Gaussian 09 GINC-KIMIK2072 CBGUSER 000106243 EM64L-G09RevD.01 31-Jul-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 248.21299999999985 0 1 AuxInfo=1/0/N:16,11,8,17,18,5,14,15,12,13,6,7,9,10,2,3,4,1/E:(16,17)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:34SOO1O1CC3C3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s6;s5;s7;s1s9;s8;s6;s10s12;s7;s9;s11;s14;s15s17;s5;s5;s8;s8;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23808.inp" -scrdir="/scratch/" chk=000106243.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 000106243 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 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 5 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 13 14 14 15 15 16 16 16 17 17 18 2 3 4 10 34 6 8 19 20 7 12 9 14 11 21 22 10 15 13 16 23 24 13 25 26 17 27 18 28 29 30 31 18 32 33 1.6319 1.4521 1.4514 1.7575 0.986 1.4976 1.5338 1.0951 1.0994 1.4043 1.395 1.4151 1.4044 1.5285 1.0971 1.0976 1.4045 1.4044 1.3951 1.5205 1.0962 1.0962 1.3918 1.0871 1.0857 1.3951 1.0855 1.3952 1.0828 1.0947 1.0946 1.0945 1.3917 1.0862 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 2 3 3 4 1 6 6 6 8 8 19 5 5 7 6 6 9 5 5 5 11 11 21 7 7 10 1 1 9 8 8 8 16 16 23 6 6 13 10 10 12 7 7 17 9 9 18 11 11 11 29 29 30 14 14 18 15 15 17 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 3 4 10 4 10 10 34 8 19 20 19 20 20 7 12 12 9 14 14 11 21 22 21 22 22 10 15 15 9 13 13 16 23 24 23 24 24 13 25 25 12 26 26 17 27 27 18 28 28 29 30 31 30 31 31 18 32 32 17 33 33 107.2765 108.403 104.8403 121.1264 107.5634 106.5163 115.4482 112.0449 112.1509 108.8034 111.2925 108.5763 103.5414 122.0163 117.2983 120.6854 119.2788 121.4414 119.2798 111.5814 110.0125 109.7255 109.4208 109.3789 106.5921 119.2745 119.2818 121.4437 122.8374 116.4899 120.6726 111.5099 109.8051 109.87 109.2506 109.0558 107.248 120.0385 120.9285 119.0326 120.0502 122.3892 117.5602 120.6733 122.7056 116.6137 120.671 123.8686 115.3908 110.9813 111.0146 110.2591 108.312 108.0827 108.0854 120.0461 119.9829 119.97 120.0479 120.0 119.948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3 4 10 2 2 3 3 4 4 8 8 19 19 20 20 6 6 6 19 19 19 20 20 20 5 5 12 12 5 5 7 7 6 6 14 14 6 6 9 9 5 5 5 21 21 21 22 22 22 7 7 15 15 7 7 10 10 1 1 9 9 8 8 8 23 23 23 24 24 24 6 6 25 25 7 7 27 27 9 9 28 28 14 14 32 32 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 2 2 2 10 10 10 10 10 10 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 12 12 12 12 9 9 9 9 14 14 14 14 11 11 11 11 11 11 11 11 11 10 10 10 10 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 34 34 34 9 13 9 13 9 13 7 12 7 12 7 12 11 21 22 11 21 22 11 21 22 9 14 9 14 13 25 13 25 10 15 10 15 17 27 17 27 16 23 24 16 23 24 16 23 24 1 13 1 13 18 28 18 28 12 26 12 26 29 30 31 29 30 31 29 30 31 10 26 10 26 18 32 18 32 17 33 17 33 15 33 15 33 -52.5337 175.089 61.6292 69.9027 -109.9969 -176.136 3.9644 -44.8824 135.218 -89.9789 89.9987 36.0248 -143.9975 149.9581 -30.0643 -178.4312 59.9263 -57.0386 55.0984 -66.5441 176.4911 -58.2359 -179.8784 63.1568 -179.9941 -0.0003 0.029 -179.9772 -179.9969 -0.2321 -0.0189 179.7459 -0.0075 179.9945 179.9985 0.0006 179.9824 1.0002 -0.0238 -179.006 178.3352 -60.4271 57.2992 -59.6804 61.5572 179.2836 56.7416 177.9793 -64.2944 -179.9196 -0.0241 0.0783 179.9738 0.0137 176.839 -179.9841 -3.1589 179.9365 0.1834 0.0346 -179.7185 60.1688 -60.3485 179.8977 -61.3911 178.0916 58.3379 -178.3215 61.1612 -58.5925 -0.013 179.7519 -179.7822 -0.0174 0.0327 -179.6056 179.0748 -0.5635 -0.0051 179.2571 -177.0874 2.1747 -0.0181 -179.2807 179.6202 0.3577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 204 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 34 34 34 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= 10440 NPrTT= 52428 LenC2= 9216 LenP2D= 29665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.67D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00319 0.00390 0.00480 0.00495 0.00920 0.01626 0.01655 0.01991 0.02013 0.02054 0.02110 0.02121 0.02142 0.02152 0.02167 0.02178 0.02188 0.02202 0.02225 0.02511 0.03564 0.03595 0.04355 0.04835 0.04890 0.05498 0.05558 0.05609 0.08114 0.08376 0.08391 0.09397 0.09619 0.11244 0.12229 0.12260 0.13037 0.15744 0.15977 0.15998 0.16001 0.16002 0.16006 0.16013 0.16056 0.16077 0.16684 0.17423 0.19497 0.21898 0.21941 0.22068 0.22294 0.22533 0.22739 0.23749 0.24617 0.24782 0.25020 0.25619 0.27689 0.28884 0.29464 0.29687 0.30944 0.33203 0.33964 0.33987 0.34065 0.34116 0.34128 0.34272 0.34295 0.34345 0.34499 0.35149 0.35250 0.35323 0.35333 0.35358 0.35768 0.39117 0.41772 0.42806 0.43807 0.45636 0.45801 0.46172 0.46455 0.46594 0.47661 0.48519 0.50315 0.67798 0.87592 RFO step: Lambda=-2.27537082D-08. 