30 31 2.1575 1.4557 0.9998 1.2654 1.4368 1.4112 1.5253 1.5251 1.1074 1.1073 1.4277 1.4015 1.4721 1.4109 1.429 1.4058 1.412 1.4268 1.0905 1.4096 1.0955 1.4243 1.4161 1.0942 1.4144 1.0954 1.0923 1.4151 1.0935 1.5204 1.103 1.1047 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 2 2 12 6 6 6 8 8 20 5 5 7 6 6 9 5 5 9 7 7 8 6 6 12 7 7 15 4 4 10 8 8 16 9 9 17 11 11 12 1 1 13 14 14 16 3 3 4 18 18 18 29 29 30 2 4 4 4 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 28 12 18 18 8 20 21 20 21 21 7 10 10 9 11 11 9 13 13 8 14 14 12 22 22 15 23 23 10 15 15 16 24 24 17 25 25 12 26 26 13 17 17 16 27 27 4 19 19 29 30 31 30 31 31 105.1902 115.1744 114.8947 129.0574 102.8041 111.7173 112.0153 111.9096 111.9885 106.535 109.9452 128.347 121.7079 108.7182 119.6836 131.5975 110.0174 129.0692 120.9133 108.5141 131.2313 120.2545 118.1944 121.9635 119.8287 119.445 121.1142 119.4377 121.0243 118.5066 120.4547 117.9952 121.1983 120.8065 119.3099 121.2671 119.423 120.5113 120.1977 119.2645 119.1228 118.9589 121.9183 119.6087 120.1667 120.2247 120.8923 123.2389 115.866 111.2797 111.6655 107.5566 107.047 110.0081 109.2823 -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|-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 28 28 2 2 18 18 2 2 12 12 8 8 20 20 21 21 6 6 20 20 21 21 5 5 10 10 5 5 7 7 6 6 11 11 6 6 9 9 5 5 13 13 5 5 9 9 7 7 8 8 6 6 22 22 7 7 23 23 4 4 10 10 8 8 24 24 9 9 25 25 1 1 13 13 3 3 3 4 4 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 4 4 12 12 12 12 18 18 18 18 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 12 18 10 15 10 15 3 19 3 19 7 10 7 10 7 10 9 13 9 13 9 13 9 11 9 11 12 22 12 22 8 14 8 14 15 23 15 23 7 14 7 14 16 24 16 24 17 25 17 25 4 15 4 15 12 26 12 26 11 26 11 26 1 17 1 17 16 27 16 27 14 27 14 27 29 30 31 29 30 80.6225 -109.0891 -171.3997 7.2242 19.965 -161.4111 -174.5987 5.9897 -5.9371 174.6513 -0.3286 179.7148 119.8313 -60.1252 -120.7304 59.313 0.2548 -179.7565 -119.7723 60.2164 120.675 -59.3363 0.2878 -179.4381 -179.7523 0.5219 179.707 1.0439 -0.245 -178.9081 -0.119 179.8244 179.5625 -0.4941 -0.2592 179.0938 -179.912 -0.5589 -0.0965 179.9527 179.9137 -0.037 -179.9458 0.0476 0.0419 -179.9648 -179.9355 0.0806 0.0025 -179.9814 178.3147 -0.2824 -2.9927 178.4102 -0.2612 177.8545 -179.6252 -1.5095 -178.0916 3.7753 0.5403 -177.5928 -179.962 -0.0136 0.0446 179.993 0.0254 -179.9791 -179.9904 0.0052 179.9284 -0.0672 -0.0201 179.9843 121.5121 -118.9341 0.958 -59.0916 60.4622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 353.07046999999983 AuxInfo=1/0/N:19,17,15,14,11,5,13,10,18,8,6,16,12,9,7,1,4,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:31IOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s2;;s5;s6;s5;s7s8;s6;s7;s4s10;s8;s9;s11s12;s1s13;s14s16;s3s4;s18;s5;s5;s10;s11;s13;s14;s15;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.307024 0.000000 10.446174 3.540475 0.000000 10.284983 1.422223 2.341776 0.000000 5.630230 6.236971 4.904863 5.015068 0.000000 6.661899 4.822193 4.048512 3.662382 1.514363 0.000000 6.280912 5.080782 5.075791 4.172371 2.405832 1.412974 0.000000 4.316957 7.097020 6.213776 5.999952 1.514390 2.349795 2.323154 0.000000 4.857530 6.520096 6.280732 5.596227 2.405849 2.323085 1.447053 1.413053 0.000000 8.028627 3.687393 2.785362 2.413548 2.605587 1.383842 2.440259 3.711681 3.641351 0.000000 7.394937 4.312193 5.147419 3.706407 3.718147 2.429566 1.384916 3.682334 2.575450 2.839659 0.000000 8.923973 2.478562 2.884548 1.395773 3.835768 2.382338 2.776771 4.671922 4.201983 1.396096 2.439735 0.000000 3.025339 8.476127 7.449404 7.371997 2.605681 3.711703 3.641409 1.383846 2.440319 5.047942 4.950946 6.053596 0.000000 4.357134 7.496278 7.570281 6.712523 3.718148 3.682312 2.575551 2.429557 1.384940 4.950962 3.258468 5.324406 2.839560 0.000000 8.648403 2.934443 4.193934 2.420409 4.264982 2.764733 2.388879 4.659845 3.790958 2.436096 1.398320 1.405536 6.013392 4.633217 0.000000 2.080930 9.244187 8.562612 8.247165 3.835774 4.671871 4.202021 2.382301 2.776819 