Gaussian 09 GINC-KIMIK2072 CBGUSER 000185197 EM64L-G09RevD.01 10-Oct-2017 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 261.19870959999986 0 1 AuxInfo=1/0/N:8,9,10,11,12,13,14,16,7,15,17,6,18,2,3,4,5,1/E:(1,2,3)(4,5)(6,7)(14,15,16)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,17.1/rA:33SFFFO1CC3CCCC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s7;s7;s11;s12;s1s13s14;s1;s5s16;s2s3s4s17;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13288.inp" -scrdir="/scratch/" chk=000185197.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 000185197 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 19 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 16 16 16 17 15 16 18 18 18 17 7 8 9 10 11 12 19 20 21 22 23 24 25 26 27 13 28 14 29 15 30 15 31 17 32 33 18 1.7583 1.8162 1.3375 1.3415 1.3357 1.1989 1.5325 1.5412 1.54 1.5412 1.4042 1.4063 1.0954 1.0957 1.0951 1.0957 1.0957 1.0954 1.0949 1.0951 1.0955 1.3975 1.0906 1.3963 1.0904 1.3954 1.0932 1.3971 1.0911 1.4902 1.1095 1.1099 1.567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 7 7 7 8 8 9 6 6 11 6 6 6 19 19 20 6 6 6 22 22 23 6 6 6 25 25 26 7 7 13 7 7 14 11 11 15 12 12 15 1 1 13 1 1 1 17 17 32 5 5 16 2 2 2 3 3 4 1 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 16 8 9 10 9 10 10 11 12 12 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 13 28 28 14 29 29 15 30 30 15 31 31 13 14 14 17 32 33 32 33 33 16 18 18 3 4 17 4 17 17 103.3702 110.3932 111.6258 107.2639 108.0221 109.9798 109.5567 121.3728 119.9561 118.6322 111.1598 111.2669 112.1493 107.4185 106.9579 107.6447 111.4351 111.0816 112.0956 107.2736 107.842 106.8625 111.2534 111.6577 111.4239 107.4604 107.47 107.3517 120.9145 120.3496 118.7359 120.953 119.9129 119.1338 119.319 119.6137 121.0663 119.2464 119.899 120.8546 121.4419 117.5512 120.9205 103.2717 108.7672 112.5318 114.3309 112.0406 106.0222 126.4465 119.1157 114.4034 104.7951 105.0641 114.5467 104.8347 113.1358 113.4985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 15 15 15 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 12 12 6 6 11 11 7 7 28 28 7 7 29 29 11 11 30 30 12 12 31 31 1 1 32 32 33 33 5 5 5 16 16 16 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 15 15 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 13 14 17 32 33 11 12 11 12 11 12 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 13 28 13 28 14 29 14 29 15 30 15 30 15 31 15 31 1 14 1 14 1 13 1 13 5 18 5 18 5 18 2 3 4 2 3 4 62.1189 -121.2319 -94.5975 143.5842 26.4186 143.7068 -38.5937 23.5447 -158.7557 -96.4738 81.2258 -176.3121 -56.6356 64.0026 -54.0073 65.6692 -173.6926 65.52 -174.8035 -54.1653 57.8404 177.3935 -63.1326 -63.7046 55.8485 175.3224 176.5011 -63.9458 55.5281 -179.9295 -59.8736 60.1606 -59.8463 60.2096 -179.7562 58.7413 178.7972 -61.1686 179.0777 -0.9787 1.3485 -178.7079 -178.6087 1.1951 -0.8465 178.9574 -0.7771 179.5826 179.2784 -0.3619 -0.2173 179.8438 179.9773 0.0384 176.2142 -0.3227 -4.151 179.3121 -175.8537 0.814 4.0846 -179.2478 101.4568 -76.3753 -140.5462 41.6217 -19.8918 162.2761 -131.3071 108.6646 -10.6347 46.6968 -73.3315 167.3692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51143 LenC2= 8572 LenP2D= 27394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.47D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00234 0.00237 0.00264 0.00513 0.00811 0.01077 0.01273 0.01661 0.02005 0.02017 0.02103 0.02126 0.02149 0.02173 0.02238 0.02470 0.02648 0.04921 0.05079 0.05276 0.05325 0.05386 0.05528 0.05537 0.05592 0.05634 0.06568 0.08079 0.10523 0.11017 0.11171 0.13469 0.14697 0.15511 0.15677 0.15919 0.15944 0.15965 0.15993 0.16002 0.16003 0.16018 0.16040 0.16045 0.16058 0.16192 0.16295 0.18964 0.21254 0.22194 0.23036 0.23772 0.24255 0.24782 0.25158 0.25891 0.26624 0.27509 0.27688 0.28432 0.28570 0.28666 0.28868 0.29541 0.30650 0.32606 0.32672 0.33707 0.34034 0.34160 0.34166 0.34181 0.34194 0.34213 0.34254 0.34263 0.34336 0.34660 0.34753 0.34854 0.34873 0.37179 0.41812 0.41892 0.45148 0.45834 0.46316 0.47064 0.51005 0.55872 0.56608 1.02723 RFO step: Lambda=-9.37775252D-08. 1 2 0.00112909 0.00000061 0.00000041 0.00000015 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 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 3.48422 3.64829 2.67280 2.66527 2.66408 2.36620 2.92201 2.94668 2.92986 2.94649 2.67971 2.69141 2.09004 2.08886 2.08777 2.08956 2.08843 2.08939 2.09001 2.08749 2.08841 2.67118 2.06573 2.66121 2.07068 2.66682 2.06923 2.67418 2.07013 2.83624 2.07878 2.07541 2.95936 1.74576 1.90713 1.96195 1.90517 1.89132 1.90789 1.88976 2.14201 2.09001 2.05117 1.92001 1.93672 1.95166 1.88952 1.88163 1.88221 1.95288 1.91059 1.95101 1.87649 1.89306 1.87679 1.92012 1.95148 1.93508 1.88176 1.89033 1.88308 2.12095 2.09747 2.06473 2.12271 2.09225 2.06821 2.09010 2.10037 2.09272 2.08844 2.10105 2.09364 2.09059 2.09876 2.09296 1.84405 1.82219 1.89972 1.99190 1.93886 1.95756 2.18033 2.06079 2.04038 1.86168 1.87393 1.97664 1.87014 1.92348 1.95252 1.74748 -1.43928 -1.22948 2.94740 0.85398 2.09810 -1.04370 -0.00233 3.13905 -2.09946 1.04192 3.12847 -1.06418 1.03819 -1.01155 1.07899 -3.10183 1.04452 3.13507 -1.04576 1.06535 -3.13946 -1.06189 -1.04419 1.03418 3.11175 -3.11180 -1.03343 1.04414 -3.13541 -1.04502 1.05721 -1.05025 1.04014 -3.14082 1.00680 3.09720 -1.08377 3.13405 0.00103 -0.00733 -3.14036 -3.13824 0.00786 0.00315 -3.13394 0.00369 -3.13490 3.13687 -0.00172 0.00463 -3.12552 -3.14140 0.01163 3.10091 0.00433 -0.04367 -3.14025 -3.10477 -0.00841 0.02543 3.12180 1.77004 -1.30784 -2.52142 0.68388 -0.28736 2.91794 3.06569 0.98190 -1.09681 -0.13510 -2.21889 1.98559 0.00001 -0.00003 0.00006 -0.00007 0.00002 -0.00006 0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00005 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 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 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00010 -0.00001 -0.00004 -0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00006 -0.00001 -0.00001 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00005 -0.00007 0.00004 0.00008 -0.00013 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00002 0.00000 0.00006 0.00000 0.00001 -0.00005 -0.00006 -0.00004 -0.00003 0.00005 0.00002 0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00004 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00003 -0.00006 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00002 0.00001 0.00007 0.00000 -0.00010 0.00009 -0.00006 0.00005 0.00013 -0.00018 -0.00003 0.00002 -0.00009 0.00006 -0.00009 0.00014 0.00044 0.00080 -0.00012 -0.00004 -0.00001 -0.00096 -0.00081 -0.00094 -0.00079 -0.00092 -0.00076 -0.00006 -0.00006 -0.00010 -0.00011 -0.00011 -0.00015 -0.00012 -0.00011 -0.00015 0.00004 0.00003 0.00005 0.00009 0.00009 0.00011 0.00006 0.00006 0.00007 -0.00007 -0.00006 -0.00006 -0.00007 -0.00006 -0.00006 -0.00004 -0.00004 -0.00003 -0.00005 -0.00003 -0.00020 -0.00019 0.00015 0.00002 0.00030 0.00017 -0.00006 0.00012 -0.00008 0.00010 -0.00013 -0.00025 0.00000 -0.00013 0.00060 0.00024 0.00042 0.00006 -0.00051 -0.00015 -0.00038 -0.00002 -0.00104 -0.00125 -0.00100 -0.00120 -0.00109 -0.00130 0.00031 0.00047 0.00037 0.00050 0.00066 0.00056 0.00000 -0.00016 0.00009 -0.00026 0.00010 -0.00009 -0.00001 0.00007 -0.00007 0.00001 -0.00004 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00004 0.00002 0.00001 0.00000 0.00009 0.00001 0.00001 0.00018 0.00002 0.00002 -0.00023 0.00017 -0.00003 0.00010 -0.00002 -0.00012 0.00007 0.00005 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00005 0.00001 0.00005 0.00001 -0.00002 -0.00002 -0.00004 -0.00003 -0.00005 0.00009 -0.00002 0.00000 0.00002 0.00001 0.00006 -0.00007 -0.00001 0.00006 -0.00005 -0.00003 0.00002 0.00000 0.00055 0.00007 -0.00012 -0.00008 -0.00025 -0.00010 -0.00006 -0.00007 0.00013 0.00009 -0.00003 -0.00020 -0.00002 0.00011 0.00005 0.00033 0.00013 0.00041 0.00021 0.00035 -0.00081 -0.00061 -0.00063 -0.00043 -0.00058 -0.00037 0.00058 0.00056 0.00056 0.00029 0.00027 0.00027 0.00030 0.00028 0.00029 -0.00035 -0.00035 -0.00031 -0.00021 -0.00021 -0.00017 -0.00030 -0.00029 -0.00026 -0.00021 -0.00020 -0.00020 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00025 0.00027 0.00005 0.00007 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-0.00001 -0.00029 0.00003 0.00002 0.00019 0.00077 0.00093 0.00029 0.00017 0.00034 -0.00178 -0.00142 -0.00158 -0.00122 -0.00149 -0.00114 0.00051 0.00050 0.00047 0.00017 0.00016 0.00012 0.00018 0.00017 0.00013 -0.00032 -0.00031 -0.00026 -0.00012 -0.00012 -0.00006 -0.00024 -0.00024 -0.00019 -0.00027 -0.00026 -0.00026 -0.00009 -0.00007 -0.00007 -0.00006 -0.00004 -0.00004 0.00020 0.00024 -0.00015 -0.00011 -0.00007 -0.00029 0.00026 0.00005 -0.00009 0.00015 -0.00013 0.00011 -0.00013 -0.00026 0.00008 -0.00004 0.00039 0.00023 0.00015 -0.00001 -0.00028 -0.00012 -0.00016 0.00000 -0.00054 -0.00076 -0.00011 -0.00033 -0.00063 -0.00085 -0.00116 -0.00107 -0.00124 -0.00096 -0.00086 -0.00104 3.48427 3.64806 2.67293 2.66509 2.66404 2.36613 2.92200 2.94676 2.92977 2.94649 2.67966 2.69145 2.09005 2.08886 2.08775 2.08958 2.08844 2.08940 2.09002 2.08749 2.08842 2.67120 2.06576 2.66120 2.07069 2.66685 2.06920 2.67418 2.07014 2.83639 2.07879 2.07543 2.95949 1.74573 1.90711 1.96169 1.90539 1.89131 1.90802 1.88971 2.14190 2.09009 2.05120 1.92003 1.93668 1.95162 1.88952 1.88168 1.88222 1.95286 1.91058 1.95098 1.87651 1.89304 1.87685 1.92013 1.95157 1.93509 1.88172 1.89031 1.88303 2.12091 2.09742 2.06482 2.12271 2.09226 2.06820 2.09013 2.10037 2.09268 2.08843 2.10109 2.09361 2.09056 2.09881 2.09294 1.84461 1.82234 1.89959 1.99172 1.93869 1.95740 2.18032 2.06086 2.04034 1.86174 1.87392 1.97635 1.87017 1.92349 1.95272 1.74825 -1.43835 -1.22919 2.94757 0.85432 2.09633 -1.04512 -0.00390 3.13783 -2.10096 1.04078 3.12898 -1.06368 1.03865 -1.01138 1.07915 -3.10171 1.04471 3.13523 -1.04562 1.06503 -3.13977 -1.06215 -1.04431 1.03407 3.11169 -3.11205 -1.03367 1.04395 -3.13568 -1.04528 1.05695 -1.05034 1.04007 -3.14090 1.00675 3.09715 -1.08381 3.13425 0.00126 -0.00748 -3.14047 -3.13831 0.00757 0.00341 -3.13389 0.00360 -3.13475 3.13674 -0.00160 0.00450 -3.12578 -3.14132 0.01158 3.10131 0.00456 -0.04352 -3.14026 -3.10506 -0.00853 0.02527 3.12180 1.76950 -1.30860 -2.52153 0.68355 -0.28799 2.91709 3.06453 0.98084 -1.09805 -0.13606 -2.21975 1.98455 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000017 