Gaussian 09 GINC-KIMIK2021 CBGUSER 000227051 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 208.1921999999999 0 1 AuxInfo=1/0/N:15,13,14,8,11,12,7,6,10,5,4,9,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,12.3,14.1/rA:29SOO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6s7;s1s3;s9;s10;s10;s11;s12;s13s14;s4;s5;s6;s6;s7;s7;s8;s8;s2;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17309.inp" -scrdir="/scratch/" chk=000227051.chk nprocshared=4 mem=7500MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227051 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 32 16 16 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 31.9720718 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 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 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 (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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 4 9 5 24 9 5 6 16 7 17 8 18 19 8 20 21 22 23 10 11 12 13 25 14 26 15 27 15 28 29 1.8178 1.7609 1.4158 0.9724 1.2248 1.5277 1.5339 1.0974 1.5221 1.0971 1.5314 1.0962 1.0961 1.5196 1.0943 1.0971 1.0941 1.0967 1.4852 1.3798 1.3795 1.3948 1.0859 1.3949 1.0848 1.3949 1.0862 1.3948 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 1 1 1 5 5 6 2 2 2 4 4 7 4 4 4 8 8 18 5 5 5 8 8 20 6 6 6 7 7 22 1 1 3 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 2 4 4 4 4 4 4 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 9 24 5 6 16 6 16 16 4 7 17 7 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 3 10 10 11 12 12 13 25 25 14 26 26 15 27 27 15 28 28 14 29 29 100.3167 107.3358 112.2371 112.5948 107.5274 105.0902 109.4558 109.918 111.2076 111.0516 109.2588 102.5294 112.7355 109.93 106.0072 110.069 113.8917 110.2029 109.4505 107.225 103.1986 112.1849 110.8059 112.564 110.9704 107.1759 105.4992 112.1836 109.5154 112.1406 109.8512 107.6381 122.5333 117.2027 120.242 118.8878 118.8816 122.2306 118.8875 121.9006 119.2114 118.882 123.5597 117.5282 119.996 120.0156 119.9885 120.0037 120.0396 119.9553 120.0003 119.998 120.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 4 4 24 24 24 1 1 1 6 6 6 16 16 16 1 1 1 5 5 5 16 16 16 2 2 2 4 4 4 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 1 1 3 3 9 9 12 12 9 9 11 11 10 10 25 25 10 10 26 26 11 11 27 27 12 12 28 28 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 9 9 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 6 16 3 10 4 7 17 2 7 17 2 7 17 2 7 17 8 18 19 8 18 19 8 18 19 8 20 21 8 20 21 8 20 21 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 11 12 11 12 13 25 13 25 14 26 14 26 15 27 15 27 15 28 15 28 14 29 14 29 13 29 13 29 -179.0324 -60.6871 60.5375 -31.712 149.9932 60.6913 174.1878 -64.3873 -83.3935 157.86 39.7133 153.9128 35.1663 -82.9804 35.9136 -82.833 159.0203 -137.1352 103.701 -16.7396 -14.6724 -133.8362 105.7233 103.0138 -16.15 -136.5906 -161.1988 77.3837 -42.3595 -42.3426 -163.7601 76.4967 77.7704 -43.6471 -163.3903 -11.5588 -133.9328 106.6156 107.5168 -14.8572 -134.3088 -134.7996 102.8264 -16.6252 33.4529 155.8546 -84.4961 154.6137 -82.9847 36.6646 -85.272 37.1296 156.7789 148.323 -31.6571 -30.0129 150.007 -179.9847 -0.2689 -0.0053 179.7104 179.9907 -2.0563 0.0114 177.9643 0.0059 179.9518 -179.7177 0.2283 -0.0179 179.543 -178.0944 1.4666 -0.0127 -179.9119 -179.9587 0.1421 0.0188 179.918 -179.5425 0.3567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 7503 NPrTT= 37484 LenC2= 6741 LenP2D= 