1 2 0.00036991 0.00000017 0.00000015 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.52017 3.05787 3.06312 3.55554 1.89302 2.87219 2.94223 2.09248 2.09079 2.73776 2.64842 2.75468 2.71192 2.92008 2.09368 2.09412 2.70427 2.70935 2.62383 2.91738 2.09654 2.09591 2.68901 2.06986 2.06847 2.63678 2.06731 2.63644 2.06577 2.09033 2.09024 2.08858 2.69845 2.06956 2.06937 1.90572 1.87166 1.67637 2.07447 1.90380 1.98775 1.86750 1.97031 1.93850 1.90438 1.90084 1.89016 1.85554 2.12175 2.07954 2.08155 2.09896 2.12703 2.05719 1.96276 1.91618 1.90228 1.91256 1.91286 1.85399 2.02767 2.08744 2.16807 2.12335 1.99171 2.16812 1.96536 1.90749 1.90753 1.91265 1.91275 1.85476 2.12532 2.08415 2.07369 2.06466 2.09986 2.11863 2.11963 2.07965 2.08389 2.10201 2.08576 2.09531 1.93808 1.93765 1.94399 1.87837 1.88168 1.88136 2.09704 2.09609 2.09005 2.10306 2.09025 2.08987 1.24691 -1.02237 -3.07034 1.26302 -1.87921 -3.05264 0.08831 -0.68986 2.45109 -1.39406 1.71907 0.74673 -2.42332 2.78663 -0.38342 3.13870 1.00441 -1.01964 0.97702 -1.15728 3.10186 -1.03388 3.11501 1.09096 3.10403 -0.03534 -0.00907 3.13474 -3.09881 0.03589 0.01499 -3.13350 0.00267 -3.14139 -3.14106 -0.00194 3.14051 -0.00718 0.00109 3.13658 3.13264 -1.02057 1.00252 -1.01421 1.11577 3.13886 1.01383 -3.13938 -1.11629 3.13880 -0.00208 -0.00019 -3.14108 0.00329 -3.12213 -3.14098 0.01678 -3.13331 -0.00114 0.00763 3.13979 1.04370 -1.04531 3.14114 -1.08335 3.11082 1.01408 -3.11231 1.08186 -1.01488 -0.01420 3.13693 3.13425 0.00219 -0.00151 3.13774 -3.13699 0.00226 -0.00372 -3.14040 3.12161 -0.01507 0.00282 3.13951 -3.13643 0.00025 0.00004 -0.00003 0.00008 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -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 0.00000 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 0.00001 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 0.00011 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00006 0.00005 -0.00009 0.00001 0.00006 0.00005 0.00009 0.00009 0.00005 0.00006 -0.00005 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00003 0.00005 0.00004 0.00002 0.00001 -0.00006 -0.00007 0.00002 -0.00002 0.00002 -0.00001 -0.00006 -0.00002 -0.00005 -0.00001 0.00020 -0.00003 0.00008 -0.00006 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00003 0.00001 0.00000 -0.00009 -0.00004 0.00004 0.00011 -0.00005 0.00001 -0.00013 -0.00005 0.00003 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 -0.00003 0.00005 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 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0.00010 0.00017 0.00007 0.00014 0.00009 0.00008 0.00007 0.00004 0.00003 0.00002 0.00005 0.00004 0.00003 0.00016 0.00017 0.00024 0.00025 0.00017 0.00016 0.00008 0.00008 -0.00007 0.00000 -0.00009 -0.00001 -0.00008 -0.00007 -0.00007 -0.00007 -0.00006 -0.00007 -0.00006 -0.00005 -0.00006 -0.00003 -0.00010 -0.00008 -0.00015 0.00008 0.00008 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00012 -0.00011 -0.00011 -0.00011 3.52048 3.05786 3.06321 3.55550 1.89302 2.87219 2.94225 2.09246 2.09080 2.73776 2.64842 2.75467 2.71195 2.92007 2.09369 2.09413 2.70427 2.70935 2.62380 2.91739 2.09654 2.09591 2.68902 2.06986 2.06846 2.63677 2.06731 2.63643 2.06578 2.09034 2.09025 2.08858 2.69850 2.06957 2.06937 1.90564 1.87178 1.67625 2.07449 1.90380 1.98776 1.86743 1.97020 1.93854 1.90443 1.90082 1.89021 1.85554 2.12176 2.07952 2.08155 2.09893 2.12704 2.05721 1.96280 1.91612 1.90229 1.91257 1.91287 1.85399 2.02769 2.08743 2.16806 2.12326 1.99180 2.16813 1.96536 1.90749 1.90753 1.91264 1.91276 1.85476 2.12534 2.08413 2.07369 2.06463 2.09989 2.11862 2.11962 2.07966 2.08389 2.10202 2.08581 2.09525 1.93808 1.93765 1.94401 1.87836 1.88167 1.88135 2.09704 2.09611 2.09003 2.10306 2.09028 2.08983 1.24569 -1.02367 -3.07164 1.26236 -1.87989 -3.05344 0.08750 -0.69060 2.45034 -1.39405 1.71905 0.74667 -2.42342 2.78663 -0.38346 3.13865 1.00437 -1.01965 0.97701 -1.15727 3.10189 -1.03391 3.11500 1.09098 3.10403 -0.03537 -0.00903 3.13476 -3.09872 0.03603 0.01504 -3.13340 0.00252 3.14157 -3.14118 -0.00213 3.14061 -0.00701 0.00116 3.13673 3.13273 -1.02049 1.00259 -1.01417 1.11580 3.13888 1.01388 -3.13934 -1.11626 3.13896 -0.00191 0.00004 -3.14083 0.00345 -3.12197 -3.14090 0.01686 -3.13338 -0.00114 0.00754 3.13978 1.04363 -1.04538 3.14106 -1.08342 3.11075 1.01401 -3.11237 1.08181 -1.01494 -0.01423 3.13682 3.13417 0.00204 -0.00143 3.13782 -3.13698 0.00226 -0.00373 -3.14042 3.12161 -0.01508 0.00271 3.13940 -3.13655 0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000009 0.002526 0.000370 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.386668e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 5 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 13 14 14 