0.005022 0.001129 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.690206e-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 1 2 3 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 16 16 16 17 15 16 18 18 18 17 7 8 9 10 11 12 19 20 21 22 23 24 25 26 27 13 28 14 29 15 30 15 31 17 32 33 18 1.8438 1.9306 1.4144 1.4104 1.4098 1.2521 1.5463 1.5593 1.5504 1.5592 1.418 1.4242 1.106 1.1054 1.1048 1.1057 1.1051 1.1057 1.106 1.1047 1.1051 1.4135 1.0931 1.4083 1.0958 1.4112 1.095 1.4151 1.0955 1.5009 1.1 1.0983 1.566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 15 7 7 7 8 8 9 6 6 11 6 6 6 19 19 20 6 6 6 22 22 23 6 6 6 25 25 26 7 7 13 7 7 14 11 11 15 12 12 15 1 1 13 1 1 1 17 17 32 5 5 16 2 2 2 3 3 4 1 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 16 8 9 10 9 10 10 11 12 12 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 13 28 28 14 29 29 15 30 30 15 31 31 13 14 14 17 32 33 32 33 33 16 18 18 3 4 17 4 17 17 100.0247 109.2706 112.4116 109.1583 108.3647 109.3138 108.2752 122.728 119.7485 117.5235 110.0083 110.9658 111.8218 108.2617 107.8097 107.8427 111.8919 109.4687 111.7846 107.5148 108.4641 107.5321 110.0145 111.8115 110.8722 107.8168 108.3079 107.8925 121.5217 120.176 118.3005 121.6225 119.8773 118.4997 119.7536 120.3421 119.904 119.6587 120.3814 119.9566 119.7821 120.2498 119.9176 105.6564 104.404 108.8458 114.1275 111.0884 112.16 124.9239 118.0748 116.9049 106.6663 107.3683 113.2534 107.1511 110.2071 111.8713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 16 16 15 15 15 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 12 12 6 6 11 11 7 7 28 28 7 7 29 29 11 11 30 30 12 12 31 31 1 1 32 32 33 33 5 5 5 16 16 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 15 15 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 13 14 17 32 33 11 12 11 12 11 12 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 13 28 13 28 14 29 14 29 15 30 15 30 15 31 15 31 1 14 1 14 1 13 1 13 5 18 5 18 5 18 2 3 4 2 3 100.1231 -82.4647 -70.4438 168.8738 48.9296 120.2125 -59.7997 -0.1334 179.8543 -120.2903 59.6975 179.2479 -60.9729 59.4837 -57.9578 61.8215 -177.7219 59.8468 179.626 -59.9174 61.0403 -179.8779 -60.8417 -59.8276 59.2543 178.2904 -178.2932 -59.2113 59.8248 -179.6455 -59.875 60.5735 -60.175 59.5955 -179.956 57.6857 177.4562 -62.0953 179.568 0.0588 -0.42 -179.9292 -179.8079 0.4502 0.1805 -179.5615 0.2114 -179.6164 179.7295 -0.0983 0.2654 -179.0792 -179.9892 0.6661 177.6693 0.2483 -2.5021 -179.9231 -177.8904 -0.4816 1.4571 178.8659 101.416 -74.9337 -144.4669 39.1834 -16.4646 167.1857 175.6513 56.259 -62.8423 -7.7405 -127.1328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 261.19870959999986 AuxInfo=1/0/N:8,9,10,11,12,13,14,16,7,15,17,6,18,2,3,4,5,1/E:(1,2,3)(4,5)(6,7)(14,15,16)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,17.1/rA:33SFFFO1CC3CCCC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s7;s7;s11;s12;s1s13s14;s1;s5s16;s2s3s4s17;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.873222 0.000000 4.134094 2.122493 0.000000 4.246177 2.121733 2.121636 0.000000 3.404864 3.403212 3.257979 2.696980 0.000000 6.089974 8.565715 9.611990 8.986029 6.942796 0.000000 4.557844 7.065426 8.142883 7.600994 5.640036 1.532515 0.000000 6.760201 9.316532 10.573584 9.967748 8.139670 1.541192 2.523874 0.000000 6.830557 8.987034 10.015432 9.097618 7.117754 1.539981 2.541594 2.493070 0.000000 6.711723 9.277430 10.058680 9.654710 7.344802 1.541228 2.475059 2.524658 2.517122 0.000000 4.045245 6.201402 7.168554 6.442646 4.434120 2.561444 1.404195 3.762895 2.890503 3.377121 0.000000 4.008747 6.761734 7.935212 7.673250 5.897465 2.545338 1.406334 2.915967 3.826032 3.217351 2.417042 0.000000 2.756525 4.821391 5.807811 5.173757 3.294218 3.848747 2.437402 4.890726 4.271312 4.568905 1.397453 2.796412 0.000000 2.704855 5.529997 6.735708 6.652454 5.102588 3.837476 2.438697 4.271609 4.956386 4.447480 2.797628 1.396265 2.429482 0.000000 1.758341 4.401543 5.551629 5.311692 3.751941 4.334457 2.802207 5.082663 5.121600 4.995459 2.410298 2.409898 1.395351 1.397112 0.000000 1.816249 2.924977 3.121841 3.736161 2.404270 6.820637 5.347658 7.766754 7.487554 7.133342 4.614045 5.017262 3.319357 3.860644 2.804908 0.000000 2.600394 2.446604 2.430443 2.430799 1.198860 7.250539 5.823985 8.307479 7.627613 7.684387 4.789479 5.795244 3.471879 4.769455 3.465075 1.490174 0.000000 3.240145 1.337518 1.341505 1.335721 2.391850 8.518973 7.058593 9.461507 8.849062 9.092073 6.037168 6.938220 4.675575 5.798809 4.530085 2.570148 1.567005 0.000000 7.838202 10.366144 11.597490 10.936029 9.056352 2.189533 3.484229 1.095424 2.693067 2.825392 4.632960 3.984834 5.855128 5.355344 6.143121 8.794686 9.296399 10.475863 0.000000 6.586083 9.002877 10.430935 9.699811 8.119319 2.191088 2.758021 1.095705 2.790618 3.487685 3.836243 3.067408 4.840784 4.258367 5.001335 7.782537 8.242484 9.260649 1.766103 0.000000 6.681051 9.382441 10.627306 10.224910 8.397185 2.201632 2.829405 1.095107 3.468929 2.749622 4.211566 2.708727 5.166909 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3.900872 3.082826 2.430200 0.000000 2.824151 5.049477 5.499570 3.895355 