Gaussian 09 GINC-KIMIK2065 CBGUSER 000027385 EM64L-G09RevD.01 30-Apr-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 225.1317031999999 0 1 AuxInfo=1/0/N:11,7,6,14,16,8,13,12,9,15,10,17,1,5,3,4,2/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:33FOO1ONCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s2s6;;s2;s7;s9;s9;s9;s1s10s13;s10s14;s3s5s12;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s13;s14;s16;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28964.inp" -scrdir="/scratch/" chk=000027385.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 000027385 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 19 16 16 16 14 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 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 16 15 8 10 17 5 33 17 32 7 8 18 19 11 20 21 22 23 12 13 14 15 16 24 25 26 17 27 28 15 29 16 30 31 1.34 1.4209 1.3709 1.2285 1.4012 0.9722 1.3747 1.0135 1.526 1.5221 1.0972 1.0974 1.5204 1.0962 1.0962 1.098 1.0962 1.491 1.3949 1.3949 1.3902 1.39 1.0947 1.0947 1.0945 1.5217 1.0979 1.0975 1.3948 1.0868 1.3948 1.0869 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 4 4 17 7 7 7 8 8 18 6 6 6 11 11 20 2 2 2 6 6 22 12 12 13 2 2 15 7 7 7 24 24 25 9 9 9 17 17 27 9 9 15 9 9 16 1 1 10 10 10 14 3 3 5 2 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 33 17 32 32 8 18 19 18 19 19 11 20 21 20 21 21 6 22 23 22 23 23 13 14 14 15 16 16 24 25 26 25 26 26 17 27 28 27 28 28 15 29 29 16 30 30 10 13 13 14 31 31 5 12 12 116.8181 100.1884 115.9255 116.878 126.5968 111.669 110.2822 110.2094 109.4279 109.2472 105.8317 111.4993 109.9353 109.8524 109.0002 109.2377 107.2125 108.8451 111.6634 109.1592 107.7148 110.0156 109.424 120.0068 119.9931 120.0 119.7243 119.5807 120.695 111.0072 110.9891 110.2633 108.3165 108.0731 108.0856 113.8614 110.2572 109.608 107.0719 110.6604 104.9845 120.0055 120.7023 119.2921 119.9948 120.6905 119.313 120.6038 119.7501 119.6461 119.6586 122.6672 117.6496 124.9477 122.9728 112.0795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 33 33 4 4 32 32 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 13 13 13 14 14 14 12 12 14 14 12 12 13 13 2 2 16 16 2 2 15 15 9 9 27 27 28 28 9 9 29 29 9 9 30 30 2 2 2 2 2 4 4 5 5 5 5 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 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 10 10 5 5 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 15 15 15 15 16 16 16 16 6 22 23 15 16 17 32 3 12 3 12 11 20 21 11 20 21 11 20 21 2 22 23 2 22 23 2 22 23 24 25 26 24 25 26 24 25 26 17 27 28 17 27 28 15 29 15 29 16 30 16 30 1 13 1 13 14 31 14 31 3 5 3 5 3 5 1 10 1 10 10 31 10 31 150.8224 32.0377 -89.0814 -149.9778 29.9909 -95.6034 92.6809 0.0 -179.9654 170.7885 -9.1769 178.2377 57.2345 -60.5159 -59.8646 179.1323 61.3819 56.6205 -64.3826 177.867 -179.3479 -58.116 61.0874 58.2634 179.4953 -61.3013 -57.1762 64.0556 -176.7409 -60.3595 60.1638 179.9042 61.1879 -178.2889 -58.5485 178.0369 -61.4399 58.3005 -90.009 149.6317 34.5414 89.9667 -30.3927 -145.4829 179.968 0.0703 -0.0077 -179.9054 -179.974 -0.4644 0.0016 179.5112 0.057 179.9614 -179.9113 -0.0069 -179.9675 1.8781 0.0009 -178.1535 -59.9987 119.9675 62.1344 -117.8994 176.0173 -4.0165 179.9155 0.0103 -0.1853 179.9095 0.0018 178.2478 -179.5146 -1.2686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 198 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= 9045 NPrTT= 46158 LenC2= 7480 LenP2D= 24178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.80D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00372 0.00426 0.00480 0.00498 0.00697 0.01092 0.01478 0.01659 0.02001 0.02152 0.02155 0.02160 0.02173 0.02187 0.02195 0.02197 0.02256 0.02731 0.03634 0.03674 0.04473 0.04896 0.04919 0.04937 0.05538 0.05564 0.05599 0.05639 0.06371 0.08266 0.08331 0.10053 0.11045 0.12141 0.12188 0.13320 0.13737 0.15676 0.15940 0.16000 0.16003 0.16011 0.16024 0.16134 0.18691 0.20720 0.21905 0.21923 0.22016 0.22242 0.22538 0.23072 0.23757 0.24801 0.24896 0.25007 0.25286 0.27317 0.29745 0.29991 0.30104 0.30296 0.31222 0.33618 0.33851 0.33947 0.33961 0.33981 0.34013 0.34103 0.34114 0.34225 0.34274 0.34284 0.34503 0.35180 0.35205 0.35580 0.37106 0.42366 0.43214 0.45434 0.46177 0.46427 0.46829 0.47534 0.48723 0.49797 0.52124 0.52667 0.53826 0.87314 RFO step: Lambda=-2.59936635D-07. 1 2 3 0.00189683 0.00000447 0.00000000 0.00000216 0.00000197 0.00000197 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 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 2.65652 2.79575 2.63341 2.42385 2.71892 1.91546 2.58900 1.92391 2.92313 2.88957 2.09123 2.09115 2.91721 2.09625 2.09603 2.09792 2.09785 2.88956 2.67924 2.67460 2.68100 2.67970 2.08998 2.09008 2.08832 2.88082 2.09180 2.08936 2.64534 2.06991 2.66864 2.06905 2.06635 2.04992 1.75336 2.05591 1.95767 2.26281 1.95418 1.91925 1.91970 1.90082 1.90252 1.86508 1.95938 1.91245 1.91160 1.90995 1.91019 1.85749 1.86632 1.90919 1.90907 1.94041 1.93971 1.89869 2.09516 2.11817 2.06973 2.03923 2.19780 2.04615 1.93688 1.93704 1.94363 1.87875 1.88250 1.88245 1.96938 1.92288 1.91971 1.85430 1.92716 1.86669 2.09132 2.12367 2.06819 2.11197 2.08033 2.09077 2.07252 2.07226 2.13841 2.10878 2.09640 2.07801 2.06377 2.18220 2.03721 -3.13465 1.04548 -1.03251 3.13322 -0.00846 -0.02283 -3.05148 0.03986 -3.10451 3.04548 -0.09889 3.13656 1.01056 -1.02092 -1.03096 3.12622 1.09475 1.01844 -1.10757 -3.13904 3.12546 -1.07473 1.04301 0.99919 3.08219 -1.08326 -1.02973 1.05327 -3.11218 -1.04495 1.04335 3.14081 1.08249 -3.11240 -1.01494 3.11173 -1.08316 1.01430 -2.26901 1.94493 -0.10863 0.88963 -1.17962 3.05001 -3.12408 0.01358 0.00094 3.13859 3.12654 -0.03092 0.00175 3.12747 -0.00157 -3.14112 3.14011 0.00056 -3.13934 0.00228 0.00216 -3.13940 -1.22276 1.92181 0.88606 -2.25256 2.90416 -0.23445 3.14152 -0.00212 0.00374 -3.13990 -0.00336 3.13821 -3.12899 0.01258 -0.00010 -0.00019 0.00008 0.00009 -0.00019 0.00008 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00003 0.00000 0.00000 0.00001 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00012 0.00002 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00004 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 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 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00034 -0.00033 0.00012 -0.00022 -0.00019 0.00002 0.00006 -0.00003 0.00004 0.00007 -0.00001 -0.00001 0.00006 0.00001 0.00002 0.00006 0.00008 -0.00009 -0.00005 0.00004 0.00005 0.00002 0.00001 0.00002 0.00001 0.00008 0.00003 -0.00002 0.00004 0.00004 -0.00004 0.00002 -0.00001 0.00027 -0.00023 0.00008 0.00004 -0.00029 0.00002 0.00000 -0.00001 -0.00008 -0.00001 0.00008 0.00004 -0.00003 -0.00002 0.00000 -0.00004 0.00004 -0.00002 0.00002 0.00029 0.00008 -0.00021 -0.00015 0.00012 -0.00009 -0.00003 -0.00024 0.00015 0.00009 -0.00001 -0.00004 0.00002 0.00003 0.00002 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-0.00037 -0.00065 0.00070 0.00041 0.00009 0.00010 0.00011 0.00006 0.00007 0.00007 0.00020 0.00021 0.00022 0.00207 0.00249 0.00183 0.00206 0.00248 0.00182 0.00206 0.00248 0.00182 -0.00013 -0.00013 -0.00013 -0.00018 -0.00017 -0.00018 -0.00018 -0.00018 -0.00018 -0.00079 -0.00083 -0.00094 -0.00080 -0.00084 -0.00095 -0.00007 0.00008 -0.00006 0.00009 0.00007 0.00016 0.00006 0.00014 0.00002 -0.00007 0.00021 0.00011 0.00009 -0.00007 -0.00011 -0.00028 -0.00046 -0.00016 -0.00045 -0.00014 -0.00041 -0.00010 -0.00012 -0.00003 -0.00026 -0.00017 0.00003 0.00019 -0.00006 0.00011 2.65605 2.79508 2.63361 2.42385 2.71851 1.91565 2.58907 1.92389 2.92310 2.88969 2.09125 2.09115 2.91724 2.09626 2.09606 2.09803 2.09797 2.88954 2.67920 2.67466 2.68111 2.67965 2.08999 2.09011 2.08832 2.88087 2.09183 2.08934 2.64539 2.06996 2.66858 2.06905 2.06637 2.05000 1.75294 2.05601 1.95768 2.26280 1.95422 1.91927 1.91974 1.90076 1.90239 1.86516 1.95941 1.91240 1.91164 1.90995 1.91016 1.85749 1.86641 1.90956 1.90926 1.94027 1.93962 1.89831 2.09523 2.11809 2.06973 2.03903 2.19779 2.04637 1.93686 1.93706 1.94359 1.87875 1.88254 1.88245 1.96930 1.92289 1.91977 1.85438 1.92705 1.86674 2.09148 2.12359 2.06811 2.11194 2.08037 2.09077 2.07267 2.07240 2.13811 2.10874 2.09611 2.07834 2.06370 2.18227 2.03721 -3.13200 1.04805 -1.02981 3.13065 -0.01124 -0.02213 -3.05166 0.03949 -3.10516 3.04617 -0.09847 3.13665 1.01066 -1.02081 -1.03090 3.12629 1.09482 1.01864 -1.10736 -3.13882 3.12753 -1.07224 1.04484 1.00125 3.08467 -1.08144 -1.02767 1.05575 -3.11036 -1.04508 1.04323 3.14068 1.08231 -3.11257 -1.01511 3.11154 -1.08334 1.01412 -2.26979 1.94409 -0.10956 0.88883 -1.18046 3.04906 -3.12415 0.01365 0.00088 3.13868 3.12661 -0.03077 0.00181 3.12762 -0.00155 -3.14119 3.14032 0.00067 -3.13925 0.00221 0.00205 -3.13968 -1.22323 1.92165 0.88561 -2.25270 2.90375 -0.23455 3.14140 -0.00215 0.00347 -3.14007 -0.00333 3.13840 -3.12904 0.01268 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000030 0.007519 0.001896 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.971453e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 16 15 8 10 17 5 33 17 32 7 8 18 19 11 20 21 22 23 12 13 14 15 16 24 25 26 17 27 28 15 29 16 30 31 1.4058 1.4794 1.3935 1.2826 1.4388 1.0136 1.37 1.0181 1.5469 1.5291 1.1066 1.1066 1.5437 1.1093 1.1092 1.1102 1.1101 1.5291 1.4178 1.4153 1.4187 1.418 1.106 1.106 1.1051 1.5245 1.1069 1.1056 1.3999 1.0953 1.4122 1.0949 1.0935 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 4 4 17 7 7 7 8 8 18 6 6 6 11 11 20 2 2 2 6 6 22 12 12 13 2 2 15 7 7 7 24 24 25 9 9 9 17 17 27 9 9 15 9 9 16 1 1 10 10 10 14 3 3 5 2 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 33 17 32 32 8 18 19 18 19 19 11 20 21 20 21 21 6 22 23 22 23 23 13 14 14 15 16 16 24 25 26 25 26 26 17 27 28 27 28 28 15 29 29 16 30 30 10 13 13 14 31 31 5 12 12 117.4518 100.4603 117.7951 112.1661 129.6493 111.9665 109.9648 109.9906 108.9091 109.0061 106.8611 112.2639 109.5755 109.5264 109.4319 109.4456 106.4264 106.9323 109.3887 109.3817 111.1776 111.1373 108.7871 120.0439 121.3621 118.587 116.8391 125.9249 117.236 110.975 110.9841 111.3619 107.6443 107.8595 107.8562 112.8372 110.1729 109.9911 106.2437 110.4182 106.9534 119.8238 121.6773 118.4986 121.0071 119.1942 119.7924 118.7467 118.7315 122.5217 120.8241 120.1147 119.0612 118.2454 125.0308 116.7236 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 8 8 33 33 4 4 32 32 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 13 13 13 14 14 14 12 12 14 14 12 12 13 13 2 2 16 16 2 2 15 15 9 9 27 27 28 28 9 9 29 29 9 9 30 2 2 2 2 2 4 4 5 5 5 5 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 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 8 8 8 10 10 5 5 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 15 15 15 15 16 16 16 6 22 23 15 16 17 32 3 12 3 12 11 20 21 11 20 21 11 20 21 2 22 23 2 22 23 2 22 23 24 25 26 24 25 26 24 25 26 17 27 28 17 27 28 15 29 15 29 16 30 16 30 1 13 1 13 14 31 14 31 3 5 3 5 3 5 1 10 1 10 10 31 10 -179.6023 59.9019 -59.1587 179.5205 -0.4849 -1.3081 -174.837 2.2836 -177.8751 174.4929 -5.6658 179.7116 57.9006 -58.4943 -59.0698 179.1191 62.7243 58.3521 -63.459 -179.8538 179.0755 -61.5775 59.7598 57.2495 176.5965 -62.0662 -58.9992 60.3478 -178.3149 -59.871 59.7798 179.9554 62.0219 -178.3272 -58.1517 178.2888 -62.0604 58.1152 -130.0046 111.4361 -6.2239 50.972 -67.5873 174.7528 -178.9966 0.7778 0.0537 179.8281 179.1375 -1.7717 0.1003 179.1911 -0.0899 -179.9728 179.915 0.0321 -179.8707 0.1309 0.1238 -179.8746 -70.0591 110.1116 50.7674 -129.0619 166.3961 -13.4332 179.9956 -0.1215 0.2141 -179.903 -0.1924 179.806 -179.2778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 225.1317031999999 AuxInfo=1/0/N:11,7,6,14,16,8,13,12,9,15,10,17,1,5,3,4,2/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:33FOO1ONCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s2s6;;s2;s7;s9;s9;s9;s1s10s13;s10s14;s3s5s12;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s13;s14;s16;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.752298 0.000000 6.106782 6.508503 0.000000 6.989454 8.260695 2.702912 0.000000 6.014154 7.313025 2.309512 1.401153 0.000000 4.675897 2.394319 8.729240 10.612432 9.611465 0.000000 6.136857 3.756076 9.728185 11.792097 10.767420 1.526049 0.000000 4.073208 1.420897 7.278085 9.289423 8.305439 1.522060 2.522064 0.000000 3.636700 4.150834 3.052706 4.680800 3.492163 6.279766 7.344202 4.955859 0.000000 2.371648 1.370871 5.257114 7.008695 6.002523 3.613195 4.843265 2.378200 2.779964 0.000000 7.007976 4.912105 11.139606 13.096742 12.058952 2.518129 1.520368 3.872883 8.656686 6.091278 0.000000 4.865242 5.641789 2.420609 3.698674 2.403762 7.742917 8.755223 6.408410 1.490955 4.270919 10.079685 0.000000 2.365521 3.659132 4.010069 5.087593 3.939286 5.862528 7.111576 4.741675 1.394910 2.407502 8.281417 2.499779 0.000000 4.129816 3.658018 3.429701 5.621774 4.565750 5.592715 6.482253 4.143118 1.394895 2.407548 7.894542 2.499594 2.416042 0.000000 1.339969 2.387812 5.028406 6.288827 5.243070 4.598693 5.941104 3.607335 2.415995 1.390157 7.043735 3.781431 1.394764 2.789856 0.000000 3.640676 2.385915 4.579022 6.728363 5.728723 4.249206 5.171079 2.773742 2.415905 1.389974 6.584382 3.781280 2.789653 1.394825 2.416050 0.000000 5.587495 6.410007 1.228466 2.353176 1.374740 8.656358 9.722150 7.271699 2.524673 5.080461 11.077329 1.521675 3.355484 3.354922 4.585284 4.584895 0.000000 4.783517 2.630362 9.047035 10.840159 9.932719 1.097227 2.166469 2.152105 6.759364 3.989127 2.769071 8.247821 6.230411 6.134578 4.888033 4.765142 9.026087 0.000000 4.307944 2.619154 8.942321 10.643898 9.573178 1.097422 2.165695 2.149939 6.265547 3.708078 2.742594 7.701118 5.690079 5.775113 4.426481 4.535094 8.718185 1.750782 0.000000 6.334300 4.050345 9.606259 11.723212 10.628567 2.161333 1.096240 2.746932 7.146971 4.904436 2.144414 8.481982 7.039137 6.249933 6.000420 5.051275 9.555093 3.072700 2.529510 0.000000 6.675310 4.072339 9.737216 11.929849 10.982316 2.160277 1.096236 2.771561 7.613801 5.142810 2.147454 9.013545 7.505382 6.618625 6.366358 5.291913 9.868516 2.509620 3.071278 1.764853 0.000000 4.370839 2.091960 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5.375148 2.912233 2.461037 1.418035 6.822759 3.868560 2.821433 1.412185 2.421783 0.000000 6.047907 6.561840 1.282646 2.405309 1.370042 8.729477 9.718258 7.272458 2.543919 5.195007 11.161786 1.524465 3.702620 3.075809 4.859640 4.422491 0.000000 4.720579 2.621422 9.066189 10.334013 9.567794 1.106631 2.187773 2.158587 6.771828 3.947662 2.809501 8.292176 6.195179 6.158677 4.850121 4.798114 8.893044 0.000000 4.753239 2.637507 9.280213 10.874304 9.965056 1.106590 2.188072 2.159811 6.790101 3.964586 2.804218 8.306145 6.220041 6.169194 4.875562 4.806500 9.115820 1.777516 0.000000 6.762386 4.132301 9.564084 11.406470 10.713122 2.184743 1.109289 2.780421 7.753107 5.166883 2.180136 9.201809 7.616845 6.726956 6.445113 5.365963 9.739970 3.101860 2.545169 0.000000 6.739969 4.124467 9.365105 10.900230 10.351515 2.184022 1.109173 2.784298 7.742935 5.158188 2.180228 9.195430 7.600463 6.724577 6.428779 5.365447 9.539153 2.539119 3.101543 1.776698 0.000000 4.696659 2.124086 7.195080 9.099605 8.282033 2.190235 2.830171 1.110172 5.183164 2.743946 4.259162 6.625621 5.116909 4.205154 4.074985 2.856805 7.264343 3.093517 2.518168 2.604228 3.170062 0.000000 4.688016 2.123968 6.919020 8.446072 7.804763 2.189698 2.814989 1.110134 5.174563 2.738538 4.251818 6.622431 5.106950 4.199665 4.066640 2.852589 6.989607 2.527381 3.094466 3.140268 2.591364 1.805186 0.000000 7.287383 5.136949 11.537348 13.153605 12.361534 2.830314 2.197393 4.247984 9.294647 6.466226 1.105970 10.810362 8.802824 8.525384 7.457730 7.122778 11.508040 3.172004 2.616116 2.545007 3.106516 4.468118 4.813005 0.000000 7.266366 5.130639 11.372394 12.715124 12.048110 2.829757 2.197550 4.250681 9.286257 6.459327 1.106025 10.805059 8.788625 8.523706 7.443552 7.122586 11.337941 2.621198 3.162356 3.106627 2.545572 4.821782 4.472739 1.785497 0.000000 8.358695 5.932148 11.765162 13.366538 12.742324 3.530960 2.201613 4.744566 9.914534 7.168345 1.105090 11.405789 9.612528 8.968304 8.327259 7.571151 11.897215 3.824646 3.821320 2.525457 2.525382 4.953944 4.941250 1.787190 1.787197 0.000000 5.568887 6.254695 2.725319 4.423374 3.204578 8.490483 9.552888 7.062302 2.175042 4.883944 10.966468 1.106932 3.222696 2.931123 4.429830 4.244194 2.119751 8.821297 8.636471 9.426839 9.602952 6.841304 7.089552 11.121964 11.272532 11.743354 0.000000 4.908632 6.226201 3.360946 3.981908 2.546887 8.606906 9.831567 7.283105 2.171755 4.882663 11.158611 1.105642 2.626545 3.468448 4.023277 4.631944 2.173128 8.723047 8.761556 9.898834 9.870051 7.321489 7.292080 11.323881 11.298706 12.025906 1.778057 0.000000 2.612247 4.545814 5.040983 5.738258 4.384229 6.952329 8.351832 5.869066 2.200222 3.445451 9.507948 2.786239 1.095349 3.443915 2.150021 3.916095 4.006822 6.943717 6.971760 8.561259 8.541500 6.104936 6.094727 9.569880 9.552115 10.476683 3.462764 2.398975 0.000000 5.291919 4.671594 2.516476 4.826993 4.093592 6.504647 7.286584 4.977757 2.171109 3.449212 8.795008 2.767624 3.427601 1.094892 3.886197 2.174748 2.852854 6.914178 6.923557 7.139845 7.139258 4.730749 4.721792 9.145730 9.145538 9.435192 2.923724 3.828352 4.353911 0.000000 4.605156 2.790267 4.891917 6.856763 6.143966 4.120338 4.801550 