15 15 16 16 16 17 17 18 2 3 4 10 34 6 8 19 20 7 12 9 14 11 21 22 10 15 13 16 23 24 13 25 26 17 27 18 28 29 30 31 18 32 33 1.8628 1.6182 1.6209 1.8815 1.0017 1.5199 1.557 1.1073 1.1064 1.4488 1.4015 1.4577 1.4351 1.5452 1.1079 1.1082 1.431 1.4337 1.3885 1.5438 1.1094 1.1091 1.423 1.0953 1.0946 1.3953 1.094 1.3951 1.0932 1.1062 1.1061 1.1052 1.428 1.0952 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 2 3 3 4 1 6 6 6 8 8 19 5 5 7 6 6 9 5 5 5 11 11 21 7 7 10 1 1 9 8 8 8 16 16 23 6 6 13 10 10 12 7 7 17 9 9 18 11 11 11 29 29 30 14 14 18 15 15 17 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 3 4 10 4 10 10 34 8 19 20 19 20 20 7 12 12 9 14 14 11 21 22 21 22 22 10 15 15 9 13 13 16 23 24 23 24 24 13 25 25 12 26 26 17 27 27 18 28 28 29 30 31 30 31 31 18 32 32 17 33 33 109.1896 107.2381 96.0488 118.8582 109.0795 113.8894 106.9999 112.8904 111.0676 109.1132 108.9101 108.2979 106.3144 121.5674 119.1486 119.2642 120.2615 121.8701 117.8683 112.4581 109.7891 108.9926 109.5818 109.5991 106.2256 116.1767 119.6016 124.2215 121.6591 114.1168 124.224 112.6067 109.2913 109.2936 109.5868 109.5923 106.2701 121.772 119.4131 118.8138 118.2962 120.313 121.3885 121.4458 119.1551 119.3981 120.436 119.5053 120.0522 111.0438 111.0189 111.3827 107.6224 107.8121 107.7939 120.1514 120.0972 119.7512 120.4964 119.7623 119.7407 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3 4 10 2 2 3 3 4 4 8 8 19 19 20 20 6 6 6 19 19 19 20 20 20 5 5 12 12 5 5 7 7 6 6 14 14 6 6 9 9 5 5 5 21 21 21 22 22 22 7 7 15 15 7 7 10 10 1 1 9 9 8 8 8 23 23 23 24 24 24 6 6 25 25 7 7 27 27 9 9 28 28 14 14 32 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 2 2 2 10 10 10 10 10 10 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 12 12 12 12 9 9 9 9 14 14 14 14 11 11 11 11 11 11 11 11 11 10 10 10 10 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 34 34 34 9 13 9 13 9 13 7 12 7 12 7 12 11 21 22 11 21 22 11 21 22 9 14 9 14 13 25 13 25 10 15 10 15 17 27 17 27 16 23 24 16 23 24 16 23 24 1 13 1 13 18 28 18 28 12 26 12 26 29 30 31 29 30 31 29 30 31 10 26 10 26 18 32 18 32 17 33 17 33 15 33 15 71.4428 -58.5776 -175.9178 72.3658 -107.6709 -174.9035 5.0598 -39.5262 140.4371 -79.874 98.4956 42.7846 -138.8458 159.6622 -21.9682 179.8342 57.5482 -58.4213 55.9788 -66.3072 177.7233 -59.237 178.477 62.5075 177.8479 -2.0248 -0.5199 179.6074 -177.5486 2.0563 0.8591 -179.5361 0.1528 180.0114 -179.9695 -0.1109 179.938 -0.4114 0.0623 179.713 179.4871 -58.4744 57.44 -58.1097 63.9288 179.8432 58.0882 -179.8733 -63.9588 179.8402 -0.1194 -0.0112 -179.9707 0.1883 -178.885 -179.9652 0.9616 -179.5252 -0.0655 0.4371 179.8968 59.7997 -59.892 179.9738 -62.0716 178.2367 58.1025 -178.3223 61.986 -58.1481 -0.8136 179.7327 179.5792 0.1256 -0.0864 179.779 -179.7362 0.1292 -0.2129 -179.9317 178.8553 -0.8635 0.1617 179.8805 -179.7042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.21299999999985 AuxInfo=1/0/N:16,11,8,17,18,5,14,15,12,13,6,7,9,10,2,3,4,1/E:(16,17)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:34SOO1O1CC3C3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s6;s5;s7;s1s9;s8;s6;s10s12;s7;s9;s11;s14;s15s17;s5;s5;s8;s8;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.631920 0.000000 1.452116 2.485830 0.000000 1.451446 2.503080 2.528708 0.000000 6.038754 6.672406 6.551937 6.650131 0.000000 4.544060 5.223556 5.124349 5.181720 1.497602 0.000000 4.080286 4.627015 5.021970 4.455287 2.538687 1.404327 0.000000 6.764400 7.081052 7.267294 7.543265 1.533825 2.513913 3.373109 0.000000 2.781752 3.350792 3.913366 3.097839 3.824254 2.432783 1.415102 4.602799 0.000000 1.757451 2.687182 2.595665 2.577922 4.285176 2.788689 2.432867 5.064313 1.404487 0.000000 8.259559 8.609586 8.719633 9.000030 2.532543 3.867501 4.731130 1.528537 6.042004 6.541187 0.000000 3.998282 4.820416 4.208366 4.882942 2.470855 1.395004 2.432625 3.304335 2.808515 2.414109 4.627648 0.000000 2.687409 3.636183 2.822651 3.709358 3.761619 2.413883 2.808361 4.534725 2.432693 1.395101 5.941666 1.391766 0.000000 5.214158 5.595126 6.299692 5.356310 2.931763 2.449937 1.404441 3.578306 2.432893 3.712188 4.689339 3.723678 4.212732 0.000000 3.102602 3.352545 4.490357 2.912630 4.971492 3.712011 2.432848 5.668596 1.404359 2.450033 7.058413 4.212803 3.723730 2.788858 0.000000 9.149640 9.274609 9.591634 9.996381 3.884904 5.033604 5.805624 2.520430 7.030487 7.504653 1.520469 5.693817 6.919615 5.718446 7.980327 0.000000 5.382252 5.587146 6.661198 5.243380 4.326851 3.723694 2.432700 4.878342 2.808465 4.212881 5.948425 4.865270 5.060423 1.395145 2.414128 6.859044 0.000000 4.495032 4.604735 5.884679 4.172435 5.173592 4.212681 2.808424 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4.460493 6.019360 