6.053536 5.324350 6.873438 1.395996 2.439658 6.567541 0.000000 3.031626 8.814930 8.614621 7.963218 4.264937 4.659744 3.790960 2.764672 2.388863 6.013304 4.633111 6.567495 2.435979 1.398210 5.987801 1.405522 0.000000 10.902609 2.364110 1.231166 1.402177 5.401140 4.280115 5.087770 6.596680 6.434447 2.919967 4.858945 2.460903 7.915507 7.651780 3.676348 8.930818 8.816015 0.000000 12.407060 2.634405 2.365306 2.471975 6.885978 5.768193 6.522266 8.095821 7.900168 4.397592 6.148684 3.793657 9.416128 9.086006 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0.74844 0.54276 0.92692 0.94476 0.77456 0.07954 0.14725 0.23726 1.17429 0.81403 0.76479 0.26946 0.81225 0.96697 0.83784 -0.12626 -0.19177 0.18726 1.17430 0.81393 0.75018 0.54576 0.92195 0.94601 0.78583 -0.04490 0.22962 0.21287 1.17431 0.81399 0.75137 0.52636 0.92314 0.94669 0.77599 0.05619 0.19522 0.23575 1.17431 0.81405 0.74755 0.54992 0.93448 0.92603 0.78025 0.13564 0.14799 0.23671 1.17445 0.81399 0.74467 0.67540 0.81011 0.92996 0.82494 0.03425 0.11252 0.28901 1.17437 0.81405 0.75581 0.50308 0.93875 0.91046 0.77558 0.04266 0.02383 0.21635 1.17451 0.81411 0.79526 0.22696 0.91943 0.82857 0.75221 0.06832 0.09168 0.15163 1.17416 0.81425 0.72773 0.69968 0.86258 0.95929 0.93026 0.15321 0.23811 0.20178 0.50937 0.23002 0.51056 0.23661 0.51327 0.18778 0.52058 0.23143 0.51849 0.21455 0.51995 0.22899 0.51547 0.21517 0.51754 0.23502 0.49569 0.14116 0.50773 0.23505 0.51124 0.27627 0.50857 0.23906 2.3441 -1.8827 -2.7236 4.0567 -124.2018 -119.5471 -124.5445 -3.4210 -11.3019 -3.5785 -1.4374 3.2174 -1.7801 -3.4210 -11.3019 -3.5785 390.2445 -62.7129 -6.5232 50.2404 -35.7714 -38.4854 120.5196 -16.7250 -3.2963 3.1469 -11618.4722 -1110.0126 -208.6862 282.0982 -163.8950 223.1678 -17.8848 -31.0055 17.2690 -2214.4812 -2022.9445 -232.8263 -18.3882 -28.6298 56.9024 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 0 353.07046999999983 AuxInfo=1/0/N:19,17,15,14,11,5,13,10,18,8,6,16,12,9,7,1,4,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:31IOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s2;;s5;s6;s5;s7s8;s6;s7;s4s10;s8;s9;s11s12;s1s13;s14s16;s3s4;s18;s5;s5;s10;s11;s13;s14;s15;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.424119 0.000000 10.813338 3.595311 0.000000 10.510718 1.455728 2.329460 0.000000 5.749718 6.324948 5.087074 5.122222 0.000000 6.799780 4.860204 4.220545 3.753370 1.525311 0.000000 6.411000 5.027976 5.294816 4.262155 2.418782 1.427674 0.000000 4.420905 7.143270 6.451066 6.124234 1.525107 2.384032 2.354802 0.000000 4.962233 6.496330 6.538190 5.712363 2.420742 2.356752 1.472109 1.428993 0.000000 8.183504 3.769318 2.881232 2.492610 2.635013 1.401487 2.470968 3.762621 3.693558 0.000000 7.554152 4.145786 5.343804 3.757411 3.752072 2.454359 1.410894 3.742045 2.629739 2.863186 0.000000 9.104869 2.441905 2.968558 1.436785 3.892653 2.426787 2.826282 4.750602 4.276758 1.426765 2.460514 0.000000 3.103869 8.548118 7.716007 7.519882 2.646686 3.769412 3.691633 1.405837 2.466281 5.122701 5.029432 6.154771 0.000000 4.437896 7.453837 7.872675 6.851059 3.758382 3.743349 2.626968 2.463549 1.412016 5.031065 3.339472 5.424770 2.862695 0.000000 8.824164 2.741352 4.349816 2.458933 4.321092 2.810852 2.435730 4.737983 3.861961 2.474737 1.409565 1.424307 6.111109 4.727194 0.000000 2.157541 9.275704 8.860667 8.397985 3.888171 4.738337 4.256071 2.418775 2.804766 6.137690 5.405977 6.979874 1.416052 2.445536 6.666644 0.000000 3.100625 8.812121 8.944173 8.126109 4.333642 4.745619 3.864098 2.824394 2.439185 6.116819 4.731958 6.690274 2.475173 1.414390 6.101331 1.415067 0.000000 11.262428 2.416671 1.265362 1.411231 5.626131 4.481234 5.290592 6.844032 6.672613 3.090151 5.010936 2.571215 8.191552 7.914688 3.795013 9.214790 9.110155 0.000000 12.764782 2.691416 2.453942 2.485026 7.143344 5.970829 6.684156 8.345219 8.104128 4.586808 6.224483 3.877544 9.702011 9.295430 4.890444 10.700781 10.536329 1.520405 0.000000 6.004930 6.713663 5.002267 5.424802 1.107422 2.191581 3.178012 2.193802 