2.601094 3.441798 2.182302 6.317494 4.732608 3.914713 2.165660 3.422775 1.093467 5.092371 4.643487 4.643536 4.683144 4.691799 2.357986 2.357436 6.704277 6.710628 6.948970 5.010759 5.591333 5.009518 2.487371 0.000000 6.331930 7.491360 3.248686 2.052303 1.018090 9.753878 10.890653 8.432123 3.734199 6.204267 12.227946 2.768092 4.268127 4.680683 5.490751 5.830480 2.166463 9.695046 10.128068 11.092245 10.704315 8.650907 8.147143 12.573288 12.230835 13.047128 3.602277 2.432702 4.086147 4.782920 6.649771 0.000000 7.882959 8.140172 2.006527 1.013615 1.904489 10.089364 10.907992 8.648573 4.617030 6.876253 12.363409 3.790393 5.711801 4.796016 6.720040 5.980872 2.272033 10.168983 10.656901 10.982690 10.518293 8.718977 8.112912 12.869610 12.473927 13.000302 4.284651 4.243784 6.012567 4.300745 6.404979 2.789671 0.000000 0.9806191 0.1468245 0.1348392 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= 191 191 191 191 191 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 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= 9045 NPrTT= 46158 LenC2= 7445 LenP2D= 23915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.77D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 192 192 192 192 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -845.643284064797 -845.479682774168 0.163601290629 -845.888855844598 -0.409173070430 -845.937002535944 -0.048146691346 -846.013547235641 -0.076544699697 -846.020748192573 -0.007200956932 -846.021602040181 -0.000853847608 -846.021696180509 -0.000094140328 -846.021704347508 -0.000008166999 -846.021648573812 0.000055773695 -846.021648308704 0.000000265108 -846.021648852490 -0.000000543785 -846.021648924718 -0.000000072228 -846.021648958790 -0.000000034072 -846.021648960626 -0.000000001836 -846.021648960718 -0.000000000093 -846.021648960750 -0.000000000032 -846.021648961 17 8.432908199575e+02 -4.299843722211e+03 1.451065423720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.35301316e-01 -3.85006536e-01 -1.87544485e+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 9 8 8 8 7 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 0.017318078 0.043875263 0.004796425 0.000705021 0.034170809 0.005687002 -0.003254201 -0.030081687 0.029902202 -0.009691120 0.018865940 0.013358372 0.008246678 -0.004565438 -0.003921899 -0.002861706 0.002352032 0.003843067 -0.000953767 0.001828330 0.001022392 0.023489958 -0.009960341 -0.001822487 -0.006999547 -0.005263763 -0.003048062 0.015842208 -0.010909435 0.007319871 0.005362302 -0.001734117 -0.000959511 -0.006784969 0.001232209 -0.015252152 0.001720943 0.010181671 0.001383377 0.002381761 -0.008531671 0.000963861 -0.025179686 -0.026889179 -0.005500160 -0.014322981 -0.015664912 -0.003551649 0.016625845 0.020104924 -0.027334964 0.001715984 0.002185043 0.006074112 -0.001253945 0.003732799 -0.005273536 -0.002860137 -0.004856615 -0.006315865 -0.000441212 -0.006522957 0.004937887 -0.005206860 -0.004733056 -0.005400383 0.001094034 -0.008900082 0.004524053 0.000580833 0.005319341 -0.004630922 0.002582149 0.003846375 0.005394239 0.006878815 -0.003078436 -0.001678333 -0.000547746 -0.005674428 -0.000211063 -0.002802943 0.005522012 -0.003881067 -0.002347227 0.005638724 -0.001249751 -0.003681586 -0.004025370 -0.000583659 0.006305907 -0.000645504 0.001998345 0.002582256 0.006678121 -0.003479053 -0.024243141 -0.013496602 0.002889311 0.043875263 0.011270123 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -846.054519563041 -846.054586477005 -0.000066913964 -846.054584027977 0.000002449028 -846.054587460086 -0.000003432108 -846.054587452378 0.000000007708 -846.054587507298 -0.000000054920 -846.054587508246 -0.000000000948 -846.054587508862 -0.000000000616 -846.054587508851 0.000000000011 -846.054587508869 -0.000000000018 -846.054587509 10 8.420655669759e+02 -4.257363637416e+03 1.430438056723e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 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 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 -24.271088 -18.816603 -18.798476 -18.753727 -14.090719 -10.020196 -9.989052 -9.977194 -9.959295 -9.934355 -9.930601 -9.921269 -9.918029 -9.911362 -9.902618 -9.900149 -9.887607 -1.100129 -1.022189 -0.975915 -0.942799 -0.807255 -0.793376 -0.736652 -0.717796 -0.689060 -0.674698 -0.642422 -0.596444 -0.585892 -0.561501 -0.541398 -0.528290 -0.497898 -0.489812 -0.468857 -0.458041 -0.444195 -0.438170 -0.424376 -0.405626 -0.404324 -0.400421 -0.389328 -0.386317 -0.381039 -0.361174 -0.359879 -0.350517 -0.344572 -0.337838 -0.336090 -0.316274 -0.315380 -0.307448 -0.299347 -0.295038 -0.290029 -0.285848 -0.280928 -0.234691 -0.230153 -0.205569 -0.197371 -0.047630 -0.043485 -0.030619 -0.001085 0.021696 0.047244 0.065661 0.079109 0.084049 0.087972 0.093058 0.104344 0.111464 0.120322 0.129488 0.137234 0.141544 0.144007 0.144026 0.155430 0.160922 0.168467 0.172756 0.177756 0.182623 0.185781 0.196561 0.215779 0.220446 0.227229 0.232023 0.242597 0.252775 0.258334 0.273199 0.277014 0.283967 0.285904 0.296445 0.299517 0.306918 0.316502 0.320798 0.325123 0.337026 0.346904 0.351693 0.360564 0.367680 0.380411 0.380969 0.387856 0.390968 0.394181 0.408258 0.417739 0.420657 0.425152 0.433309 0.451810 0.460362 0.467902 0.476168 0.487002 0.506930 0.513962 0.525251 0.527688 0.558908 0.584272 0.603084 0.608292 0.617717 0.628841 0.633675 0.658671 0.671944 0.716912 0.753734 0.770529 0.792839 0.810618 0.817557 0.823245 0.852618 0.866051 0.871387 0.888623 0.911493 0.930386 0.940985 0.951582 0.957712 0.966238 0.969413 0.993276 0.997550 1.014490 1.017287 1.046075 1.065109 1.074844 1.091308 1.101072 1.113861 1.118011 1.128794 1.152791 1.171616 1.188906 1.224829 1.243337 1.284074 1.307152 1.358582 1.427355 1.456609 1.579961 1.649390 1.803640 1.935961 