5.738658 7.020782 6.831524 7.285676 2.481528 4.339386 6.288419 7.483799 7.637740 0.000000 5.237808 5.159305 6.839347 4.749753 6.340929 5.405004 3.956281 6.753144 3.447364 4.685753 7.958471 6.205327 5.924863 3.434247 2.159253 8.686798 2.188532 1.095065 6.161551 7.321301 5.992262 7.206720 7.779907 8.751015 7.283773 6.839991 4.332960 2.486222 8.147718 9.085516 9.606044 2.514654 0.000000 2.358950 1.001743 3.089391 2.952402 7.692949 6.245670 5.617759 8.031423 4.302569 3.679024 9.572734 5.782071 4.546463 6.547520 4.183354 10.178134 6.453397 5.371225 8.297811 8.233741 7.698016 7.677178 10.035698 10.019907 6.584866 4.553179 7.552617 3.481026 9.962917 9.948052 11.278277 7.403261 5.680889 0.000000 0.6680964 0.1981906 0.1678880 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= 213 213 213 213 213 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 52428 LenC2= 9134 LenP2D= 29161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.80D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 34 MxSgA2= 34. 1 Closed 1 0 1 -1164.85524746886 -1164.84668021089 0.008567257963 -1165.31079735802 -0.464117147127 -1165.42985919735 -0.119061839332 -1165.50486764561 -0.075008448258 -1165.51058617318 -0.005718527573 -1165.51127974818 -0.000693574996 -1165.51145929402 -0.000179545843 -1165.51148237784 -0.000023083813 -1165.51148376178 -0.000001383947 -1165.51158558974 -0.000101827956 -1165.51158563153 -0.000000041787 -1165.51158576954 -0.000000138016 -1165.51158599130 -0.000000221760 -1165.51158601679 -0.000000025484 -1165.51158601784 -0.000000001052 -1165.51158601799 -0.000000000148 -1165.51158601805 -0.000000000059 -1165.51158601806 -0.000000000012 -1165.51158602 19 1.162994105771e+03 -5.650172801182e+03 1.863740190278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.80760520e+00 -2.40205099e-01 7.08531505e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.089903165 -0.018055338 0.012810403 -0.013107012 -0.029189531 0.084469347 -0.039315951 0.168031951 -0.023321692 -0.094887435 -0.117499921 -0.076151415 0.001860835 0.004568510 -0.006682189 0.017310239 0.022989607 -0.011254458 0.007300981 -0.000716309 -0.002441524 0.003815078 -0.003185290 -0.003915665 -0.018407691 -0.006637332 0.002891054 0.043320644 0.022968642 -0.002192455 -0.001466474 0.000411434 0.003203779 0.009181151 -0.006626464 -0.000712606 -0.014823344 0.006177105 0.004557973 0.004499137 -0.026314978 0.003525725 -0.006746479 -0.030179411 0.010939394 0.005617299 -0.000210533 0.000950158 0.022962555 -0.001302117 -0.005402926 -0.019333428 0.004322721 0.004022220 0.002476109 -0.008228068 0.000598330 0.001466815 0.006089865 -0.001077188 -0.001974242 -0.005093097 0.004826768 -0.002511310 0.005497233 0.002722519 0.001276207 -0.006202051 -0.005046853 0.000675097 0.004838138 -0.006654297 0.004459710 0.002703316 -0.002215755 -0.008696976 0.002903011 0.000639538 0.005612430 0.004775722 -0.001976060 -0.006590964 0.006791134 -0.002346252 -0.000712558 -0.004562298 0.005599755 -0.000990093 0.005925203 0.004182844 0.007726030 0.000327900 0.000973895 0.003461450 -0.005308836 -0.000217578 -0.004134872 -0.004275881 0.001194505 0.000773896 0.004265962 0.003500705 0.168031951 0.028645824 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1165.59845995493 -1165.59847420956 -0.000014254627 -1165.59846299059 0.000011218968 -1165.59847455586 -0.000011565277 -1165.59847509752 -0.000000541651 -1165.59847515122 -0.000000053701 -1165.59847515474 -0.000000003526 -1165.59847515484 -0.000000000099 -1165.59847515485 -0.000000000012 -1165.59847515488 -0.000000000028 -1165.59847515 10 1.160720622645e+03 -5.546544946863e+03 1.813811882154e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.319327 -18.801370 -18.782981 -18.782622 -9.970283 -9.951770 -9.943603 -9.943058 -9.940987 -9.929345 -9.925491 -9.925091 -9.924225 -9.921664 -9.916280 -9.906237 -9.902830 -9.889889 -7.909656 -5.929244 -5.928378 -5.926774 -1.001949 -0.916963 -0.897944 -0.825917 -0.774325 -0.757456 -0.721995 -0.698310 -0.687814 -0.674782 -0.633816 -0.588820 -0.582454 -0.578996 -0.534745 -0.528578 -0.494699 -0.481528 -0.472789 -0.471732 -0.433870 -0.429810 -0.423198 -0.410307 -0.401950 -0.398350 -0.394582 -0.379772 -0.373158 -0.370193 -0.365442 -0.360627 -0.343865 -0.326636 -0.326180 -0.316913 -0.313762 -0.306512 -0.295812 -0.291098 -0.284561 -0.275623 -0.269931 -0.261916 -0.254054 -0.245991 -0.244686 -0.218318 -0.120290 -0.099373 -0.065985 -0.061010 -0.024287 -0.000360 0.010856 0.027343 0.049964 0.066444 0.075492 0.092702 0.104669 0.109866 0.112080 0.117596 0.121381 0.127134 0.142006 0.148747 0.149753 0.155524 0.157939 0.170619 0.172562 0.179508 0.186471 0.195815 0.197460 0.209907 0.215760 0.230297 0.237775 0.243405 0.245932 