21922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.56D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00233 0.00304 0.00467 0.01152 0.01709 0.01941 0.02102 0.02152 0.02157 0.02159 0.02163 0.02205 0.02239 0.02262 0.02276 0.02337 0.04251 0.04504 0.04578 0.04931 0.05125 0.05182 0.05538 0.05626 0.05699 0.06284 0.06390 0.06874 0.07142 0.07174 0.07394 0.09264 0.10475 0.12153 0.14350 0.14981 0.15994 0.16000 0.16002 0.16020 0.16363 0.19041 0.20605 0.20713 0.22007 0.22020 0.23596 0.24176 0.24934 0.25362 0.26920 0.27246 0.27995 0.28641 0.29693 0.30424 0.33855 0.33987 0.34017 0.34061 0.34117 0.34251 0.34310 0.34355 0.35013 0.35258 0.35271 0.35280 0.35417 0.35486 0.37189 0.42374 0.42599 0.43294 0.46530 0.46816 0.48693 0.49781 0.52824 0.92292 RFO step: Lambda=-5.84253592D-09. 1 2 3 0.00111755 0.00000110 0.00000000 0.00000524 0.00000518 0.00000518 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 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 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 3.57978 3.55314 2.75920 1.87576 2.37007 2.92278 2.92487 2.08966 2.90852 2.10412 2.97304 2.08412 2.08688 2.94969 2.08338 2.08923 2.08509 2.08742 2.82130 2.68842 2.68355 2.66226 2.06895 2.66488 2.07003 2.67500 2.06973 2.67441 2.06948 2.07050 1.73366 1.88903 1.94021 2.00387 1.82780 1.83233 1.91407 1.94675 1.99011 1.92267 1.92932 1.78040 1.91075 1.92546 1.82368 1.93545 1.93161 1.96837 1.93334 1.87243 1.82470 1.95972 1.87874 1.97450 1.94275 1.88187 1.85382 1.94885 1.92067 1.93859 1.93362 1.86932 2.11455 2.00965 2.15897 2.04921 2.14813 2.08584 2.09815 2.06906 2.11597 2.09588 2.09783 2.08946 2.09520 2.09266 2.09532 2.09753 2.09120 2.09445 2.09377 2.09538 2.09404 2.38903 -1.81759 0.32335 -0.01513 3.12927 1.02340 3.01264 -1.13802 -1.30563 2.90540 0.86578 2.80087 0.72871 -1.31091 0.70727 -1.36488 2.87868 -2.62319 1.53449 -0.54143 -0.48724 -2.61275 1.59452 1.58448 -0.54103 -2.61694 -2.79816 1.33791 -0.73064 -0.67874 -2.82585 1.38878 1.35023 -0.79688 -2.86544 0.06308 -2.05271 2.15700 2.16677 0.05098 -2.02250 -2.01751 2.14988 0.07640 0.38422 2.50658 -1.70125 2.52172 -1.63911 0.43625 -1.63924 0.48312 2.55848 3.09023 -0.05300 -0.04848 3.09147 -3.14091 -0.00015 0.00227 -3.14017 3.14132 -0.00565 -0.00194 3.13426 -0.00111 3.14018 3.14134 -0.00055 0.00047 3.14020 -3.13576 0.00397 -0.00038 -3.14105 3.14152 0.00085 0.00070 3.14137 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0.00000 0.00000 0.00000 0.00000 0.00009 0.00030 0.00024 0.00026 0.00020 0.00041 0.00042 0.00041 -0.00057 -0.00059 -0.00061 -0.00072 -0.00073 -0.00075 -0.00072 -0.00074 -0.00076 0.00177 0.00198 0.00203 0.00179 0.00200 0.00205 0.00181 0.00202 0.00207 -0.00056 -0.00043 -0.00054 -0.00064 -0.00051 -0.00062 -0.00056 -0.00043 -0.00054 -0.00215 -0.00232 -0.00236 -0.00242 -0.00259 -0.00263 -0.00245 -0.00262 -0.00266 0.00174 0.00189 0.00184 0.00161 0.00175 0.00170 0.00171 0.00186 0.00181 0.00082 0.00086 0.00077 0.00081 0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00004 0.00001 0.00007 0.00002 0.00002 0.00002 0.00001 0.00000 0.00003 -0.00005 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00002 -0.00007 0.00004 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 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0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00018 0.00009 0.00000 0.00005 0.00001 0.00012 -0.00002 -0.00005 -0.00002 -0.00002 0.00001 -0.00002 -0.00010 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 -0.00002 -0.00014 0.00005 -0.00006 0.00023 -0.00007 -0.00002 -0.00012 0.00001 -0.00001 0.00005 0.00007 0.00001 0.00011 -0.00015 0.00018 -0.00013 0.00004 -0.00003 -0.00010 0.00001 0.00005 -0.00001 0.00003 0.00003 -0.00001 0.00006 -0.00004 0.00013 -0.00015 0.00000 0.00001 0.00003 -0.00004 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00009 0.00032 0.00028 0.00035 0.00030 0.00085 0.00084 0.00085 -0.00063 -0.00062 -0.00068 -0.00076 -0.00074 -0.00080 -0.00083 -0.00081 -0.00087 0.00159 0.00177 0.00179 0.00161 0.00179 0.00181 0.00165 0.00183 0.00185 -0.00033 -0.00025 -0.00032 -0.00044 -0.00036 -0.00043 -0.00034 -0.00025 -0.00033 -0.00186 -0.00205 -0.00207 -0.00205 -0.00224 -0.00226 -0.00216 -0.00235 -0.00236 0.00144 0.00158 0.00157 0.00137 0.00151 0.00150 0.00142 0.00156 0.00155 0.00080 0.00088 0.00076 0.00083 0.00005 0.00003 -0.00003 -0.00004 -0.00008 -0.00002 0.00000 0.00006 0.00003 0.00003 0.00004 0.00004 0.00003 0.00004 -0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00004 -0.00002 3.57982 3.55295 2.75929 1.87576 2.37012 2.92280 2.92499 2.08964 2.90846 2.10410 2.97303 2.08413 2.08686 2.94959 2.08339 2.08922 2.08509 2.08743 2.82128 2.68841 2.68354 2.66225 2.06895 2.66487 2.07004 2.67499 2.06973 2.67442 2.06948 2.07050 1.73371 1.88902 1.94007 2.00391 1.82773 1.83256 1.91399 1.94674 1.98999 1.92268 1.92931 1.78045 1.91082 1.92547 1.82379 1.93530 1.93179 1.96825 1.93338 1.87240 1.82460 1.95973 1.87878 1.97449 1.94278 1.88190 1.85381 1.94890 1.92063 1.93873 1.93348 1.86932 2.11457 2.00968 2.15893 2.04924 2.14812 2.08583 2.09816 2.06904 2.11599 2.09588 2.09784 2.08945 2.09520 2.09266 2.09532 2.09753 2.09120 2.09445 2.09376 2.09538 2.09404 2.38912 -1.81727 0.32363 -0.01478 3.12957 1.02425 3.01349 -1.13717 -1.30626 2.90478 0.86510 2.80011 0.72797 -1.31172 0.70644 -1.36570 2.87780 -2.62160 1.53625 -0.53964 -0.48563 -2.61096 1.59633 1.58613 -0.53920 -2.61509 -2.79849 1.33766 -0.73097 -0.67918 -2.82621 1.38835 1.34990 -0.79714 -2.86576 0.06122 -2.05476 2.15493 2.16472 0.04873 -2.02476 -2.01967 2.14754 0.07404 0.38565 2.50816 -1.69968 2.52309 -1.63760 0.43775 -1.63781 0.48469 2.56004 3.09103 -0.05212 -0.04772 3.09231 -3.14086 -0.00012 0.00224 -3.14020 3.14125 -0.00567 -0.00194 3.13432 -0.00108 3.14020 3.14138 -0.00051 0.00049 3.14024 -3.13580 0.00395 -0.00038 -3.14107 3.14152 0.00083 0.00068 3.14136 -3.13906 0.00162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000004 0.006377 0.001118 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.374173e-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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 4 9 5 24 9 5 6 16 7 17 8 18 19 8 20 21 22 23 10 11 12 13 25 14 26 15 27 15 28 29 1.8943 1.8802 1.4601 0.9926 1.2542 1.5467 1.5478 1.1058 1.5391 1.1135 1.5733 1.1029 1.1043 1.5609 1.1025 1.1056 1.1034 1.1046 1.493 1.4226 1.4201 1.4088 1.0948 1.4102 1.0954 1.4155 1.0953 1.4152 1.0951 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 1 1 1 5 5 6 2 2 2 4 4 7 4 4 4 8 8 18 5 5 5 8 8 20 6 6 6 7 7 22 1 1 3 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 2 4 4 4 4 4 4 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 9 24 5 6 16 6 16 16 4 7 17 7 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 3 10 10 11 12 12 13 25 25 14 26 26 15 27 27 15 28 28 14 29 29 99.3313 108.2335 111.1659 114.8132 104.725 104.9846 109.668 111.5408 114.0247 110.1611 110.5418 102.0095 109.4779 110.3209 104.489 110.8934 110.6729 112.7796 110.7724 107.2823 