22.255507 22.442836 22.484636 22.523570 22.564892 22.573192 22.614673 22.634379 22.642252 22.661763 22.697145 22.773316 31.398457 41.435396 41.529189 41.561554 52.993905 37.167878 29.118701 29.115903 29.118305 22.046063 15.957130 15.956177 15.955762 15.958745 15.955393 15.955985 15.953808 15.954507 15.954248 15.959158 15.957007 15.957702 3.660248 2.349640 2.547594 2.704425 2.190260 1.677559 1.493336 1.577180 1.743560 1.558616 1.732532 1.666346 1.567434 1.669546 1.677142 1.263055 1.827073 1.682389 1.679596 1.890092 0.968232 1.551301 1.602966 1.366353 1.374084 1.325387 1.402619 1.616693 1.582279 1.664439 1.901990 1.909000 1.792083 1.607233 1.655012 1.402513 2.303423 1.770589 1.377648 2.056925 1.103188 2.046725 1.441766 1.940623 1.832325 2.364198 1.873091 1.716288 1.777519 2.019301 2.883932 2.294898 1.471433 1.996125 1.134510 1.238565 1.861744 1.676795 1.331135 1.501324 1.297938 1.345014 1.564221 1.380453 1.320063 1.417249 1.328363 1.370018 1.581415 0.824345 1.274860 1.332895 1.261068 1.507845 1.288118 1.664258 1.365330 1.636201 1.672577 1.185673 1.364382 1.322726 1.522693 1.528959 1.394842 1.255306 1.406346 1.470225 1.644373 1.387968 1.676749 2.042283 2.041900 1.680728 2.130926 2.064910 1.897289 2.055949 2.000938 1.740506 1.852354 2.114969 1.987580 2.382292 2.129636 1.910787 1.975581 2.003116 2.290106 2.691051 2.252782 2.442381 2.067199 2.234035 1.808878 1.998540 2.486631 2.812487 2.403967 2.566848 2.238587 2.169362 2.326749 2.215761 2.214480 2.443631 2.673029 2.672751 2.770921 2.887922 2.756105 2.903785 2.792520 2.707216 2.785161 2.912377 3.241397 2.899633 3.049013 2.736574 3.036107 3.002761 3.031152 2.835032 2.958658 2.539651 2.789784 2.928793 2.604547 2.659554 2.755790 2.644721 2.918717 2.623621 2.780800 3.207085 2.853352 3.208138 2.689518 2.724614 2.787335 3.172726 2.862717 3.040290 4.742466 5.150814 5.371225 6.429370 57.408959 57.404931 57.410667 57.406472 57.406997 57.409381 57.398727 57.389449 57.382932 57.374340 57.398551 57.384137 80.072567 105.851075 105.845683 105.841484 135.434823 8.420655669759D+02 PT3103.400S 2017-04-30T04:29:23.000+02:00 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 F O O O N 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 -0.160751 -0.237004 -0.197261 -0.343170 -0.344484 -0.384845 -0.349840 -0.311102 0.595472 0.190693 -0.692010 -0.710562 -0.545380 -0.423586 0.209332 -0.328025 0.254691 0.216389 0.210578 0.195011 0.199131 0.203176 0.206806 0.214631 0.214955 0.218913 0.248131 0.199521 0.252299 0.247462 0.262025 0.322636 0.366169 0.00000 -10.02020 -9.98905 -9.97719 -9.95930 -9.93435 -9.93060 -9.92127 -9.91803 -9.91136 -9.90262 -9.90015 -9.88761 -1.10013 -1.02219 -0.97591 -0.94280 -0.80725 -0.79338 -0.73665 -0.71780 -0.68906 -0.67470 -0.64242 -0.59644 -0.58589 -0.56150 -0.54140 -0.52829 -0.49790 -0.48981 -0.46886 -0.45804 -0.44420 -0.43817 -0.42438 -0.40563 -0.40432 -0.40042 -0.38933 -0.38632 -0.38104 -0.36117 -0.35988 -0.35052 -0.34457 -0.33784 -0.33609 -0.31627 -0.31538 -0.30745 -0.29935 -0.29504 -0.29003 -0.28585 -0.28093 -0.23469 -0.23015 -0.20557 -0.19737 -0.04763 -0.04348 -0.03062 -0.00109 0.02170 0.04724 0.06566 0.07911 0.08405 0.08797 0.09306 0.10434 0.11146 0.12032 0.12949 0.13723 0.14154 0.14401 0.14403 0.15543 0.16092 0.16847 0.17276 0.17776 0.18262 0.18578 0.19656 0.21578 0.22045 0.22723 0.23202 0.24260 0.25277 0.25833 0.27320 0.27701 0.28397 0.28590 0.29645 0.29952 0.30692 0.31650 0.32080 0.32512 0.33703 0.34690 0.35169 0.36056 0.36768 0.38041 0.38097 0.38786 0.39097 0.39418 0.40826 0.41774 0.42066 0.42515 0.43331 0.45181 0.46036 0.46790 0.47617 0.48700 0.50693 0.51396 0.52525 0.52769 0.55891 0.58427 0.60308 0.60829 0.61772 0.62884 0.63367 0.65867 0.67194 0.71691 0.75373 0.77053 0.79284 0.81062 0.81756 0.82325 0.85262 0.86605 0.87139 0.88862 0.91149 0.93039 0.94099 0.95158 0.95771 0.96624 0.96941 0.99328 0.99755 1.01449 1.01729 1.04607 1.06511 1.07484 1.09131 1.10107 1.11386 1.11801 1.12879 1.15279 1.17162 1.18891 1.22483 1.24334 1.28407 1.30715 1.35858 1.42735 1.45661 1.57996 1.64939 1.80364 1.93596 22.25551 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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 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|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 1.13099 0.86132 1.02647 0.91742 1.37273 1.15550 1.38720 0.46884 0.37301 0.49844 1.13234 0.85933 0.94628 0.90839 0.98750 1.15930 1.28089 0.19489 0.33728 0.43509 1.13253 0.85922 0.96885 0.87668 1.15173 1.03036 1.19226 0.44035 0.25011 0.42858 1.13255 0.85919 0.96872 0.92755 1.25462 1.07588 1.03780 0.48204 0.27970 0.35954 1.15929 0.83104 0.84467 0.69747 1.09648 0.99521 0.95119 0.32067 0.20256 0.21432 1.17427 0.81420 0.72513 0.62115 0.84713 0.89133 0.92971 0.04262 0.13398 0.20067 1.17430 0.81432 0.72374 0.60782 0.85692 0.88176 0.91313 0.05562 0.14457 0.17022 1.17443 0.81412 0.74680 0.62925 0.83885 0.80577 0.93353 0.06794 0.10668 0.17717 1.17437 0.81405 0.75252 0.38473 0.87440 0.90297 0.80960 -0.14012 -0.26354 0.17385 1.17438 0.81403 0.77117 0.30563 0.77705 0.93808 0.84208 -0.02867 0.01771 0.18479 1.17426 0.81437 0.72508 0.68599 0.86983 0.91125 0.92006 0.14387 0.21242 0.22893 1.17420 0.81415 0.72163 0.72059 0.87955 0.93575 0.88771 0.11978 0.22799 0.16009 1.17433 0.81407 0.74759 0.55998 0.90396 0.92579 0.80885 0.18044 0.19629 0.26128 1.17436 0.81400 0.74799 0.58781 0.90812 0.93331 0.77744 0.06128 0.17087 0.20770 1.17445 0.81391 0.77206 0.34229 0.91918 0.71967 0.86623 -0.00423 0.02301 0.17931 1.17432 0.81411 0.74713 0.52809 0.92531 0.90070 0.81096 0.02213 0.11087 0.27379 1.17452 0.81412 0.78910 0.23266 0.79517 0.83997 0.85225 0.10509 0.01646 0.07820 0.51099 0.27466 0.51121 0.27498 0.51368 0.29288 0.51369 0.29202 0.51420 0.27959 0.51413 0.27952 0.51054 