0.252345 0.262491 0.268306 0.272601 0.282246 0.289190 0.298183 0.307539 0.316565 0.323458 0.325222 0.332041 0.339411 0.346304 0.348811 0.354885 0.361694 0.373123 0.378793 0.381815 0.384467 0.387146 0.400354 0.403157 0.413681 0.415767 0.427674 0.441492 0.448551 0.455953 0.468712 0.486172 0.489464 0.502743 0.522684 0.538677 0.555824 0.562695 0.570234 0.581031 0.588255 0.596128 0.601131 0.617915 0.623889 0.632975 0.641984 0.667189 0.679614 0.721055 0.739671 0.745343 0.761782 0.774202 0.791433 0.797559 0.805574 0.843008 0.844118 0.859099 0.878606 0.895713 0.924771 0.935638 0.944841 0.961125 0.967956 0.992577 1.008896 1.014143 1.016272 1.021811 1.050870 1.054377 1.082178 1.101589 1.128199 1.136850 1.149903 1.155179 1.183551 1.202339 1.212129 1.227602 1.271580 1.271935 1.342918 1.352381 1.384428 1.422779 1.462447 1.483639 1.610555 5.018934 5.062203 5.105680 7.344698 22.279253 22.461175 22.519239 22.557709 22.578908 22.588392 22.613568 22.648984 22.659273 22.660945 22.695583 22.703645 22.754900 22.781519 41.355603 41.411528 41.457229 191.580866 121.098345 29.119329 29.118142 29.118534 15.951834 15.953339 15.954619 15.953245 15.953656 15.953999 15.954279 15.954669 15.955256 15.953737 15.956392 15.958174 15.958857 15.957639 18.408271 17.470889 17.476666 17.477433 2.579443 2.774601 2.868198 1.507306 1.536481 1.555368 1.483385 1.647265 1.749569 1.780284 2.057817 1.686554 1.526370 1.461967 1.526456 1.261856 1.527434 1.509632 2.196899 1.364047 1.042388 1.533011 1.654114 1.933658 1.310690 1.308881 1.195969 1.284353 1.716143 1.173816 1.221597 1.690019 1.168226 1.339796 1.349296 1.108958 1.240604 1.279172 1.314662 1.047759 2.161607 1.919272 1.704015 2.182514 2.278321 1.236726 2.427769 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0.03062 -0.06766 -0.01897 -0.00103 -0.00233 0.00092 0.00665 0.00428 -0.00109 0.00162 -0.00246 -0.00011 0.00590 0.00280 0.00071 -0.00223 -0.06978 -0.01336 -0.01995 -0.01414 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 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 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 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|34 H 1S|2S 0.74108 1.22731 0.97848 1.00442 1.15765 0.57024 1.79817 1.79653 1.79489 0.20883 0.20786 0.21053 0.71569 0.70683 0.65575 0.48288 0.27225 0.50365 1.13266 0.85920 0.96486 0.96041 1.07669 1.32540 0.93458 0.38729 0.57560 0.34662 1.13288 0.85885 0.98424 1.01021 1.22829 0.85699 1.17367 0.48915 0.29972 0.47165 1.13288 0.85887 0.98239 1.01568 1.11458 1.00296 1.13900 0.43177 0.37443 0.45235 1.17424 0.81413 0.71876 0.70906 0.85604 0.93740 0.88639 0.07974 0.27946 0.14268 1.17444 0.81380 0.76010 0.41256 0.90921 0.91310 0.74113 -0.14839 -0.17285 0.16512 1.17435 0.81373 0.75058 0.50547 0.89386 0.91937 0.79043 -0.22652 -0.03199 0.19203 1.17432 0.81422 0.72590 0.62116 0.85853 0.92578 0.86255 0.06078 0.21690 0.10359 1.17434 0.81375 0.75311 0.46480 0.90531 0.91073 0.79271 -0.34297 -0.13511 0.16444 1.17440 0.81370 0.73987 0.69353 0.75334 0.95422 0.86969 -0.03180 0.09902 0.25735 1.17431 0.81429 0.72449 0.60811 0.85361 0.91794 0.87925 0.06921 0.18953 0.11036 1.17436 0.81401 0.75049 0.56824 0.90198 0.93393 0.78547 0.14606 0.14281 0.25310 1.17438 0.81399 0.75474 0.56194 0.91963 0.94695 0.75040 0.02368 0.14371 0.20306 1.17436 0.81397 0.75176 0.56258 0.93683 0.91053 0.77136 0.18870 0.03552 0.24001 1.17436 0.81396 0.75302 0.57266 0.95573 0.90210 0.76055 0.17980 0.06507 0.21881 1.17426 0.81436 0.72459 0.68704 0.90420 0.91895 0.87795 0.20271 0.23129 0.15859 1.17441 0.81409 0.75443 0.54070 0.91028 0.93691 0.75890 0.02209 0.13031 0.22468 1.17441 0.81409 0.75594 0.54415 0.91010 0.93729 0.75672 0.01837 0.10403 0.23278 0.51277 0.27281 0.51398 0.25820 0.51429 0.26824 0.51305 0.27469 0.51402 0.29170 0.51391 0.28769 0.51464 0.23192 0.50527 0.19972 0.51733 0.23579 0.50943 0.20996 0.51064 0.27710 0.51058 0.27558 0.51100 0.26925 0.51546 0.25105 0.51486 0.24810 0.47467 0.14559 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.966985 -0.563316 -0.505643 -0.504903 -0.597918 0.431794 0.218695 -0.363738 0.498902 -0.323326 -0.341098 -0.470450 -0.292470 -0.385617 -0.396045 -0.693928 -0.266788 -0.247883 0.214425 0.227828 0.217478 0.212267 0.194280 0.198401 0.253437 0.295018 0.246885 0.280611 0.212263 0.213841 0.219744 0.233487 0.237042 0.379742 0.00000 2.20042437e+00 -6.17822333e-01 2.52247226e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5929 -1.5703 0.6411 5.8445 -120.3568 -108.6726 -116.9109 6.5334 -11.7649 -2.3726 -5.0434 6.6409 -1.5975 6.5334 -11.7649 -2.3726 106.3341 -77.7006 -10.3056 38.7474 -33.6952 47.6057 -5.9927 -5.6411 -3.2547 -3.4220 -6501.2248 -1610.5896 -512.7444 167.9794 -302.9300 201.9478 -6.8811 -35.2711 43.5626 -1432.5545 -1061.7156 -389.5838 42.8376 -19.3732 20.1699 0 -1165.5984752 4.564E-9 1.357E-5 -3.7496081,4.9373167,-1.1877086,4.8573965,-8.7469504,-1.7639363 C01 [X(C14H16O3S1)] 2.2004244 -0.6178223 0.2522472 @ 0.000021902 0.000068613 -0.000027132 0.000007438 0.000001118 0.000044754 0.000014431 -0.000019184 0.000015688 -0.000046086 -0.000048778 -0.000033976 0.000000436 0.000000536 -0.000010451 -0.000002063 -0.000006798 0.000004648 -0.000007181 0.000000788 0.000003377 0.000003969 -0.000002578 0.000001824 -0.000000333 0.000011393 0.000013504 0.000007631 0.000026001 0.000002758 -0.000005089 -0.000003977 0.000000105 0.000007812 0.000003196 0.000005090 -0.000015014 -0.000007541 -0.000002664 0.000003616 -0.000006465 -0.000006526 0.000008582 0.000017091 -0.000011447 0.000002218 -0.000007439 0.000002204 0.000016396 0.000001497 -0.000007846 -0.000029660 0.000003569 0.000004717 0.000003189 0.000003020 0.000003082 0.000003843 -0.000000108 -0.000003188 -0.000003687 -0.000006248 -0.000000649 -0.000000011 -0.000000368 0.000002425 0.000000718 -0.000003078 0.000000540 0.000001189 -0.000003537 0.000000958 0.000003224 -0.000000234 -0.000004078 0.000008191 0.000002370 0.000000779 -0.000001327 -0.000002814 0.000003158 -0.000008727 -0.000006345 -0.000003906 -0.000000760 -0.000005914 0.000002077 0.000001798 -0.000004312 0.000003465 0.000002134 -0.000006886 0.000002810 -0.000004126 -0.000002857 0.000001657 -0.000000680 -0.000000635 -0.000005428 0.000006029 0.000006905 -0.000002327 248.21299999999985 AuxInfo=1/0/N:16,11,8,17,18,5,14,15,12,13,6,7,9,10,2,3,4,1/E:(16,17)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:34SOO1O1CC3C3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s6;s5;s7;s1s9;s8;s6;s10s12;s7;s9;s11;s14;s15s17;s5;s5;s8;s8;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000106243 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H16O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.21299999999985 0 1 AuxInfo=1/0/N:16,11,8,17,18,5,14,15,12,13,6,7,9,10,2,3,4,1/E:(16,17)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:34SOO1O1CC3C3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s6;s5;s7;s1s9;s8;s6;s10s12;s7;s9;s11;s14;s15s17;s5;s5;s8;s8;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32311.inp" -scrdir="/scratch/" chk=000106243-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 000106243 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 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000127 0.000034 0.033645 0.008281 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.238121e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1406.4139458850 220 508 220 70 70 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.21299999999985 AuxInfo=1/0/N:16,11,8,17,18,5,14,15,12,13,6,7,9,10,2,3,4,1/E:(16,17)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:34SOO1O1CC3C3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s6;s5;s7;s1s9;s8;s6;s10s12;s7;s9;s11;s14;s15s17;s5;s5;s8;s8;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.862795 0.000000 1.618153 2.840773 0.000000 1.620935 2.808387 2.788857 0.000000 6.213514 6.695789 6.821047 7.099594 0.000000 4.696826 5.258349 5.377670 5.601785 1.519897 0.000000 4.223753 4.659975 5.297555 4.832744 2.591225 1.448757 0.000000 6.949012 7.036019 7.596001 7.949721 1.556960 2.564204 3.357910 0.000000 2.900752 3.398646 4.186715 3.422445 3.923727 2.520393 1.457716 4.648009 0.000000 1.881510 2.783656 2.854631 2.938994 4.338130 2.819298 2.452202 5.127748 1.431040 0.000000 8.467059 8.578750 9.065482 9.438812 2.578766 3.936765 4.747356 1.545243 6.112978 6.627416 0.000000 4.103776 4.838179 4.401315 5.259264 2.519779 1.401482 2.459294 3.458308 2.868719 2.413667 4.795648 0.000000 2.757316 3.668700 2.991807 4.042414 3.846070 2.467606 2.859506 4.690887 2.492143 1.388470 6.118353 1.422962 0.000000 5.378631 5.636672 6.606059 5.721760 3.003440 2.520687 1.435085 3.504238 2.477928 3.759525 4.642637 3.784357 4.294256 0.000000 3.251618 3.465541 4.801451 3.179819 5.090042 3.824480 2.499048 5.691177 1.433724 2.532032 7.101051 4.302156 3.815161 2.836831 0.000000 9.378112 9.214120 9.994100 10.414872 3.959108 5.134132 5.807708 2.570051 7.085468 7.614754 1.543809 5.930198 7.155428 5.610999 7.972932 0.000000 5.553112 5.659024 6.983214 5.566135 4.398491 3.799072 2.468945 4.785346 2.846110 4.275196 5.869718 4.928185 5.143729 1.395325 2.451024 6.686553 0.000000 4.644871 4.695876 6.194705 4.424700 5.275008 4.309962 2.861265 5.744245 2.455310 3.790576 6.997146 5.134978 4.947270 2.446954 1.395143 7.799360 1.427960 0.000000 6.742586 7.312318 7.477625 7.417004 1.107291 2.178561 2.807510 2.183498 4.223611 4.875231 2.782678 3.351609 4.580352 2.769714 5.203059 4.230035 4.097960 