3.181363 3.000971 4.437311 4.314226 3.018271 4.448501 4.887104 4.318208 4.906517 5.718957 7.229069 0.000000 6.000631 6.658724 5.201888 5.415727 1.107333 2.195231 3.186740 2.194716 3.187962 3.000981 4.450713 4.319274 3.014527 4.454823 4.899673 4.317361 4.909815 5.809447 7.293910 1.774985 0.000000 8.678726 4.155055 2.192643 2.725278 2.937724 2.184402 3.467932 4.318551 4.539548 1.090537 3.953460 2.184675 5.575496 5.926795 3.459322 6.737239 6.899994 2.796931 4.294759 3.051129 3.056445 0.000000 7.604749 4.750027 6.369778 4.626776 4.606524 3.456613 2.188183 4.287305 2.958821 3.958579 1.095502 3.448503 5.423175 3.188108 2.169068 5.521495 4.594952 5.942312 7.051538 5.308112 5.327207 5.048725 0.000000 3.170579 9.178631 7.943261 8.043476 2.944334 4.322819 4.537031 2.183443 3.464225 5.570531 5.924364 6.749599 1.094234 3.956892 6.892430 2.188531 3.465140 8.561733 10.080107 3.069017 3.060244 5.829994 6.414901 0.000000 5.271855 7.307619 8.213718 6.912955 4.610877 4.286217 2.955774 3.464794 2.190736 5.424857 3.188430 5.539228 3.958042 1.095414 4.590480 3.435545 2.173170 8.092897 9.383416 5.318974 5.327092 6.416005 2.684630 5.052201 0.000000 9.727218 2.334375 4.838518 2.663044 5.411985 3.902557 3.428569 5.769714 4.785706 3.457259 2.174590 2.177799 7.119967 5.476445 1.092297 7.576505 6.883221 4.035890 4.838580 5.956468 5.981373 4.351436 2.497533 7.939978 5.152484 0.000000 3.154406 9.615502 9.962842 9.029204 5.426193 5.777825 4.788252 3.917833 3.433325 7.126780 5.481625 7.600642 3.460615 2.179628 6.883652 2.180859 1.093532 10.071333 11.467839 5.984024 5.987719 7.948521 5.157099 4.361298 2.502049 7.570130 0.000000 11.482005 0.999778 4.090938 1.970128 6.491374 5.045477 5.157129 7.262079 6.590694 4.027758 4.263762 2.763426 8.649557 7.506583 2.948139 9.345171 8.858490 2.953245 3.178925 7.014389 6.707079 4.439689 4.814954 9.292719 7.336379 2.539542 9.640331 0.000000 13.129607 2.582136 3.185599 2.785907 7.640830 6.377463 6.924132 8.741106 8.367707 5.055305 6.299672 4.147992 10.117569 9.475743 4.930454 11.034071 10.763958 2.178409 1.102995 7.705685 7.925976 4.926718 7.018972 10.568903 9.464666 4.686664 11.646631 3.261229 0.000000 13.135265 2.698735 3.177949 2.802246 7.564500 6.359047 7.005152 8.728969 8.435452 4.997807 6.472205 4.207346 10.092304 9.591207 5.119192 11.059848 10.852555 2.184512 1.104679 7.784687 7.614802 4.766026 7.250839 10.495564 9.634503 4.980313 11.763203 2.844324 1.775192 0.000000 13.281376 3.779440 2.545869 3.386173 7.575364 6.551735 7.414938 8.878957 8.784619 5.156884 7.096629 4.684266 10.190122 10.036904 5.817004 11.272979 11.220179 2.128495 1.099961 7.538086 7.664282 4.655708 7.978300 10.467342 10.206472 5.856772 12.189283 4.252541 1.804647 1.797982 0.000000 1.2247967 0.0716243 0.0678307 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9453 NPrTT= 48315 LenC2= 8313 LenP2D= 27272. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 3.03D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -794.001263415684 -793.742949290373 0.258314125311 -794.185040920989 -0.442091630616 -794.284403189563 -0.099362268574 -794.350928707572 -0.066525518009 -794.358074622482 -0.007145914910 -794.359160658773 -0.001086036291 -794.359269664793 -0.000109006019 -794.359287867119 -0.000018202326 -794.359289322178 -0.000001455059 -794.359289497249 -0.000000175071 -794.359289535218 -0.000000037969 -794.359289540425 -0.000000005207 -794.359289540953 -0.000000000528 -794.359289541045 -0.000000000092 -794.359289541021 0.000000000024 -794.359289541 16 7.837460499333e+02 -4.390154530602e+03 1.540190543789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=274794417. IVT= 159867 IEndB= 159867 NGot= 402653184 MDV= 132897508 LenX= 132897508 LenY= 132850842 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 9.22229170e-01 -7.40692350e-01 -1.07155863e+00 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 53 8 8 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 -0.022225010 0.006646836 -0.000349928 -0.005874332 -0.017681704 