0.27618 0.51051 0.27595 0.51110 0.27068 0.50423 0.23750 0.51201 0.27715 0.51076 0.23481 0.50971 0.21482 0.51565 0.22761 0.48765 0.17642 0.45965 0.16122 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 F O O O N 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 -0.191911 -0.241281 -0.330651 -0.377595 -0.312900 -0.380177 -0.342417 -0.294541 0.517175 0.203764 -0.686060 -0.641450 -0.572580 -0.382883 0.194133 -0.307392 0.302455 0.214353 0.213808 0.193440 0.194290 0.206214 0.206347 0.213281 0.213544 0.218222 0.258268 0.210844 0.254433 0.275470 0.256738 0.335926 0.379133 0.00000 3.65666102e-01 -1.14798676e-01 -1.84591332e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9294 -0.2918 -0.4692 1.0813 -91.1629 -105.5555 -102.5524 -18.9105 11.1191 1.0983 8.5941 -5.7986 -2.7954 -18.9105 11.1191 1.0983 31.1233 13.5592 69.1608 -23.4139 38.8270 -13.0286 -11.9065 -1.7701 32.8675 12.1928 -8797.9754 -862.5524 -621.3776 -321.0075 239.8256 -165.3762 163.1537 47.0495 140.8214 -1557.4722 -1581.4473 -228.4293 20.1753 0.5331 -3.1880 0 -846.0545875 3.575E-9 5.823E-5 6.3894669,-4.3111209,-2.078346,-14.0595274,8.2667564,0.8165942 C01 [X(C12H16F1N1O3)] 0.3656661 -0.1147987 -0.1845913 @ -0.000039308 -0.000092866 0.000013196 0.000198369 -0.000117704 0.000015234 -0.000010028 -0.000089198 0.000021440 -0.000003014 0.000190437 -0.000086051 -0.000047928 -0.000128748 0.000144718 0.000047054 -0.000020252 0.000003267 -0.000003312 0.000018854 -0.000015580 -0.000143793 0.000231284 -0.000083138 -0.000014350 0.000028271 -0.000005782 -0.000095278 -0.000093313 0.000042007 0.000003590 -0.000005945 0.000002039 -0.000012796 -0.000002480 -0.000051230 0.000016545 -0.000043416 0.000016197 0.000025716 0.000005265 -0.000001940 0.000048733 0.000176498 -0.000025917 -0.000048796 -0.000026853 -0.000007486 0.000029795 0.000112664 0.000004620 -0.000000917 -0.000004707 0.000015247 -0.000017998 0.000001513 -0.000006360 -0.000002608 -0.000005381 -0.000003182 -0.000000379 -0.000009275 0.000006870 0.000020478 -0.000056439 0.000017701 -0.000018000 -0.000028471 0.000020301 -0.000001901 -0.000000913 -0.000004118 0.000002606 0.000003467 0.000000430 -0.000002964 -0.000005776 0.000000846 0.000002287 -0.000003694 0.000002219 0.000002614 -0.000001066 0.000013988 -0.000003445 0.000009788 -0.000002243 -0.000002712 0.000002147 0.000004056 0.000030226 0.000016285 -0.000004318 -0.000019329 -0.000004995 0.000007009 0.000060844 -0.000054982 -0.000054042 225.1317031999999 AuxInfo=1/0/N:11,7,6,14,16,8,13,12,9,15,10,17,1,5,3,4,2/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:33FOO1ONCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s2s6;;s2;s7;s9;s9;s9;s1s10s13;s10s14;s3s5s12;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s13;s14;s16;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000027385 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H16FNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.1317031999999 0 1 AuxInfo=1/0/N:11,7,6,14,16,8,13,12,9,15,10,17,1,5,3,4,2/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:33FOO1ONCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s2s6;;s2;s7;s9;s9;s9;s1s10s13;s10s14;s3s5s12;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s13;s14;s16;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17939.inp" -scrdir="/scratch/" chk=000027385-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 000027385 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 19 16 16 16 14 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 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 2 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 (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| 0.000221 0.000065 0.064360 0.021077 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.762740e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1138.8054412129 202 472 202 64 64 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 0 225.1317031999999 AuxInfo=1/0/N:11,7,6,14,16,8,13,12,9,15,10,17,1,5,3,4,2/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:33FOO1ONCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s2s6;;s2;s7;s9;s9;s9;s1s10s13;s10s14;s3s5s12;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s13;s14;s16;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.723999 0.000000 6.809552 6.843431 0.000000 7.726025 8.292012 2.652257 0.000000 6.538370 7.348341 2.277159 1.438789 0.000000 4.867933 2.417559 8.813178 10.338747 9.542330 0.000000 6.387891 3.816500 9.628185 11.258911 10.581877 1.546853 0.000000 4.203393 1.479447 7.308081 8.942268 8.148449 1.529094 2.549592 0.000000 3.714489 4.257859 3.197783 4.695135 3.484841 6.562737 7.713947 5.174303 0.000000 2.430500 1.393538 5.526845 7.025134 6.026026 3.725237 4.991341 2.455927 2.867904 0.000000 7.315031 4.983206 11.125671 12.672035 11.979185 2.566174 1.543719 3.926039 9.085676 6.278087 0.000000 4.966679 5.786083 2.492785 3.790981 2.465648 8.085343 9.204225 6.676928 1.529088 4.396860 10.597507 0.000000 2.414065 3.703686 4.532895 5.606241 4.330095 6.119158 7.451345 4.926301 1.417794 2.471396 8.685212 2.553245 0.000000 4.197092 3.773374 3.170375 5.129790 4.195085 5.817565 6.777238 4.323914 1.415338 2.461158 8.233704 2.567872 2.435911 0.000000 1.405769 2.395819 5.505972 6.682117 5.519284 4.805399 6.204405 3.745274 2.438001 1.418725 7.365353 3.838391 1.399853 2.791360 0.000000 3.707432 2.504317 4.477336 6.304571 5.430812 4.412457 5.375149 2.912234 2.461038 1.418036 6.822759 3.868560 2.821434 1.412184 2.421783 0.000000 6.047907 6.561840 1.282645 2.405309 1.370041 8.729477 9.718258 7.272459 2.543919 5.195008 11.161786 1.524465 3.702621 3.075810 4.859640 4.422492 0.000000 4.720578 2.621422 9.066190 10.334014 9.567794 1.106631 2.187773 2.158587 6.771829 3.947661 