104.5477 112.2839 107.6437 113.1305 111.3113 107.8234 106.216 111.6607 110.0461 111.0733 110.7885 107.1042 121.1551 115.1446 123.7001 117.4113 123.079 119.5097 120.2154 118.5484 121.2362 120.0849 120.1969 119.7175 120.0461 119.9008 120.0531 120.1797 119.8168 120.0034 119.9641 120.0561 119.9797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 4 4 24 24 24 1 1 1 6 6 6 16 16 16 1 1 1 5 5 5 16 16 16 2 2 2 4 4 4 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 1 1 3 3 9 9 12 12 9 9 11 11 10 10 25 25 10 10 26 26 11 11 27 27 12 12 28 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 9 9 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 6 16 3 10 4 7 17 2 7 17 2 7 17 2 7 17 8 18 19 8 18 19 8 18 19 8 20 21 8 20 21 8 20 21 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 11 12 11 12 13 25 13 25 14 26 14 26 15 27 15 27 15 28 15 28 14 29 14 29 13 29 13 136.8815 -104.1402 18.5266 -0.8667 179.2939 58.6368 172.6117 -65.2039 -74.8071 166.4672 49.6053 160.4778 41.7521 -75.1098 40.5238 -78.202 164.9361 -150.2979 87.9196 -31.0216 -27.9169 -149.6994 91.3595 90.7838 -30.9987 -149.9399 -160.3226 76.6568 -41.8627 -38.8887 -161.9093 79.5712 77.3626 -45.658 -164.1774 3.6144 -117.6115 123.5867 124.1468 2.9208 -115.8809 -115.5947 123.1793 4.3776 22.014 143.6163 -97.4744 144.4837 -93.914 24.9953 -93.9213 27.681 146.5903 177.0572 -3.0368 -2.7776 177.1283 -179.9607 -0.0088 0.1299 -179.9182 179.9847 -0.324 -0.1113 179.5801 -0.0636 179.9189 179.9858 -0.0317 0.0268 179.92 -179.6661 0.2272 -0.0218 -179.9687 179.9957 0.0488 0.0403 179.9872 -179.8528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.1921999999999 AuxInfo=1/0/N:15,13,14,8,11,12,7,6,10,5,4,9,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,12.3,14.1/rA:29SOO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6s7;s1s3;s9;s10;s10;s11;s12;s13s14;s4;s5;s6;s6;s7;s7;s8;s8;s2;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.391577 0.000000 2.630748 4.991117 0.000000 1.817782 2.429604 2.942523 0.000000 2.782087 1.415755 4.449491 1.527684 0.000000 2.792772 3.660043 3.235324 1.533857 2.430353 0.000000 4.018901 2.422672 5.144667 2.378982 1.522114 2.428642 0.000000 3.956231 3.645373 4.724740 2.448161 2.383769 1.531428 1.519625 0.000000 1.760894 4.792201 1.224847 2.748013 4.153397 3.164856 5.076049 4.654713 0.000000 2.774506 6.097676 2.353444 4.084400 5.394571 4.282896 6.337417 5.751777 1.485247 0.000000 3.984352 7.186350 2.833906 5.212345 6.597143 5.406026 7.509914 6.919749 2.467738 1.379766 0.000000 3.071194 6.423652 3.529425 4.491873 5.576932 4.552151 6.529500 5.858082 2.467407 1.379470 2.415970 0.000000 5.105717 8.418442 4.207203 6.451360 7.779962 6.551539 8.706090 8.030087 3.746730 2.389291 1.394818 2.789830 0.000000 4.430126 7.777612 4.703881 5.884643 6.936037 5.866838 7.876064 7.135600 3.746526 2.389070 2.789630 1.394934 2.415971 0.000000 5.286153 8.677178 4.974791 6.734255 7.925945 6.746869 8.866384 8.124006 4.243974 2.758726 2.415901 2.416059 1.394881 1.394839 0.000000 2.389614 2.527115 2.679151 1.097430 2.157546 2.168868 2.799731 3.056890 2.895262 4.366310 5.284408 5.057364 6.620676 6.440968 7.114346 0.000000 2.864119 2.057348 4.988939 2.198412 1.097124 2.894509 2.158469 2.763612 4.438809 5.469344 6.766423 5.384517 7.826215 6.667763 7.783725 3.069115 0.000000 3.391068 4.303373 2.915350 2.169894 3.265787 1.096235 3.077974 2.169456 3.239866 4.379226 5.294143 4.889369 6.485242 6.159251 6.856610 2.302183 3.905356 0.000000 2.785983 