5.151959 0.000000 6.618939 7.251080 6.987089 7.586493 1.106400 2.153010 3.465443 2.174835 4.660042 4.802168 2.798452 2.606897 4.022592 4.041709 5.930753 4.230953 5.433081 6.243083 1.771581 0.000000 6.826163 6.719921 7.672736 7.723086 2.195374 2.801368 3.099244 1.107930 4.345450 5.059693 2.182396 3.880926 4.912997 2.939543 5.172080 2.801622 4.053296 5.051934 2.560229 3.094426 0.000000 6.738321 6.701400 7.226761 7.915253 2.185215 2.795706 3.727601 1.108160 4.800266 5.020321 2.182791 3.276914 4.423825 4.175675 5.934359 2.801816 5.419109 6.187506 3.093716 2.513017 1.772470 0.000000 8.836672 9.039576 9.548105 9.650517 2.806062 4.220949 4.844279 2.179768 6.282058 6.967308 1.109442 5.270134 6.588511 4.466631 7.149989 2.182331 5.615155 6.870247 2.551939 3.134272 2.537299 3.096293 0.000000 8.769009 9.025983 9.193157 9.805295 2.797737 4.217057 5.268991 2.179547 6.605315 6.938782 1.109107 4.841905 6.231766 5.362620 7.720201 2.182152 6.669742 7.744814 3.087101 2.560506 3.095657 2.537740 1.774955 0.000000 4.929746 5.673929 4.927546 6.162978 2.705879 2.161399 3.453874 3.568491 3.963946 3.401377 4.691715 1.095323 2.174151 4.676448 5.397448 5.827210 5.906883 6.206163 3.627466 2.348745 4.250635 3.236711 5.275590 4.497593 0.000000 2.817638 3.814548 2.429159 4.227763 4.720333 3.460877 3.954033 5.525100 3.473983 2.158734 6.898444 2.201230 1.094588 5.388648 4.690126 7.896707 6.208566 5.913671 5.512415 4.711112 5.839245 5.114955 7.449086 6.895227 2.521099 0.000000 6.355645 6.616740 7.484177 6.767884 2.625229 2.746790 2.187678 2.986330 3.472056 4.636060 3.849196 4.138386 4.935473 1.093976 3.930711 4.849375 2.154602 3.436128 2.131101 3.671772 2.454420 3.873726 3.506141 4.613642 4.849584 6.016860 0.000000 2.798611 2.963519 4.412529 2.382706 6.061938 4.705701 3.488638 6.672110 2.189600 2.786640 8.119721 4.946439 4.171876 3.929873 1.093159 8.964269 3.442593 2.160772 6.232539 6.838434 6.173208 6.817673 8.214594 8.710067 6.024027 4.862444 5.023694 0.000000 9.333880 9.021012 10.098441 10.288947 4.287044 5.298713 5.705329 2.836442 6.935693 7.614899 2.198485 6.228492 7.347453 5.315860 7.654722 1.106158 6.220903 7.344569 4.467585 4.800933 2.615432 3.162891 2.548959 3.108658 6.307157 8.163466 4.575907 8.643693 0.000000 9.270318 9.008419 9.762316 10.435887 4.281718 5.296047 6.072759 2.836764 7.232209 7.589406 2.198134 5.868921 7.028073 6.092885 8.193695 1.106110 7.193036 8.173832 4.795228 4.445396 3.163712 2.615931 3.108626 2.547916 5.668870 7.659031 5.476137 9.119422 1.785468 0.000000 10.430305 10.311148 11.021890 11.447969 4.775107 6.069980 6.774625 3.533522 8.098837 8.642783 2.202058 6.867182 8.144501 6.498868 8.977029 1.105227 7.556461 8.739265 4.909058 4.919386 3.817790 3.818266 2.528084 2.528290 6.684457 8.868617 5.643842 9.989638 1.786915 1.786668 0.000000 6.614071 6.647015 8.066938 6.530125 5.027550 4.681766 3.459782 5.274989 3.941223 5.370308 6.147552 5.902697 6.212532 2.163080 3.437223 6.861107 1.095164 2.188727 4.560267 6.078368 4.460493 6.019361 5.738658 7.020783 6.831524 7.285677 2.481529 4.339386 6.288418 7.483800 7.637740 0.000000 5.237807 5.159304 6.839347 4.749753 6.340929 5.405003 3.956281 6.753144 3.447364 4.685752 7.958472 6.205326 5.924863 3.434247 2.159252 8.686798 2.188533 1.095065 6.161550 7.321301 5.992262 7.206720 7.779907 8.751016 7.283773 6.839991 4.332960 2.486221 8.147718 9.085517 9.606045 2.514654 0.000000 2.358950 1.001743 3.089391 2.952402 7.692949 6.245669 5.617759 8.031423 4.302569 3.679024 9.572734 5.782071 4.546462 6.547520 4.183354 10.178134 6.453398 5.371225 8.297811 8.233741 7.698016 7.677178 10.035699 10.019907 6.584865 4.553179 7.552617 3.481027 9.962916 9.948052 11.278277 7.403261 5.680889 0.000000 C14H16O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.21299999999985 AuxInfo=1/0/N:16,11,8,17,18,5,14,15,12,13,6,7,9,10,2,3,4,1/E:(16,17)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:34SOO1O1CC3C3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s6;s5;s7;s1s9;s8;s6;s10s12;s7;s9;s11;s14;s15s17;s5;s5;s8;s8;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6680964 0.1981905 0.1678880 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= 10440 NPrTT= 52428 LenC2= 9134 LenP2D= 29161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.80D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 34 MxSgA2= 34. 