2.809501 8.292177 6.195180 6.158677 4.850121 4.798114 8.893044 0.000000 4.753239 2.637508 9.280214 10.874305 9.965056 1.106591 2.188073 2.159812 6.790101 3.964585 2.804218 8.306145 6.220041 6.169194 4.875562 4.806501 9.115821 1.777516 0.000000 6.762385 4.132300 9.564084 11.406470 10.713122 2.184742 1.109289 2.780420 7.753107 5.166882 2.180137 9.201809 7.616845 6.726955 6.445112 5.365962 9.739969 3.101859 2.545168 0.000000 6.739969 4.124467 9.365105 10.900231 10.351515 2.184021 1.109173 2.784298 7.742935 5.158187 2.180227 9.195431 7.600463 6.724577 6.428778 5.365447 9.539154 2.539119 3.101543 1.776698 0.000000 4.696659 2.124086 7.195080 9.099605 8.282033 2.190235 2.830171 1.110172 5.183164 2.743946 4.259162 6.625621 5.116909 4.205154 4.074984 2.856806 7.264343 3.093517 2.518169 2.604227 3.170062 0.000000 4.688016 2.123968 6.919020 8.446072 7.804762 2.189698 2.814989 1.110134 5.174563 2.738538 4.251818 6.622431 5.106950 4.199665 4.066639 2.852589 6.989607 2.527382 3.094467 3.140268 2.591364 1.805186 0.000000 7.287382 5.136949 11.537348 13.153605 12.361533 2.830313 2.197392 4.247984 9.294647 6.466225 1.105970 10.810362 8.802823 8.525383 7.457729 7.122777 11.508040 3.172003 2.616116 2.545007 3.106516 4.468117 4.813005 0.000000 7.266366 5.130639 11.372394 12.715125 12.048110 2.829757 2.197549 4.250681 9.286258 6.459327 1.106024 10.805059 8.788625 8.523706 7.443552 7.122586 11.337941 2.621198 3.162356 3.106627 2.545572 4.821782 4.472740 1.785497 0.000000 8.358695 5.932147 11.765162 13.366538 12.742323 3.530960 2.201612 4.744565 9.914534 7.168345 1.105090 11.405790 9.612528 8.968304 8.327259 7.571151 11.897215 3.824646 3.821320 2.525457 2.525381 4.953943 4.941250 1.787190 1.787197 0.000000 5.568886 6.254695 2.725319 4.423374 3.204578 8.490483 9.552889 7.062302 2.175041 4.883944 10.966468 1.106932 3.222695 2.931123 4.429830 4.244194 2.119751 8.821297 8.636471 9.426839 9.602952 6.841304 7.089551 11.121964 11.272532 11.743354 0.000000 4.908632 6.226201 3.360945 3.981908 2.546886 8.606907 9.831567 7.283106 2.171755 4.882664 11.158611 1.105642 2.626545 3.468448 4.023278 4.631944 2.173128 8.723048 8.761556 9.898834 9.870052 7.321490 7.292080 11.323881 11.298707 12.025906 1.778057 0.000000 2.612248 4.545814 5.040983 5.738258 4.384229 6.952329 8.351832 5.869066 2.200221 3.445451 9.507948 2.786239 1.095348 3.443915 2.150021 3.916095 4.006822 6.943717 6.971760 8.561259 8.541501 6.104936 6.094727 9.569880 9.552115 10.476683 3.462763 2.398975 0.000000 5.291919 4.671594 2.516476 4.826994 4.093591 6.504647 7.286584 4.977757 2.171109 3.449213 8.795008 2.767624 3.427601 1.094892 3.886197 2.174748 2.852855 6.914178 6.923558 7.139845 7.139258 4.730749 4.721792 9.145729 9.145538 9.435192 2.923724 3.828352 4.353911 0.000000 4.605156 2.790267 4.891917 6.856763 6.143966 4.120339 4.801550 2.601094 3.441799 2.182302 6.317493 4.732609 3.914713 2.165660 3.422775 1.093467 5.092372 4.643487 4.643536 4.683144 4.691799 2.357986 2.357436 6.704276 6.710628 6.948969 5.010760 5.591333 5.009518 2.487371 0.000000 6.331930 7.491360 3.248686 2.052304 1.018090 9.753878 10.890653 8.432124 3.734199 6.204267 12.227946 2.768092 4.268127 4.680684 5.490752 5.830480 2.166462 9.695046 10.128068 11.092245 10.704316 8.650907 8.147143 12.573287 12.230836 13.047128 3.602277 2.432701 4.086147 4.782920 6.649772 0.000000 7.882959 8.140172 2.006526 1.013616 1.904489 10.089364 10.907992 8.648572 4.617030 6.876254 12.363409 3.790393 5.711801 4.796016 6.720040 5.980871 2.272033 10.168983 10.656901 10.982690 10.518293 8.718977 8.112912 12.869610 12.473928 13.000302 4.284650 4.243783 6.012567 4.300745 6.404980 2.789671 0.000000 C12H16FNO3 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 0 225.1317031999999 AuxInfo=1/0/N:11,7,6,14,16,8,13,12,9,15,10,17,1,5,3,4,2/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:33FOO1ONCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s2s6;;s2;s7;s9;s9;s9;s1s10s13;s10s14;s3s5s12;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s13;s14;s16;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9806192 0.1468245 0.1348392 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= 9045 NPrTT= 46158 LenC2= 7445 LenP2D= 23915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.77D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 193 193 193 193 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -845.715826390851 -845.568617472146 0.147208918705 -845.921491754062 -0.352874281916 -845.952342561433 -0.030850807371 -846.045185574923 -0.092843013490 -846.053535984104 -0.008350409181 -846.054319788680 -0.000783804576 -846.054519189143 -0.000199400463 -846.054535471968 -0.000016282825 -846.054572274130 -0.000036802162 -846.054571883512 0.000000390618 -846.054572485457 -0.000000601945 -846.054572496124 -0.000000010667 -846.054572532100 -0.000000035976 -846.054572534219 -0.000000002119 -846.054572534262 -0.000000000043 -846.054572534275 -0.000000000013 -846.054572534297 -0.000000000021 -846.054572534 18 8.420656195098e+02 -4.257363748384e+03 1.430438115127e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 402653184 MDV= 192312641 LenX= 192312641 LenY= 192271396 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= 20503 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389202. 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= 20503 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= 8.83D-15 1.00D-09 XBig12= 3.19D+02 8.50D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.83D-15 1.00D-09 XBig12= 1.25D+02 2.00D+00. 99 vectors produced by pass 2 Test12= 8.83D-15 1.00D-09 XBig12= 5.89D-01 7.65D-02. 99 vectors produced by pass 3 Test12= 8.83D-15 1.00D-09 XBig12= 2.84D-04 1.53D-03. 65 vectors produced by pass 4 Test12= 8.83D-15 1.00D-09 XBig12= 2.82D-08 1.51D-05. 