0.011086022 -0.032815107 0.034249299 0.017252631 0.015225619 0.035214514 0.013963335 -0.000802388 -0.012356003 0.001585178 -0.002972354 0.003638405 0.001316276 -0.006179884 0.005934717 0.000598736 0.007235012 0.005764984 -0.001229850 0.005841675 0.004476958 -0.000766063 -0.010591695 0.015934569 -0.009479910 0.007225132 -0.009465837 0.000112900 -0.002116857 -0.019243090 -0.000672029 -0.000455682 0.010743263 -0.001881873 -0.005898451 -0.008001730 0.001368550 0.001589534 -0.014434056 0.001972622 0.003242885 -0.009071636 0.001376179 -0.010233089 -0.008992964 0.001791370 0.037083845 -0.015907204 -0.006868142 0.002796131 -0.004408016 -0.000185555 0.001431035 0.009650832 0.000944355 0.000737289 0.009314645 -0.004147839 0.007184297 0.002665454 0.002117711 -0.002448439 -0.006379504 0.001014157 -0.003079820 0.005733465 -0.000843465 0.000627618 -0.006704288 0.001100000 0.006115527 -0.001162078 0.000090900 -0.005125790 -0.001087605 0.000379091 0.005434085 -0.008750345 -0.026373804 0.005208588 -0.006733156 -0.000984094 0.006570879 -0.004241673 -0.005590767 -0.002730253 0.004652947 0.001303305 0.037083845 0.010614242 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -794.380991813477 -794.381003845427 -0.000012031950 -794.381003765710 0.000000079716 -794.381003941752 -0.000000176041 -794.381003952620 -0.000000010869 -794.381003959242 -0.000000006622 -794.381003959355 -0.000000000114 -794.381003959417 -0.000000000061 -794.381003959438 -0.000000000021 -794.381003959 9 7.825720516762e+02 -4.347281821857e+03 1.519472671418e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=274794417. IVT= 159867 IEndB= 159867 NGot= 402653184 MDV= 132897508 LenX= 132897508 LenY= 132850842 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= 23220 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 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.03605 0.95819 0.73259 1.04200 1.05778 0.34015 0.80378 0.85882 0.01185 0.03775 0.03162 1.13254 0.85919 0.96657 0.93876 1.26461 1.00569 1.10393 0.45397 0.30889 0.33724 1.13253 0.85919 0.97371 0.86835 1.28368 1.06628 1.02553 0.40340 0.26073 0.38558 1.15937 0.83084 0.83791 0.74230 0.94074 0.83891 1.21829 0.11572 0.07884 0.43813 1.17420 0.81413 0.72044 0.69401 0.85405 0.91356 0.93468 0.18314 0.15685 0.24649 1.17438 0.81370 0.75246 0.44618 0.92613 0.89659 0.76099 -0.13911 -0.16572 0.21403 1.17433 0.81373 0.75205 0.46078 0.90703 0.92241 0.78889 -0.06188 -0.16097 0.21623 1.17440 0.81375 0.75531 0.42750 0.91325 0.90357 0.76354 -0.07993 -0.14570 0.20738 1.17435 0.81374 0.75397 0.45299 0.91413 0.91854 0.77876 -0.07167 -0.16176 0.21715 1.17430 0.81392 0.74312 0.62049 0.91891 0.94468 0.77645 0.12066 0.22631 0.23127 1.17435 0.81402 0.74772 0.55797 0.91653 0.93768 0.76643 0.08000 0.14283 0.24077 1.17439 0.81405 0.76447 0.32578 0.78935 0.95665 0.82320 -0.11744 -0.18113 0.20515 1.17435 0.81398 0.74988 0.56528 0.90848 0.94020 0.77928 -0.03150 0.21995 0.22133 1.17436 0.81403 0.75073 0.54471 0.90960 0.93991 0.76861 0.05586 0.18621 0.24289 1.17434 0.81408 0.74608 0.56158 0.92997 0.91386 0.78320 0.12653 0.14302 0.25588 1.17455 0.81400 0.74779 0.66769 0.77612 0.92315 0.81488 0.07882 0.07679 0.28407 1.17440 0.81409 0.75629 0.51681 0.93089 0.90800 0.77035 0.03297 0.03697 0.22480 1.17460 0.81414 0.79849 0.24261 0.90887 0.82308 0.73379 0.06072 0.07370 0.16221 1.17419 0.81430 0.72656 0.71120 0.85098 0.95741 0.93043 0.14302 0.22957 0.21150 0.50418 0.24101 0.50485 0.24393 0.50559 0.17770 0.51587 0.24335 0.51367 0.22443 0.51512 0.24033 0.51201 0.21635 0.51378 0.23870 0.47950 0.15409 0.50283 0.23699 0.50493 0.26774 0.50545 0.24423 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 I O O 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 0.089409 -0.371378 -0.258975 -0.201054 -0.691556 0.320372 0.187402 0.266946 0.209803 -0.570104 -0.378307 0.445531 -0.341224 -0.386920 -0.448532 -0.357853 -0.165562 0.207798 -0.749156 0.254809 0.251212 0.316708 0.240780 0.261900 0.244541 0.271641 0.247527 0.366412 0.260176 0.227328 