3.503648 3.903463 2.470798 4.821806 4.325671 4.815248 1.413528 2.815835 0.000000 2.833881 5.897777 6.606684 5.580549 4.233647 3.878656 2.472823 4.399300 5.044986 4.393711 2.818512 1.408252 2.446662 0.000000 1.843771 4.737486 5.515376 4.246212 3.455708 4.401202 2.855310 5.123801 5.214959 5.114323 2.443260 2.440897 1.411218 1.415117 0.000000 1.930591 2.809501 3.625998 3.548134 2.443814 6.887081 5.415692 7.791715 7.672331 7.167228 4.955327 4.809914 3.772524 3.587053 2.892391 0.000000 2.746584 2.490351 2.442853 2.466731 1.252139 6.813669 5.425006 7.938026 7.332593 7.079158 4.706946 5.186795 3.592608 4.213554 3.268923 1.500873 0.000000 3.392952 1.414383 1.410402 1.409771 2.421977 7.903849 6.512922 9.023379 8.217939 8.330184 5.545992 6.439481 4.334742 5.444938 4.268312 2.613854 1.566027 0.000000 7.986315 10.790356 10.982377 9.609782 8.357718 2.198834 3.498154 1.106002 2.740281 2.779985 4.573401 4.106494 5.825660 5.459330 6.195676 8.818961 8.907309 9.998973 0.000000 6.767838 9.658628 10.123087 8.530688 7.713838 2.210608 2.794777 1.105378 2.786742 3.517352 3.606926 3.419973 4.689077 4.540581 5.079357 7.900711 8.059474 9.008303 1.792008 0.000000 6.736703 9.768625 10.193898 8.913529 7.554038 2.220990 2.795355 1.104800 3.503878 2.807640 4.086511 2.799330 5.052679 4.070348 5.045993 7.599673 7.939627 9.123754 1.786416 1.786286 0.000000 6.921224 9.123584 9.131379 7.491499 6.913294 2.214701 2.861759 2.781825 1.105748 3.506019 2.868578 4.215853 4.200653 5.217099 5.210640 7.818051 7.485472 8.217011 3.093390 2.589887 3.816950 0.000000 8.077254 10.294719 10.070829 8.702458 7.611004 2.183415 3.521284 2.739971 1.105150 2.737780 4.011937 4.734249 5.425114 5.979115 6.266113 8.706336 8.369868 9.281254 2.492956 3.119583 3.754134 1.783135 0.000000 6.927346 8.781046 8.387452 7.086254 6.029136 2.213287 2.858541 3.506299 1.105657 2.778315 2.866262 4.211526 4.193832 5.211113 5.201861 7.382357 6.849127 7.682050 3.762017 3.816467 4.387687 1.794314 1.783259 0.000000 7.996687 10.377979 10.100354 9.159892 7.317117 2.198815 3.496858 2.782774 2.736257 1.105985 4.571169 4.105597 5.819223 5.456040 6.187896 8.269027 8.145591 9.372929 2.560295 3.799486 3.148833 3.759254 2.487736 3.086716 0.000000 6.753309 9.306264 9.220602 8.421718 6.360704 2.220663 2.796005 2.804786 3.502444 1.104655 4.088365 2.798481 5.049913 4.067699 5.040020 6.943169 7.059308 8.422880 3.140436 3.827991 2.615943 4.387957 3.750798 3.814348 1.786365 0.000000 6.782857 8.847780 8.403169 7.635841 5.616344 2.209152 2.787705 3.516437 2.785711 1.105139 3.601176 3.409454 4.672881 4.525382 5.057341 6.800461 6.531780 7.768446 3.798167 4.382022 3.828206 3.815519 3.119398 2.586630 1.792322 1.786541 0.000000 4.982054 6.867760 6.860295 5.214794 4.786336 2.825992 2.182692 3.936634 2.515243 3.935825 1.093135 3.430684 2.158270 3.911387 3.422554 5.760524 5.285655 5.931715 4.690084 3.808832 4.607984 2.291717 3.597531 2.290898 4.687085 4.609697 3.805214 0.000000 4.991481 7.979143 8.419096 7.454944 5.739689 2.765317 2.187224 2.928655 4.279477 2.931357 3.430212 1.095758 3.911424 2.157882 3.425183 5.545330 6.045542 7.380997 3.828185 3.475232 2.303747 4.719632 4.917317 4.718054 3.833211 2.309012 3.474114 4.349518 0.000000 2.946265 4.498996 4.930183 3.053043 3.456039 4.782909 3.460115 5.733818 4.934862 5.725634 2.181935 3.910823 1.094990 3.438752 2.175161 3.878395 3.425304 3.773737 6.698332 5.503066 6.058006 4.677940 6.036864 4.669904 6.689726 6.053776 5.484268 2.484988 5.006398 0.000000 2.961910 6.064376 6.943944 6.141614 4.698875 4.747724 3.463340 5.091637 6.027121 5.093622 3.913887 2.177997 3.438868 1.095467 2.179629 3.560673 4.519009 5.795733 6.123314 5.270845 4.555574 6.233125 6.904286 6.231402 6.126884 4.561243 5.268130 5.006747 2.485225 4.343051 0.000000 2.448238 2.491517 3.682189 3.925671 3.294584 7.946911 6.460050 8.788646 8.748919 8.232420 5.990443 5.781580 4.744894 4.484963 3.821585 1.100045 2.193739 2.802840 9.832005 8.860221 8.545162 8.858296 9.788813 8.470676 9.335248 7.959404 7.880256 6.786024 6.463541 4.747895 4.282775 0.000000 2.510608 3.874092 4.392537 4.460401 2.629328 6.515025 5.124222 7.400241 7.452087 6.603035 4.941763 4.344708 3.973804 3.204834 2.947878 1.098258 2.155218 3.546180 8.392265 7.642295 7.108740 7.730552 8.426551 7.200746 7.694651 6.253395 6.252568 5.835635 4.922930 4.342992 3.022573 1.824190 0.000000 0.8181769 0.1637399 0.1531919 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= 211 211 211 211 211 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51143 LenC2= 8684 LenP2D= 27721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.10D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1275.60391380031 -1275.53994638851 0.063967411804 -1275.91798112758 -0.378034739070 -1275.96458659978 -0.046605472196 -1276.03230010754 -0.067713507762 -1276.03439106637 -0.002090958837 -1276.03456871551 -0.000177649137 -1276.03462640610 -0.000057690586 -1276.03463157510 -0.000005169007 -1276.03466937778 -0.000037802677 -1276.03466955996 -0.000000182177 -1276.03466962683 -0.000000066875 -1276.03466987623 -0.000000249393 -1276.03466990520 -0.000000028972 -1276.03466990648 -0.000000001279 -1276.03466990670 -0.000000000222 -1276.03466990673 -0.000000000027 -1276.03466990672 0.000000000008 -1276.03466991 18 1.272333808929e+03 -5.937449658758e+03 1.923121019823e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.62263651e+00 1.26153411e-01 -1.01279923e+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 32 33 16 9 9 9 8 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 -0.013060960 -0.045306885 -0.001549930 0.015717999 -0.069500028 -0.005189411 -0.047823330 0.022568035 -0.052096375 -0.004442144 0.027591469 0.061895087 0.028525495 0.064351077 0.042141584 0.001029509 -0.000882244 0.002665516 0.010558668 0.001309704 0.003045574 0.002047107 -0.002056024 -0.000776482 -0.000116788 0.001583352 0.001469938 0.002675184 0.003343130 -0.002773810 -0.000568608 0.006591340 0.004154461 0.004597677 -0.003268923 -0.003542651 -0.002400151 0.008368103 0.008077989 0.005337764 -0.005800398 -0.006386305 0.011320726 0.006191106 -0.000053777 -0.011401774 0.023748614 -0.030012560 -0.034466620 -0.047585233 -0.033306558 0.026289267 0.015494768 -0.000911728 0.005865228 0.003557627 0.000991508 -0.002410350 -0.004173675 0.004357691 0.000934371 -0.002429377 -0.005275549 -0.002434914 -0.004266033 0.004496397 0.006447662 0.000972384 -0.001172822 -0.002315104 0.005659475 0.000411123 0.007585300 0.001547647 0.001737135 -0.001201518 -0.003670599 -0.005759970 -0.004462020 0.004938672 0.000869549 -0.000156798 0.000461120 0.001733006 0.000862261 -0.001655556 -0.001441008 0.000072017 -0.000838036 0.000611273 -0.002365609 -0.001486323 -0.001593384 -0.000074093 -0.001362597 0.006318127 -0.000165453 -0.003995691 0.006866363 0.069500028 0.018115902 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1276.07020371705 -1276.07132917782 -0.001125460763 -1276.07131463136 0.000014546458 -1276.07133672514 -0.000022093780 -1276.07162399434 -0.000287269205 -1276.07162224073 0.000001753612 -1276.07162499081 -0.000002750082 -1276.07162492765 0.000000063167 -1276.07162509144 -0.000000163792 -1276.07162509807 -0.000000006629 -1276.07162509825 -0.000000000186 -1276.07162509831 -0.000000000055 -1276.07162509831 0.000000000000 -1276.07162510 13 1.270811215943e+03 -5.918243086818e+03 1.914642774251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V 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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 H 1S 2S 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 32 H 1S 2S 33 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 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1.79180 1.79577 1.80613 0.21181 0.21218 0.20965 0.61597 0.65340 0.79914 0.36630 0.61827 0.76663 1.13103 0.86123 1.03182 0.90945 1.29688 1.20550 1.40619 0.43115 0.38703 0.49822 1.13104 0.86123 1.03290 0.91199 1.29478 1.20126 1.40965 0.43205 0.38148 0.49455 1.13104 0.86123 1.03297 0.91098 1.37739 1.40708 1.12083 0.47944 0.49637 0.33233 1.13260 0.85903 0.98634 0.87019 1.08556 1.07631 1.18434 0.31339 0.24705 0.38761 1.17439 0.81397 0.72551 0.51460 0.84449 0.85484 0.86348 0.04756 0.01764 0.01037 1.17447 0.81388 0.75778 0.43592 0.89642 0.77726 0.88395 -0.15349 0.10828 -0.19806 1.17428 0.81427 0.72577 0.70061 0.88788 0.88636 0.92207 0.18307 0.16587 0.23549 1.17426 0.81424 0.72334 0.71762 0.92045 0.90729 0.87676 0.24717 0.21154 0.15302 1.17428 0.81427 0.72572 0.70099 0.91952 0.89203 0.88520 0.22714 0.18505 0.17006 1.17438 0.81398 0.75103 0.57421 0.89887 0.80483 0.91326 0.02829 0.23627 0.20320 1.17437 0.81401 0.75225 0.54184 0.91299 0.80140 0.90265 0.14558 0.19013 0.14602 1.17442 0.81397 0.75631 0.54463 0.92290 0.78079 0.89781 0.07466 0.15394 0.10186 1.17441 0.81400 0.75358 0.54151 0.90006 0.80295 0.90339 -0.03962 0.22167 0.18264 1.17442 0.81401 0.73883 0.63127 0.82601 0.82952 0.91719 0.05209 0.19265 0.05974 1.17432 0.81414 0.72062 0.80401 0.93855 0.83360 0.88430 0.29227 0.12655 0.17467 1.17463 0.81396 0.79889 0.32421 0.79302 0.84257 0.82684 0.05739 0.04977 0.12376 1.17495 0.81377 0.82712 0.31862 0.80193 0.67910 0.78557 0.08284 0.07125 0.08628 0.51062 0.27760 0.51041 0.26483 0.51313 0.27252 0.51135 0.27161 0.51104 0.26950 0.51113 0.26808 0.51068 0.27831 0.51321 0.27302 0.51019 0.26131 0.51741 0.22724 0.51684 0.24991 0.51252 0.22974 0.51430 0.23729 0.50255 0.19419 0.50393 0.18599 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S F F F O 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 0.231532 -0.158499 -0.150932 -0.149663 -0.142412 0.133154 0.503597 -0.695659 -0.745688 -0.694256 -0.398330 -0.381248 -0.221295 -0.254600 -0.235739 -0.763041 0.194960 0.358557 0.211787 0.224758 0.214355 0.217032 0.219462 0.220788 0.211011 0.213771 0.228509 0.255353 0.233240 0.257743 0.248412 0.303259 0.310080 0.00000 1.43999879e+00 -4.43510154e-01 -7.85733541e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6601 -1.1273 -1.9971 4.3192 -109.0288 -121.6030 -105.9923 5.2046 7.0793 3.3632 3.1792 -9.3950 6.2157 5.2046 7.0793 3.3632 -28.4115 -4.3031 -12.4042 -23.9681 -2.0259 -25.6732 -37.5487 -6.5810 0.6404 4.8116 -7028.6583 -1024.5921 -745.8554 44.9508 -3.6727 -38.7793 -116.9099 -81.3178 -102.5251 -1389.8150 -1276.3082 -294.1732 -20.7846 -31.2778 -28.3269 0 -1276.0716251 7.713E-9 2.571E-5 