1 Closed 1 0 1 -1164.90659360650 -1164.61475197138 0.291841635120 -1164.87666685287 -0.261914881495 -1164.35956237855 0.517104474326 -1165.51673182558 -1.157169447030 -1165.32167788360 0.195053941976 -1165.51442185869 -0.192743975093 -1165.59387611462 -0.079454255929 -1165.59734586847 -0.003469753850 -1165.59821164601 -0.000865777541 -1165.59829426389 -0.000082617880 -1165.59830194893 -0.000007685039 -1165.59843328211 -0.000131333175 -1165.59843235083 0.000000931280 -1165.59843357426 -0.000001223436 -1165.59843365642 -0.000000082153 -1165.59843385891 -0.000000202498 -1165.59843386846 -0.000000009541 -1165.59843386982 -0.000000001365 -1165.59843386995 -0.000000000135 -1165.59843386997 -0.000000000020 -1165.59843387000 -0.000000000029 -1165.59843387 22 1.160720942476e+03 -5.546545293076e+03 1.813811970845e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 402653184 MDV= 106986158 LenX= 106986158 LenY= 106937317 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907137. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 6.30D+02 1.33D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 3.09D+02 3.60D+00. 102 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 9.11D-01 1.83D-01. 102 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 7.21D-04 2.50D-03. 68 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 1.15D-07 3.55D-05. 9 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 1.68D-11 2.94D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 3.22D-15 6.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 488 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.739 -4.126 214.988 12.579 10.433 116.571 439.482 -4.479 526.539 20.812 32.734 230.181 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2324.200S 2017-07-31T16:45:28.000+02:00 -88.31933 -18.80137 -18.78298 -18.78263 -9.97028 -9.95177 -9.94360 -9.94306 -9.94098 -9.92934 -9.92548 -9.92509 -9.92422 -9.92166 -9.91627 -9.90623 -9.90283 -9.88989 -7.90966 -5.92924 -5.92838 -5.92677 -1.00195 -0.91696 -0.89795 -0.82591 -0.77432 -0.75746 -0.72199 -0.69831 -0.68782 -0.67478 -0.63382 -0.58882 -0.58245 -0.57899 -0.53474 -0.52858 -0.49469 -0.48153 -0.47279 -0.47173 -0.43387 -0.42981 -0.42320 -0.41031 -0.40195 -0.39835 -0.39458 -0.37977 -0.37316 -0.37019 -0.36544 -0.36063 -0.34386 -0.32664 -0.32618 -0.31691 -0.31376 -0.30651 -0.29581 -0.29110 -0.28456 -0.27562 -0.26993 -0.26192 -0.25406 -0.24600 -0.24469 -0.21832 -0.12029 -0.09937 -0.06599 -0.06101 -0.02429 -0.00036 0.01085 0.02734 0.04996 0.06645 0.07549 0.09271 0.10468 0.10987 0.11208 0.11760 0.12138 0.12714 0.14201 0.14875 0.14975 0.15552 0.15794 0.17062 0.17256 0.17951 0.18647 0.19582 0.19746 0.20991 0.21577 0.23030 0.23778 0.24341 0.24593 0.25232 0.26249 0.26830 0.27259 0.28223 0.28918 0.29819 0.30756 0.31655 0.32346 0.32522 0.33203 0.33940 0.34631 0.34883 0.35490 0.36169 0.37315 0.37880 0.38181 0.38447 0.38719 0.40037 0.40318 0.41368 0.41577 0.42767 0.44150 0.44855 0.45595 0.46871 0.48618 0.48947 0.50276 0.52269 0.53868 0.55582 0.56272 0.57025 0.58103 0.58822 0.59614 0.60114 0.61790 0.62389 0.63299 0.64198 0.66718 0.67961 0.72104 0.73967 0.74535 0.76179 0.77418 0.79142 0.79755 0.80557 0.84301 0.84412 0.85911 0.87859 0.89570 0.92477 0.93563 0.94484 0.96112 0.96794 0.99257 1.00890 1.01414 1.01628 1.02180 1.05087 1.05437 1.08218 1.10159 1.12820 1.13686 1.14990 1.15514 1.18354 1.20233 1.21209 1.22757 1.27155 1.27193 1.34292 1.35239 1.38443 1.42278 1.46245 1.48364 1.61054 5.01893 5.06220 5.10570 7.34471 22.27926 22.46118 22.51924 22.55771 22.57891 22.58840 22.61357 22.64899 22.65928 22.66096 22.69559 22.70365 22.75490 22.78152 41.35561 41.41153 41.45723 191.58087 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.966923 -0.563300 -0.505632 -0.504896 -0.597846 0.431885 0.218560 -0.363781 0.498862 -0.323111 -0.341101 -0.470490 -0.292631 -0.385421 -0.396069 -0.693946 -0.266843 -0.247851 0.214398 0.227825 0.217481 0.212267 0.194280 0.198403 0.253422 0.295057 0.246844 0.280595 0.212270 0.213845 0.219748 0.233492 0.237020 0.379739 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 O O O C C C C C C C C C C C C C C 0.966923 -0.183561 -0.505632 -0.504896 -0.155622 0.431885 0.218560 0.065968 0.498862 -0.323111 0.051583 -0.217068 0.002426 -0.138577 -0.115475 -0.048083 -0.033350 -0.010831 0.00000 -2.22551250e+00 5.24978739e-01 2.41456200e-01 2.47739199e+02 -4.12581363e+00 2.14987770e+02 1.25790639e+01 1.04331048e+01 1.16571272e+02 -8.5045 -0.0021 -0.0007 0.0007 5.0131 9.8619 33.9216 39.1836 48.1655 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.7975 38.8053 48.0956 75.1951 87.1839 125.3935 140.8203 150.5801 162.6596 174.3898 198.2417 203.7887 232.0969 241.6174 269.0612 300.9140 313.4913 324.5715 352.6080 407.7591 420.1668 435.1500 471.4181 482.7905 505.7443 519.1359 545.0816 596.8451 629.7372 653.7123 712.3734 734.6889 776.7946 779.0543 796.6101 803.0900 827.6735 854.9069 877.1050 885.8003 905.7046 924.3539 957.7034 966.5962 972.8550 998.2072 1001.0639 1022.4160 1041.6694 1050.0730 1068.7639 1098.1531 1107.5671 1132.5883 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