0.250327 0.00000 1.14604626e+00 -1.06354167e+00 -7.84736826e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9130 -2.7033 -1.9946 4.4465 -122.5740 -118.4797 -126.8429 -8.1599 -9.0708 0.3137 0.0582 4.1525 -4.2107 -8.1599 -9.0708 0.3137 441.7833 -74.8689 4.6302 55.3291 -59.6282 -32.9000 121.8140 -15.7658 -3.7425 13.6817 -12103.3767 -1141.4186 -180.1042 133.3775 -154.1757 111.9452 8.8099 -4.6301 22.0751 -2307.3250 -2159.7110 -230.2823 38.1039 -33.9437 40.4322 0 -794.381004 5.459E-9 2.48E-5 0.0432725,3.0872682,-3.1305407,-6.0666494,-6.7439007,0.2332057 C01 [X(C15H12I1N1O2)] 1.1460463 -1.0635417 -0.7847368 @ -0.000002210 -0.000008313 0.000003880 0.000047116 0.000022730 -0.000029543 0.000006050 0.000039557 -0.000018543 0.000025120 0.000001617 0.000031870 -0.000006355 -0.000055312 0.000002674 -0.000017208 0.000028567 0.000001509 0.000023296 -0.000005478 0.000001976 0.000017682 0.000020646 0.000002933 -0.000019172 -0.000018338 0.000004254 0.000021071 -0.000004663 -0.000006913 -0.000013970 -0.000003611 -0.000010662 -0.000075546 0.000040199 -0.000011109 -0.000022552 -0.000003994 0.000001047 0.000021271 -0.000001061 -0.000001678 0.000017797 -0.000008235 -0.000004654 0.000031259 -0.000008614 0.000003681 -0.000018621 -0.000002325 0.000001773 -0.000010541 -0.000104228 -0.000048975 -0.000012984 -0.000007596 0.000110940 -0.000002849 0.000002218 0.000001159 -0.000001667 0.000004206 0.000004064 -0.000005371 -0.000008351 0.000007259 -0.000005508 0.000009221 0.000003452 -0.000000327 -0.000012643 0.000005670 0.000006916 0.000002552 -0.000000262 -0.000003435 0.000008696 0.000006862 0.000006897 -0.000001546 0.000001716 -0.000011078 0.000028865 0.000022821 0.000012085 0.000013310 -0.000035481 -0.000009008 0.000031782 -0.000039460 0.000001842 0.000000142 -0.000012262 353.07046999999983 AuxInfo=1/0/N:19,17,15,14,11,5,13,10,18,8,6,16,12,9,7,1,4,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:31IOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s2;;s5;s6;s5;s7s8;s6;s7;s4s10;s8;s9;s11s12;s1s13;s14s16;s3s4;s18;s5;s5;s10;s11;s13;s14;s15;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000051215 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H12INO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 353.07046999999983 0 1 AuxInfo=1/0/N:19,17,15,14,11,5,13,10,18,8,6,16,12,9,7,1,4,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:31IOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s2;;s5;s6;s5;s7s8;s6;s7;s4s10;s8;s9;s11s12;s1s13;s14s16;s3s4;s18;s5;s5;s10;s11;s13;s14;s15;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27903.inp" -scrdir="/scratch/" chk=000051215-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 000051215 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 31 127 16 16 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 1 126.9004000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 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 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| 0.000139 0.000042 0.051948 0.009351 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.608359e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1250.8560479075 215 499 215 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 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 0 353.07046999999983 AuxInfo=1/0/N:19,17,15,14,11,5,13,10,18,8,6,16,12,9,7,1,4,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:31IOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s2;;s5;s6;s5;s7s8;s6;s7;s4s10;s8;s9;s11s12;s1s13;s14s16;s3s4;s18;s5;s5;s10;s11;s13;s14;s15;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.424120 0.000000 10.813338 3.595312 0.000000 10.510719 1.455728 2.329461 0.000000 5.749719 6.324948 5.087073 5.122222 0.000000 6.799781 4.860204 4.220545 3.753370 1.525311 0.000000 6.411001 5.027976 5.294816 4.262155 2.418782 1.427673 0.000000 4.420906 7.143270 6.451065 6.124234 1.525107 2.384032 2.354802 0.000000 4.962235 6.496330 6.538190 5.712363 2.420743 2.356752 1.472109 1.428994 