2.363679,-6.9849204,4.6212413,3.8695181,5.2632521,2.500483 C01 [X(C13H15F3O1S1)] 1.4399988 -0.4435102 -0.7857335 @ -0.000003462 0.000007441 -0.000036386 -0.000017431 -0.000054971 -0.000032034 0.000049128 -0.000052855 -0.000001060 -0.000007418 0.000003098 0.000017991 -0.000033994 -0.000047081 -0.000016016 0.000001716 0.000014881 -0.000010139 -0.000022870 0.000015341 0.000033721 0.000018617 -0.000021710 0.000005226 -0.000015562 -0.000002601 -0.000020963 0.000003725 -0.000002593 0.000007476 0.000010483 0.000006094 -0.000000418 -0.000005389 -0.000018283 -0.000004051 0.000015058 -0.000002165 0.000032329 0.000011875 0.000001703 0.000002550 -0.000006718 -0.000013789 -0.000035391 0.000017298 -0.000093674 0.000059824 0.000033019 0.000097157 -0.000023994 -0.000041057 0.000122765 0.000034788 0.000002056 0.000000134 0.000006362 -0.000002819 0.000002187 0.000003951 0.000002161 0.000003499 0.000010167 -0.000011219 -0.000002529 0.000003151 0.000003834 -0.000001079 -0.000003229 -0.000001853 0.000004163 -0.000002467 0.000004384 0.000002255 -0.000002558 0.000000567 0.000003302 -0.000001855 -0.000001774 0.000001665 -0.000004547 0.000013741 0.000008548 0.000005348 -0.000001830 0.000003632 -0.000000838 -0.000002518 -0.000000823 -0.000013774 -0.000008072 -0.000001540 0.000001374 -0.000005089 0.000016241 -0.000012718 0.000001411 0.000001587 -0.000001823 261.19870959999986 AuxInfo=1/0/N:8,9,10,11,12,13,14,16,7,15,17,6,18,2,3,4,5,1/E:(1,2,3)(4,5)(6,7)(14,15,16)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,17.1/rA:33SFFFO1CC3CCCC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s7;s7;s11;s12;s1s13s14;s1;s5s16;s2s3s4s17;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000185197 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H15F3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.19870959999986 0 1 AuxInfo=1/0/N:8,9,10,11,12,13,14,16,7,15,17,6,18,2,3,4,5,1/E:(1,2,3)(4,5)(6,7)(14,15,16)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,17.1/rA:33SFFFO1CC3CCCC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s7;s7;s11;s12;s1s13s14;s1;s5s16;s2s3s4s17;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14483.inp" -scrdir="/scratch/" chk=000185197-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 000185197 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 19 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000061 0.114987 0.028545 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.144921e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1456.7175225863 218 504 218 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.19870959999986 AuxInfo=1/0/N:8,9,10,11,12,13,14,16,7,15,17,6,18,2,3,4,5,1/E:(1,2,3)(4,5)(6,7)(14,15,16)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,17.1/rA:33SFFFO1CC3CCCC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s7;s7;s11;s12;s1s13s14;s1;s5s16;s2s3s4s17;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.350222 0.000000 4.745297 2.265821 0.000000 3.672333 2.275604 2.269226 0.000000 3.572922 3.624443 2.886309 2.966100 0.000000 6.244292 8.790555 8.826228 7.547076 6.196868 0.000000 4.698430 7.315517 7.529907 6.221935 4.966191 1.546263 0.000000 6.897476 9.759358 10.059767 8.663114 7.472528 1.559315 2.532563 0.000000 7.007908 9.206907 9.052133 7.634901 6.629152 1.550418 2.573469 2.521636 0.000000 6.909271 9.305290 9.096621 8.166428 6.296234 1.559216 2.530718 2.543794 2.520134 0.000000 4.142826 6.392161 6.577020 5.041262 4.306691 2.602443 1.418043 3.654030 2.913973 3.652852 0.000000 4.144439 7.071234 7.515194 6.419801 4.908695 2.569990 1.424233 3.086104 3.900872 3.082825 2.430200 0.000000 2.824151 5.049478 5.499570 3.895355 3.503648 3.903462 2.470798 4.821806 4.325671 4.815247 1.413528 2.815835 0.000000 2.833881 5.897777 6.606684 5.580549 4.233648 3.878655 2.472823 4.399300 5.044986 4.393711 2.818511 1.408252 2.446661 0.000000 1.843771 4.737486 5.515375 4.246211 3.455708 4.401202 2.855310 5.123802 5.214960 5.114323 2.443261 2.440898 1.411218 1.415117 0.000000 1.930591 2.809501 3.625998 3.548134 2.443813 6.887080 5.415692 7.791715 7.672331 7.167227 4.955327 4.809914 3.772524 3.587053 2.892390 0.000000 2.746584 2.490351 2.442853 2.466731 1.252139 6.813668 5.425006 7.938027 7.332593 7.079158 4.706946 5.186794 3.592608 4.213555 3.268922 1.500872 0.000000 3.392952 1.414384 1.410402 1.409770 2.421977 7.903848 6.512923 9.023379 8.217939 8.330184 5.545993 6.439480 4.334742 5.444938 4.268312 2.613854 1.566028 0.000000 7.986315 10.790355 10.982376 9.609782 8.357718 2.198835 3.498153 1.106001 2.740281 2.779985 4.573400 4.106494 5.825660 5.459329 6.195676 8.818961 8.907309 9.998972 0.000000 6.767838 9.658628 10.123086 8.530689 7.713838 2.210609 2.794777 1.105378 2.786742 3.517352 3.606926 3.419973 4.689076 4.540580 5.079357 7.900711 8.059473 9.008303 1.792008 0.000000 6.736703 9.768624 10.193898 8.913528 7.554038 2.220989 2.795354 1.104799 3.503878 2.807639 4.086510 2.799330 5.052679 4.070348 5.045993 7.599673 7.939626 9.123753 1.786415 1.786286 0.000000 6.921224 9.123584 9.131379 7.491499 6.913293 2.214702 2.861759 2.781825 1.105748 3.506019 2.868577 4.215853 4.200653 5.217098 5.210640 7.818051 7.485472 8.217010 