8 vectors produced by pass 5 Test12= 8.83D-15 1.00D-09 XBig12= 3.31D-12 2.68D-07. 2 vectors produced by pass 6 Test12= 8.83D-15 1.00D-09 XBig12= 1.21D-15 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 471 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.905 -1.582 141.679 -2.156 9.402 102.191 321.754 0.287 287.742 -4.312 43.195 184.788 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1591.900S 2017-04-30T04:36:20.000+02:00 -24.27109 -18.81660 -18.79847 -18.75373 -14.09072 -10.02019 -9.98905 -9.97719 -9.95930 -9.93435 -9.93060 -9.92127 -9.91803 -9.91137 -9.90262 -9.90015 -9.88760 -1.10013 -1.02219 -0.97591 -0.94280 -0.80725 -0.79338 -0.73665 -0.71779 -0.68906 -0.67470 -0.64242 -0.59644 -0.58589 -0.56150 -0.54140 -0.52829 -0.49790 -0.48981 -0.46886 -0.45804 -0.44420 -0.43817 -0.42437 -0.40563 -0.40432 -0.40042 -0.38933 -0.38632 -0.38104 -0.36117 -0.35988 -0.35052 -0.34457 -0.33784 -0.33609 -0.31628 -0.31538 -0.30745 -0.29935 -0.29504 -0.29003 -0.28585 -0.28093 -0.23469 -0.23015 -0.20557 -0.19737 -0.04763 -0.04348 -0.03062 -0.00108 0.02169 0.04725 0.06566 0.07911 0.08405 0.08797 0.09306 0.10434 0.11147 0.12032 0.12949 0.13724 0.14156 0.14401 0.14403 0.15545 0.16092 0.16846 0.17276 0.17776 0.18262 0.18579 0.19657 0.21582 0.22044 0.22726 0.23202 0.24260 0.25279 0.25838 0.27319 0.27701 0.28397 0.28589 0.29644 0.29951 0.30692 0.31649 0.32080 0.32511 0.33702 0.34692 0.35169 0.36057 0.36769 0.38044 0.38096 0.38784 0.39098 0.39414 0.40826 0.41774 0.42065 0.42516 0.43329 0.45180 0.46033 0.46791 0.47616 0.48700 0.50692 0.51396 0.52524 0.52768 0.55892 0.58428 0.60308 0.60830 0.61771 0.62885 0.63366 0.65864 0.67195 0.71694 0.75375 0.77053 0.79284 0.81062 0.81755 0.82325 0.85262 0.86605 0.87140 0.88864 0.91149 0.93039 0.94099 0.95159 0.95771 0.96624 0.96941 0.99328 0.99755 1.01451 1.01729 1.04608 1.06509 1.07484 1.09131 1.10109 1.11386 1.11801 1.12879 1.15279 1.17163 1.18890 1.22485 1.24333 1.28408 1.30715 1.35858 1.42736 1.45662 1.57997 1.64940 1.80365 1.93595 22.25551 22.44284 22.48464 22.52357 22.56489 22.57319 22.61467 22.63438 22.64225 22.66177 22.69714 22.77331 31.39846 41.43540 41.52919 41.56156 52.99391 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 F O O O N 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 -0.191899 -0.241268 -0.330685 -0.377602 -0.312952 -0.380165 -0.342369 -0.294626 0.517076 0.203820 -0.686040 -0.641511 -0.572625 -0.382721 0.194179 -0.307432 0.302583 0.214335 0.213792 0.193411 0.194266 0.206235 0.206376 0.213272 0.213532 0.218219 0.258262 0.210846 0.254437 0.275449 0.256753 0.335924 0.379128 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 F O O O N C C C C C C C C C C C C -0.191899 -0.241268 -0.330685 0.001526 0.022973 0.047962 0.045307 0.117985 0.517076 0.203820 -0.041017 -0.172403 -0.318188 -0.107272 0.194179 -0.050679 0.302583 0.00000 3.64920701e-01 -6.56223613e-03 -2.18548194e-01 2.17905368e+02 -1.58227222e+00 1.41679426e+02 -2.15571746e+00 9.40242158e+00 1.02190580e+02 -6.8457 -3.3025 -0.0006 0.0001 0.0007 8.9530 20.9106 27.0788 34.5535 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 20.5294 26.9722 34.5368 52.6124 60.6838 80.1783 102.9093 141.8763 149.7838 180.1460 197.6161 210.4450 224.9792 237.4504 246.9381 265.7320 337.4046 346.7286 371.4562 384.8597 415.8609 450.2662 486.5556 497.6190 518.8195 565.9289 592.3480 624.4609 702.9532 715.6426 743.5245 760.8221 771.8641 808.5318 825.2762 860.9851 898.1523 903.3510 918.0674 939.2383 953.5881 961.5555 963.5245 1012.6309 1040.7839 1082.1687 1102.6228 1124.2784 1141.3047 1143.1102 1162.4225 1210.7577 1213.2238 1246.2716 1258.9276 1273.3274 1276.5580 1280.4349 1286.0168 1295.1540 1346.4525 1357.7360 1375.1709 1388.6123 1392.9281 1429.0639 1448.6664 1469.8395 1472.8752 1476.0537 1480.8575 1490.5994 1496.7701 1505.0144 1570.5183 1582.2781 1628.4107 2948.0966 2966.8496 2976.5527 2993.8211 2998.2839 3006.7227 3011.0910 3053.0126 3061.9725 3075.8885 3077.0782 3148.9356 3151.0872 3170.6966 3240.8125 3617.0992 5.4940 5.2791 5.8453 4.4585 1.6809 4.2680 3.8336 2.0716 5.4395 4.3854 6.7568 6.1624 1.1278 7.6437 5.0955 3.7072 5.2667 2.7498 2.5581 1.9220 3.4382 3.1604 1.3135 6.4676 2.5529 5.0842 4.4385 3.8350 5.9421 3.7238 1.0769 5.9654 3.6460 1.2822 1.3341 1.5834 2.4211 1.8158 4.5814 1.1635 1.4488 2.9241 6.6897 4.6885 3.4206 2.2365 2.6670 2.6415 1.2830 1.4328 1.4763 1.8196 1.3773 1.2600 2.9627 1.5719 1.5561 1.1874 1.0596 1.5288 1.4700 2.4551 1.8991 2.1168 1.3881 3.6693 1.1047 1.0881 1.0793 1.0429 1.1008 1.1290 1.9120 2.4413 4.0403 6.8703 7.2142 1.0551 1.0591 1.0363 1.0598 1.0595 1.1055 1.1019 1.1011 1.1041 1.1017 1.0995 1.0892 1.0920 1.0953 1.0633 1.0831 0.0014 0.0023 0.0041 0.0073 0.0036 0.0162 0.0239 0.0246 0.0719 0.0839 0.1555 0.1608 0.0336 0.2539 0.1831 0.1542 0.3533 0.1948 0.2080 0.1677 0.3503 0.3775 0.1832 0.9436 0.4049 0.9594 0.9176 0.8811 1.7300 1.1237 0.3508 2.0345 1.2798 0.4938 0.5353 0.6916 1.1507 0.8730 2.2751 0.6047 0.7762 1.5929 3.6592 2.8326 2.1831 1.5432 1.9104 1.9672 0.9847 1.1031 1.1753 1.5716 1.1945 1.1530 2.7666 1.5016 1.4941 1.1470 1.0325 1.5109 1.5702 2.6665 2.1159 2.4049 1.5868 4.4151 1.3659 1.3851 1.3796 1.3387 1.4223 1.4780 2.5237 3.2580 5.8715 10.1342 11.2711 5.4030 5.4924 5.4094 5.5968 5.6116 5.8883 5.8863 6.0467 6.0989 6.1415 6.1337 6.3633 6.3881 6.4880 6.5799 8.3488 1.1812 3.2207 2.9301 1.5655 0.0887 3.6933 2.9651 2.9778 0.2894 2.0061 7.5212 1.2239 0.1049 2.4785 11.2301 13.3924 8.8662 39.9239 45.1874 30.8077 6.5536 2.9484 165.2309 1.4688 36.1258 2.5270 16.3315 13.6845 7.6779 0.6237 11.9176 16.3766 25.6158 9.9574 22.6767 26.0066 6.1676 24.2807 35.0028 0.8083 1.8012 22.2655 52.0343 94.7253 20.6932 19.4285 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