0.000000 8.183504 3.769319 2.881232 2.492610 2.635013 1.401487 2.470968 3.762621 3.693558 0.000000 7.554152 4.145787 5.343804 3.757411 3.752072 2.454358 1.410894 3.742044 2.629737 2.863186 0.000000 9.104869 2.441906 2.968558 1.436785 3.892653 2.426786 2.826281 4.750601 4.276758 1.426764 2.460514 0.000000 3.103870 8.548119 7.716007 7.519883 2.646686 3.769412 3.691633 1.405837 2.466282 5.122701 5.029432 6.154771 0.000000 4.437897 7.453837 7.872675 6.851059 3.758382 3.743349 2.626968 2.463549 1.412015 5.031066 3.339471 5.424770 2.862695 0.000000 8.824164 2.741352 4.349816 2.458933 4.321092 2.810852 2.435730 4.737982 3.861961 2.474737 1.409565 1.424306 6.111110 4.727195 0.000000 2.157542 9.275705 8.860666 8.397985 3.888172 4.738337 4.256071 2.418776 2.804767 6.137691 5.405976 6.979874 1.416052 2.445536 6.666644 0.000000 3.100626 8.812122 8.944174 8.126110 4.333643 4.745620 3.864098 2.824395 2.439185 6.116819 4.731958 6.690274 2.475174 1.414390 6.101331 1.415068 0.000000 11.262429 2.416671 1.265363 1.411231 5.626131 4.481234 5.290592 6.844032 6.672613 3.090151 5.010937 2.571215 8.191553 7.914688 3.795013 9.214790 9.110155 0.000000 12.764783 2.691416 2.453943 2.485027 7.143344 5.970830 6.684157 8.345219 8.104128 4.586808 6.224484 3.877544 9.702012 9.295431 4.890444 10.700782 10.536330 1.520406 0.000000 6.004930 6.713663 5.002267 5.424802 1.107421 2.191581 3.178012 2.193802 3.181364 3.000971 4.437311 4.314226 3.018271 4.448501 4.887104 4.318208 4.906518 5.718958 7.229069 0.000000 6.000631 6.658724 5.201887 5.415727 1.107333 2.195231 3.186740 2.194717 3.187962 3.000981 4.450712 4.319274 3.014528 4.454823 4.899673 4.317361 4.909816 5.809447 7.293910 1.774985 0.000000 8.678727 4.155055 2.192642 2.725278 2.937724 2.184402 3.467932 4.318551 4.539549 1.090537 3.953460 2.184675 5.575496 5.926795 3.459322 6.737240 6.899995 2.796931 4.294759 3.051129 3.056445 0.000000 7.604750 4.750028 6.369778 4.626776 4.606525 3.456613 2.188184 4.287305 2.958821 3.958580 1.095502 3.448503 5.423175 3.188108 2.169068 5.521496 4.594952 5.942312 7.051538 5.308113 5.327208 5.048725 0.000000 3.170580 9.178632 7.943260 8.043476 2.944334 4.322819 4.537031 2.183444 3.464226 5.570531 5.924364 6.749598 1.094234 3.956892 6.892430 2.188531 3.465141 8.561733 10.080107 3.069017 3.060244 5.829994 6.414901 0.000000 5.271856 7.307620 8.213718 6.912955 4.610877 4.286217 2.955774 3.464794 2.190736 5.424857 3.188430 5.539228 3.958042 1.095414 4.590481 3.435545 2.173170 8.092897 9.383416 5.318974 5.327093 6.416005 2.684630 5.052201 0.000000 9.727219 2.334376 4.838518 2.663044 5.411985 3.902557 3.428569 5.769714 4.785706 3.457260 2.174590 2.177799 7.119967 5.476445 1.092297 7.576505 6.883221 4.035890 4.838581 5.956469 5.981374 4.351436 2.497533 7.939978 5.152484 0.000000 3.154406 9.615502 9.962842 9.029203 5.426193 5.777825 4.788252 3.917833 3.433326 7.126780 5.481624 7.600642 3.460615 2.179628 6.883652 2.180858 1.093531 10.071333 11.467839 5.984024 5.987719 7.948521 5.157099 4.361297 2.502049 7.570130 0.000000 11.482005 0.999777 4.090939 1.970128 6.491374 5.045477 5.157129 7.262079 6.590693 4.027758 4.263763 2.763427 8.649558 7.506583 2.948138 9.345171 8.858491 2.953245 3.178925 7.014389 6.707080 4.439689 4.814953 9.292719 7.336379 2.539542 9.640331 0.000000 13.129607 2.582136 3.185599 2.785907 7.640829 6.377462 6.924131 8.741105 8.367706 5.055304 6.299672 4.147992 10.117568 9.475743 4.930453 11.034070 10.763958 2.178409 1.102995 7.705685 7.925975 4.926718 7.018971 10.568903 9.464666 4.686663 11.646631 3.261228 0.000000 13.135265 2.698735 3.177949 2.802246 7.564499 6.359047 7.005152 8.728969 8.435451 4.997807 6.472205 4.207346 10.092303 9.591206 5.119191 11.059848 10.852555 2.184511 1.104679 7.784687 7.614802 4.766025 7.250839 10.495564 9.634503 4.980313 11.763203 2.844324 1.775192 0.000000 13.281376 3.779439 2.545869 3.386173 7.575363 6.551735 7.414937 8.878957 8.784619 5.156884 7.096629 4.684266 10.190122 10.036904 5.817003 11.272979 11.220180 2.128494 1.099960 