3.093390 2.589888 3.816950 0.000000 8.077254 10.294720 10.070830 8.702459 7.611005 2.183416 3.521284 2.739971 1.105150 2.737781 4.011938 4.734249 5.425114 5.979116 6.266114 8.706336 8.369868 9.281255 2.492956 3.119584 3.754134 1.783135 0.000000 6.927346 8.781046 8.387452 7.086255 6.029136 2.213286 2.858541 3.506298 1.105657 2.778314 2.866262 4.211526 4.193832 5.211113 5.201862 7.382357 6.849127 7.682050 3.762016 3.816467 4.387686 1.794314 1.783259 0.000000 7.996687 10.377979 10.100354 9.159892 7.317117 2.198814 3.496857 2.782773 2.736257 1.105985 4.571168 4.105597 5.819222 5.456040 6.187896 8.269026 8.145591 9.372929 2.560295 3.799485 3.148832 3.759254 2.487736 3.086715 0.000000 6.753309 9.306264 9.220602 8.421719 6.360705 2.220663 2.796005 2.804785 3.502445 1.104655 4.088365 2.798481 5.049913 4.067699 5.040020 6.943169 7.059308 8.422880 3.140436 3.827991 2.615943 4.387958 3.750799 3.814349 1.786365 0.000000 6.782857 8.847780 8.403169 7.635841 5.616344 2.209151 2.787705 3.516436 2.785710 1.105139 3.601175 3.409454 4.672881 4.525382 5.057341 6.800461 6.531780 7.768446 3.798166 4.382021 3.828205 3.815518 3.119398 2.586630 1.792322 1.786541 0.000000 4.982053 6.867760 6.860295 5.214794 4.786335 2.825992 2.182693 3.936634 2.515244 3.935824 1.093135 3.430684 2.158269 3.911387 3.422554 5.760524 5.285655 5.931714 4.690084 3.808833 4.607983 2.291717 3.597532 2.290899 4.687085 4.609697 3.805213 0.000000 4.991481 7.979143 8.419096 7.454944 5.739689 2.765317 2.187224 2.928655 4.279477 2.931357 3.430212 1.095758 3.911423 2.157882 3.425183 5.545329 6.045541 7.380996 3.828185 3.475232 2.303747 4.719632 4.917317 4.718054 3.833211 2.309012 3.474114 4.349518 0.000000 2.946265 4.498996 4.930183 3.053043 3.456039 4.782909 3.460116 5.733819 4.934861 5.725633 2.181935 3.910823 1.094990 3.438752 2.175161 3.878395 3.425304 3.773737 6.698332 5.503066 6.058005 4.677940 6.036864 4.669904 6.689726 6.053776 5.484268 2.484987 5.006399 0.000000 2.961910 6.064376 6.943943 6.141613 4.698875 4.747723 3.463340 5.091638 6.027121 5.093621 3.913887 2.177997 3.438868 1.095467 2.179629 3.560673 4.519008 5.795732 6.123314 5.270845 4.555574 6.233125 6.904286 6.231402 6.126884 4.561243 5.268130 5.006746 2.485225 4.343051 0.000000 2.448238 2.491517 3.682188 3.925671 3.294583 7.946911 6.460050 8.788647 8.748919 8.232419 5.990444 5.781580 4.744895 4.484964 3.821585 1.100045 2.193739 2.802840 9.832005 8.860221 8.545162 8.858296 9.788814 8.470676 9.335248 7.959405 7.880256 6.786024 6.463541 4.747895 4.282775 0.000000 2.510608 3.874092 4.392536 4.460401 2.629327 6.515025 5.124222 7.400241 7.452087 6.603035 4.941763 4.344708 3.973804 3.204835 2.947878 1.098258 2.155218 3.546180 8.392265 7.642295 7.108739 7.730552 8.426552 7.200746 7.694650 6.253395 6.252568 5.835635 4.922930 4.342993 3.022573 1.824191 0.000000 C13H15F3OS 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 0 261.19870959999986 AuxInfo=1/0/N:8,9,10,11,12,13,14,16,7,15,17,6,18,2,3,4,5,1/E:(1,2,3)(4,5)(6,7)(14,15,16)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,17.1/rA:33SFFFO1CC3CCCC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s7;s7;s11;s12;s1s13s14;s1;s5s16;s2s3s4s17;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8181771 0.1637400 0.1531919 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51143 LenC2= 8684 LenP2D= 27721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.10D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1275.63650803682 -1275.44469674223 0.191811294583 -1275.92238532170 -0.477688579463 -1275.97251079442 -0.050125472726 -1276.06438628350 -0.091875489079 -1276.07079648224 -0.006410198735 -1276.07137239061 -0.000575908372 -1276.07148370481 -0.000111314203 -1276.07149190614 -0.000008201332 -1276.07162529247 -0.000133386332 -1276.07162457116 0.000000721316 -1276.07162575439 -0.000001183233 -1276.07162585880 -0.000000104405 -1276.07162592439 -0.000000065595 -1276.07162592724 -0.000000002847 -1276.07162592764 -0.000000000402 -1276.07162592762 0.000000000019 -1276.07162593 17 1.270811221819e+03 -5.918242946533e+03 1.914642576200e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185763. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 3.64D+02 7.80D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 8.91D+01 1.64D+00. 99 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 4.42D-01 8.91D-02. 99 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 3.26D-04 2.69D-03. 63 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 4.97D-08 2.13D-05. 15 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 5.35D-12 4.12D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 2.16D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 477 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.604 -11.944 148.367 -0.998 4.165 125.959 357.985 -26.774 301.674 8.406 1.873 243.635 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2037S 2017-10-11T00:26:48.000+02:00 -88.11439 -24.31892 -24.31597 -24.31513 -18.80450 -10.16224 -10.03866 -9.96250 -9.94854 -9.93014 -9.92799 -9.92483 -9.92257 -9.91791 -9.91552 -9.89102 -9.89019 -9.89016 -7.71459 -5.73820 -5.73333 -5.72329 -1.20248 -1.12663 -1.12419 -1.00114 -0.80187 -0.76707 -0.74509 -0.70068 -0.69096 -0.67068 -0.62583 -0.62406 -0.62243 -0.56949 -0.55881 -0.54894 -0.52885 -0.52839 -0.50410 -0.48308 -0.45414 -0.43030 -0.42415 -0.41839 -0.41200 -0.40803 -0.40198 -0.39836 -0.39751 -0.39062 -0.38773 -0.37939 -0.37540 -0.36881 -0.36079 -0.35691 -0.35527 -0.34409 -0.33830 -0.33044 -0.32549 -0.32421 -0.31007 -0.29696 -0.29112 -0.28547 -0.25267 -0.24077 -0.23417 -0.22140 -0.12872 -0.05933 -0.05211 -0.00659 0.00471 0.02323 0.03358 0.06793 0.07105 0.07773 0.08786 0.09910 0.10883 0.11401 0.11478 0.12106 0.12434 0.13006 0.14053 0.14612 0.15464 0.15825 0.15883 0.16879 0.16966 0.17751 0.19720 0.20355 0.20426 0.20642 0.21112 0.22986 0.23247 0.24426 0.25826 0.25935 0.26586 0.27399 0.28059 0.28827 0.29394 0.30717 0.30821 0.31602 0.32074 0.32513 0.33998 0.34600 0.35437 0.36306 0.36971 0.38003 0.38470 0.38927 0.39757 0.40515 0.41086 0.41584 0.41846 0.43062 0.43413 0.44989 0.45793 0.47047 0.49328 0.49397 0.50493 0.50967 0.52177 0.54645 0.58559 0.60187 0.60433 0.61789 0.63501 0.65286 0.66634 0.68661 0.70295 0.70944 0.73270 0.75164 0.76956 0.77700 0.79945 0.81294 0.84678 0.86962 0.88613 0.89171 0.90671 0.92117 0.93026 0.94511 0.95327 0.96021 0.97795 0.98205 1.02043 1.03552 1.04818 1.07010 1.07836 1.08443 1.08840 1.10258 1.11869 1.13144 1.13967 1.14813 1.15175 1.15929 1.19171 1.21925 1.24771 1.25588 1.29800 1.34786 1.43999 1.49763 1.66102 1.79957 1.83915 2.09701 5.12496 5.16606 5.20552 7.45330 22.22668 22.31888 22.42341 22.52086 22.56132 22.56725 22.58968 22.62388 22.62542 22.65252 22.69885 22.70761 22.77893 41.50003 52.89748 52.91324 53.01986 191.70127 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S F F F O 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 0.231348 -0.158494 -0.150922 -0.149645 -0.142394 0.133254 0.503463 -0.695759 -0.745633 -0.694176 -0.398334 -0.381117 -0.221290 -0.254533 -0.235652 -0.762776 0.194893 0.358503 0.211813 0.224778 0.214358 0.217023 0.219441 0.220763 0.210980 0.213744 0.228491 0.255329 0.233223 0.257687 0.248397 0.303225 0.310012 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S F F F O C C C C C C C C C C C C C 0.231348 -0.158494 -0.150922 -0.149645 -0.142394 0.133254 0.503463 -0.044811 -0.088405 -0.040962 -0.143005 -0.147894 0.036397 -0.006136 -0.235652 -0.149539 0.194893 0.358503 0.00000 1.42753106e+00 8.16231431e-01 4.29024746e-01 2.26603543e+02 -1.19435885e+01 1.48367340e+02 -9.98430620e-01 4.16464885e+00 1.25958557e+02 -5.7090 -0.0020 -0.0019 -0.0012 4.0912 5.5957 17.0854 22.9344 33.1487 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7076 22.4291 33.0320 40.1720 55.6349 73.0095 91.0519 148.6304 175.6521 203.3013 220.2497 233.5129 248.4507 257.6640 270.0793 297.3452 309.5058 334.5084 341.2889 352.6570 379.5503 408.9626 413.1413 433.0090 438.7996 456.8473 498.3543 542.4376 554.9886 569.8900 587.4310 629.9699 673.9236 714.6984 724.9495 735.6345 832.5978 841.2603 850.7924 912.6135 920.9087 931.8243 944.4029 964.0525 979.2718 999.4786 1008.1947 1018.2597 1020.1205 1026.6439 1045.4921 1074.0643 1108.8772 1111.8304 1118.3620 1198.2130 1198.5232 1203.9555 1215.5372 1249.2958 1272.7929 1299.8041 1357.6438 1376.8099 1377.7741 1397.4234 1405.4449 1417.9923 1460.9605 1464.7370 1466.2777 1476.5982 1483.8021 1487.6910 1497.8294 1567.7753 1597.6547 1624.0248 2973.9489 2975.1960 2979.9871 3066.5478 3070.3177 3071.0303 3071.4825 3079.0398 3079.6514 3082.9109 3128.4984 3146.9741 3151.8801 3159.9199 3172.9351 8.7878 3.8762 9.8525 9.5776 3.8251 5.2287 6.7397 4.8907 4.3373 1.3867 3.6586 9.5625 3.9591 1.1123 3.5516 2.8794 1.1231 2.8393 3.7712 2.5510 11.7645 2.9309 3.3122 4.5908 9.2266 2.9389 6.0261 6.9762 3.0140 3.5443 5.9421 7.1674 8.8187 7.7616 5.8439 3.3999 2.5995 1.4437 1.3561 1.9895 1.7459 1.6518 1.2031 1.3380 1.3907 4.0781 5.3597 5.3325 1.5195 1.3857 11.4346 3.6523 1.6183 1.9795 1.4407 1.1582 1.1813 2.9394 2.5973 3.2546 3.0958 1.2813 4.6182 1.2312 1.2604 3.0293 1.2018 1.1227 1.0505 1.0885 1.1320 1.3484 1.2614 1.0691 1.0957 6.9598 6.1098 11.2816 1.0350 1.0347 1.0358 1.0567 1.1000 1.1001 1.1005 1.0995 1.0985 1.0995 1.0871 1.0896 1.0962 1.1102 1.0948 0.0014 0.0011 0.0063 0.0091 0.0070 0.0164 0.0329 0.0637 0.0788 0.0338 0.1046 0.3072 0.1440 0.0435 0.1526 0.1500 0.0634 0.1872 0.2588 0.1869 0.9985 0.2888 0.3331 0.5071 1.0467 0.3614 0.8818 1.2094 0.5470 0.6782 1.2081 1.6759 2.3598 2.3359 1.8095 1.0840 1.0617 0.6020 0.5783 0.9763 0.8724 0.8450 0.6322 0.7327 0.7858 2.4003 3.2098 3.2576 0.9317 0.8605 7.3640 2.4824 1.1724 1.4417 1.0617 0.9797 0.9998 2.5103 2.2610 2.9928 2.9549 1.2754 5.0153 1.3751 1.4097 3.4854 1.3986 1.3301 1.3211 1.3759 1.4339 1.7321 1.6363 1.3941 1.4484 10.0790 9.1885 17.5310 5.3936 5.3960 5.4197 5.8549 6.1097 6.1129 6.1171 6.1416 6.1384 6.1572 6.2690 6.3578 6.4160 6.5314 6.4941 0.9907 0.0650 0.1951 0.4272 0.1882 0.1546 0.2455 0.8480 0.2492 0.4499 1.6899 5.6882 0.0656 0.0869 1.6373 0.3076 0.0713 0.1591 5.4807 0.4577 3.9366 0.6596 1.4014 0.8117 4.4814 0.3071 14.1641 19.8370 32.1035 0.4063 9.8504 0.1113 0.9631 5.8325 1.4062 2.4513 4.6954 26.6735 22.7426 9.9509 3.4979 2.3045 0.2202 0.6126 1.6212 12.2910 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