7.538086 7.664281 4.655708 7.978299 10.467342 10.206471 5.856772 12.189283 4.252540 1.804647 1.797981 0.000000 C15H12INO2 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 0 353.07046999999983 AuxInfo=1/0/N:19,17,15,14,11,5,13,10,18,8,6,16,12,9,7,1,4,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:31IOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s2;;s5;s6;s5;s7s8;s6;s7;s4s10;s8;s9;s11s12;s1s13;s14s16;s3s4;s18;s5;s5;s10;s11;s13;s14;s15;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2247966 0.0716243 0.0678307 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= 9453 NPrTT= 48315 LenC2= 8313 LenP2D= 27272. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 3.03D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 205 206 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -794.040294794924 -793.612158808216 0.428135986708 -794.106582115234 -0.494423307018 -794.350105129072 -0.243523013838 -794.366894943426 -0.016789814354 -794.380075238743 -0.013180295317 -794.380960479686 -0.000885240943 -794.381039301628 -0.000078821943 -794.381068969229 -0.000029667601 -794.381071957242 -0.000002988013 -794.381072756031 -0.000000798789 -794.381072894123 -0.000000138092 -794.381072909598 -0.000000015476 -794.381072910246 -0.000000000648 -794.381072910846 -0.000000000600 -794.381072910848 -0.000000000001 -794.381072911 16 7.825721652819e+02 -4.347282008972e+03 1.519472722871e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=274794769. IVT= 160219 IEndB= 160219 NGot= 402653184 MDV= 132897156 LenX= 132897156 LenY= 132850490 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652655 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=274644033. 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.02D-14 1.04D-09 XBig12= 9.65D+02 2.53D+01. AX will form 96 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.02D-14 1.04D-09 XBig12= 1.37D+02 2.39D+00. 93 vectors produced by pass 2 Test12= 1.02D-14 1.04D-09 XBig12= 8.10D-01 2.23D-01. 93 vectors produced by pass 3 Test12= 1.02D-14 1.04D-09 XBig12= 5.86D-04 3.20D-03. 80 vectors produced by pass 4 Test12= 1.02D-14 1.04D-09 XBig12= 7.14D-08 4.86D-05. 16 vectors produced by pass 5 Test12= 1.02D-14 1.04D-09 XBig12= 1.35D-11 5.25D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.04D-09 XBig12= 2.25D-15 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 473 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 413.953 -0.200 187.313 1.587 -1.436 82.966 657.787 5.340 431.256 2.533 -3.658 131.891 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2090.100S 2017-05-16T04:12:26.000+02:00 -18.83765 -18.75254 -14.10135 -10.02083 -9.96703 -9.95736 -9.92592 -9.92246 -9.92239 -9.92192 -9.92171 -9.91934 -9.91846 -9.91799 -9.91767 -9.91698 -9.91109 -9.90795 -1.02744 -0.95785 -0.83066 -0.81557 -0.77857 -0.74179 -0.71014 -0.69396 -0.68579 -0.66236 -0.63734 -0.62926 -0.59054 -0.55763 -0.55476 -0.53116 -0.52382 -0.49368 -0.47426 -0.44647 -0.43719 -0.43634 -0.41329 -0.40911 -0.40603 -0.39890 -0.39238 -0.38629 -0.37768 -0.37341 -0.36605 -0.35630 -0.34434 -0.33927 -0.33603 -0.32312 -0.31826 -0.30675 -0.30400 -0.29215 -0.28527 -0.25397 -0.23822 -0.23584 -0.23011 -0.22267 -0.21725 -0.18975 -0.07642 -0.06726 -0.05614 -0.04281 -0.03733 -0.02645 -0.00092 0.03629 0.03846 0.04702 0.04973 0.07138 0.07899 0.09086 0.09698 0.10669 0.12179 0.12322 0.12776 0.13128 0.14723 0.15462 0.16253 0.16917 0.17017 0.17530 0.17734 0.19235 0.19833 0.21155 0.21316 0.21808 0.22527 0.24331 0.24574 0.25343 0.25765 0.26364 0.27043 0.27905 0.28263 0.28484 0.29708 0.29885 0.30639 0.31804 0.32627 0.32987 0.33520 0.34519 0.34675 0.35643 0.36504 0.37085 0.37936 0.38121 0.39052 0.39086 0.39834 0.40306 0.40571 0.41137 0.41300 0.42652 0.44050 0.44579 0.44961 0.46939 0.48065 0.48351 0.48938 0.50959 0.51063 0.51723 0.52981 0.53097 0.55238 0.56157 0.58189 0.60055 0.60439 0.61968 0.63091 0.63626 0.64548 0.66641 0.68151 0.72283 0.73094 0.73884 0.76346 0.76578 0.77256 0.78714 0.82368 0.82850 0.84198 0.85299 0.88470 0.88607 0.91865 0.93020 0.94678 0.95784 0.96060 0.98546 0.99724 1.00165 1.00728 1.02459 1.05515 1.06569 1.08983 1.09483 1.10672 1.14991 1.15844 1.18134 1.19644 1.21331 1.23618 1.26470 1.30391 1.37560 1.39126 1.42399 1.44105 1.47169 1.61825 1.67449 12.99375 22.26344 22.39593 22.43730 22.52080 22.56847 22.58662 22.60934 22.61668 22.63742 22.66791 22.70415 22.72565 22.74576 22.78382 22.81210 31.46028 41.42581 41.53186 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 I O O 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 0.089422 -0.371370 -0.258974 -0.201021 -0.691498 0.320387 0.187470 0.266887 0.209878 -0.570170 -0.378365 0.445498 -0.341252 -0.386989 -0.448541 -0.357835 -0.165584 0.207817 -0.749184 0.254816 0.251210 0.316733 0.240769 0.261910 0.244553 0.271641 0.247529 0.366411 0.260181 0.227336 0.250336 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 I O O N C C C C C C C C C C C C C C C 0.089422 -0.004959 -0.258974 -0.201021 -0.185472 0.320387 0.187470 0.266887 0.209878 -0.253437 -0.137596 0.445498 -0.079341 -0.142436 -0.176900 -0.357835 0.081945 0.207817 -0.011331 0.00000 1.20140630e+00 9.84979811e-01 8.04108507e-01 4.13952896e+02 -2.00093616e-01 1.87312841e+02 1.58691858e+00 -1.43582982e+00 8.29661539e+01 -3.3567 -0.0008 -0.0006 -0.0003 1.8028 6.9115 28.2641 34.6549 65.7164 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.2548 34.6546 65.7110 72.5825 108.4995 137.6605 144.6208 154.4671 161.8749 184.5513 238.8363 255.4878 268.2323 301.4320 305.9831 333.3711 378.7195 384.9429 422.5437 436.4207 492.4578 507.6764 516.0464 552.2355 554.7366 572.7495 576.2774 595.9206 655.9045 674.1821 703.0688 740.5574 755.2422 823.8495 824.3989 839.2077 844.0591 871.6126 907.1106 931.7305 955.0203 961.2089 970.3602 990.1514 1005.1243 1021.7456 1031.4569 1052.8436 1108.3615 1134.8252 1135.4237 1154.1825 1179.1694 1203.6203 1211.6499 1242.5475 1278.2118 1300.0926 1306.2818 1344.0235 1364.9496 1379.0514 1383.1561 1409.4334 1425.5875 1442.7287 1445.0312 1452.6715 1456.7894 1478.0903 1571.6996 1583.4398 1599.5529 1606.9607 1624.5085 2988.4329 3003.2800 3033.6055 3091.6821 3135.5993 3137.0433 3138.2176 3153.8404 3170.1554 3182.7304 3194.7493 3434.7398 5.9576 6.3998 4.4795 7.5476 5.1380 1.1240 4.7019 8.0447 5.1582 5.4665 2.1405 6.2611 6.5811 1.8659 1.8222 6.0526 4.8903 5.0629 2.7444 3.0269 5.3401 5.0247 3.4024 6.1655 3.2093 4.3158 6.2643 3.5582 6.9437 6.5019 3.5963 5.7975 3.1003 2.9599 1.6910 5.7732 1.6282 1.4239 1.3971 3.2692 1.4213 1.4435 1.7851 5.6677 2.0109 3.3972 1.8663 2.1624 2.4438 1.1987 1.6510 1.4572 2.0127 1.5705 2.6848 1.7787 1.4483 1.9395 2.0023 2.1846 6.8617 2.5446 1.4631 3.3620 1.1894 4.0626 1.1076 2.8446 1.0506 3.4984 7.7690 7.5640 7.8100 7.6088 7.5442 1.0610 1.0373 1.0994 1.0964 1.0900 1.1010 1.0900 1.0928 1.0958 1.0934 1.0933 1.0682 0.0028 0.0045 0.0114 0.0234 0.0356 0.0125 0.0579 0.1131 0.0796 0.1097 0.0719 0.2408 0.2790 0.0999 0.1005 0.3963 0.4133 0.4420 0.2887 0.3397 0.7630 0.7630 0.5338 1.1078 0.5819 0.8341 1.2257 0.7445 1.7600 1.7412 1.0474 1.8733 1.0419 1.1836 0.6771 2.3955 0.6834 0.6373 0.6773 1.6721 0.7638 0.7858 0.9903 3.2738 1.1970 2.0896 1.1699 1.4123 1.7688 0.9095 1.2540 1.1437 1.6489 1.3405 2.3223 1.6180 1.3942 1.9314 2.0131 2.3251 7.5321 2.8512 1.6492 3.9349 1.4242 4.9823 1.3626 3.5368 1.3136 4.5032 11.3072 11.1739 11.7734 11.5765 11.7303 5.5830 5.5123 5.9610 6.1747 6.3142 6.3839 6.3249 6.4041 6.4883 6.5260 6.5744 7.4251 0.7448 3.4216 3.3924 0.9777 1.1810 3.0105 2.3853 1.2206 2.1457 7.5129 13.4639 5.7410 8.5329 43.5928 77.1463 35.7595 6.7205 0.7790 12.7743 0.2344 4.1664 3.3381 7.1490 0.8293 1.5908 21.5164 1.1532 1.7421 1.4555 1.3015 6.6969 8.9404 0.6308 44.2080 71.6224 10.5283 9.6862 11.2287 3.0539 10.8005 2.8174 8.2681 13.8401 30.2342 27.2650 15.7799 9.3330 25.0735 11.2604 0.6796 4.7216 7.2397 12.4973 1.9815 25.1402 79.7579 53.4411 10.3158 184.5604 246.4851 2.6636 138.7865 4.1055 32.5837 24.5542 72.4600 22.9879 110.9208 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