4.412369 3.358472 2.217228 3.102308 1.096129 3.262995 2.159796 3.013053 3.797000 4.989962 3.809759 5.982571 5.040394 6.003690 3.016907 3.223361 1.764904 0.000000 4.842800 2.856612 6.202432 3.360155 2.184561 3.377926 1.094328 2.187013 6.047886 7.246830 8.471503 7.304740 9.623544 8.614314 9.686716 3.842090 2.431251 4.084936 4.059792 0.000000 4.526884 2.579362 5.222802 2.755644 2.169516 2.892649 1.097108 2.169386 5.391955 6.763695 7.818800 7.149325 9.092307 8.523510 9.403642 2.739369 3.060675 3.194665 3.900636 1.763601 0.000000 4.879070 4.461062 5.195786 3.298201 3.340684 2.192641 2.181650 1.094119 5.326639 6.418417 7.486790 6.605840 8.600744 7.845894 8.759359 3.667034 3.822538 2.338125 2.809559 2.707305 2.413485 0.000000 4.254443 4.173185 5.357820 3.082192 2.825351 2.161053 2.154968 1.096703 5.076219 5.978378 7.228785 5.828023 8.215781 7.014965 8.122585 3.905930 2.773273 2.965555 2.282447 2.399597 3.045585 1.768337 0.000000 2.997027 0.972417 4.793823 2.587462 1.941750 4.017885 3.252053 4.290009 4.470692 5.692885 6.742381 6.024172 7.937281 7.337086 8.196723 2.683193 2.318882 4.671836 4.634198 3.725325 3.474975 5.181380 4.752180 0.000000 4.327803 7.252913 2.614074 5.350648 6.792483 5.619532 7.657946 7.150114 2.697837 2.160238 1.085945 3.405255 2.145516 3.875495 3.394631 5.197077 7.120234 5.342500 5.390775 8.676508 7.816548 7.638610 7.606961 6.824929 0.000000 2.730740 5.874777 3.861088 4.048441 4.926267 4.063194 5.858922 5.198161 2.725798 2.175806 3.414592 1.084776 3.873542 2.126341 3.381552 4.808320 4.581615 4.612842 3.247858 6.533598 6.596855 6.021830 5.026962 5.538453 4.325470 0.000000 6.062582 9.306270 4.894326 7.360727 8.728984 7.468608 9.639512 8.968913 4.619969 3.376515 2.154288 3.875986 1.086156 3.400178 2.154056 7.426520 8.832796 7.303492 6.949016 10.588122 9.958426 9.486839 9.207019 8.809520 2.468143 4.959610 0.000000 5.031388 8.257037 5.641006 6.461422 7.356620 6.374675 8.272525 7.502565 4.620015 3.376471 3.875812 2.154684 3.399991 1.086200 2.153702 7.140282 6.940653 6.780774 5.458263 8.908861 9.018967 8.238848 7.225848 7.832310 4.961673 2.440268 4.296744 0.000000 6.331756 9.719883 6.040259 7.798110 8.959398 7.771052 9.895534 9.117379 5.329987 3.844739 3.400052 3.400219 2.154040 2.154040 1.086014 8.198105 8.765729 7.882867 6.980534 10.689697 10.459570 9.740616 9.058014 9.222716 4.289348 4.271752 2.480745 2.480246 0.000000 1.4236603 0.2481317 0.2454734 -9.92849 -9.92593 -9.91863 -9.91694 -9.91675 -9.91622 -9.91580 -9.89403 -9.89136 -9.88927 -7.70024 -5.72261 -5.71712 -5.71060 -0.98572 -0.95124 -0.80723 -0.78739 -0.73640 -0.70653 -0.69672 -0.64682 -0.63800 -0.58272 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0.34403 0.36710 1.13248 0.85919 0.97322 0.85631 1.29275 1.01964 1.08061 0.39794 0.28658 0.25363 1.17433 0.81399 0.71993 0.72692 0.82078 0.95243 0.86445 0.07992 0.29778 0.10396 1.17438 0.81403 0.74298 0.53226 0.86501 0.81731 0.89270 0.09039 0.01620 0.15027 1.17425 0.81422 0.72464 0.58707 0.89916 0.88415 0.89819 0.12942 0.13066 0.14652 1.17423 0.81418 0.72782 0.59972 0.90010 0.91798 0.87280 0.14263 0.19282 0.11237 1.17423 0.81425 0.72358 0.60312 0.85838 0.90869 0.91767 0.07271 0.16854 0.21695 1.17451 0.81373 0.78454 0.55232 0.92460 0.78139 0.82530 0.11041 0.20305 0.10001 1.17429 0.81384 0.75964 0.38138 0.90403 0.90996 0.83242 -0.16542 -0.17332 0.14539 1.17435 0.81399 0.75600 0.53137 0.92609 0.92308 0.78712 0.05310 0.20828 0.20479 1.17434 0.81395 0.75477 0.54299 0.95066 0.90687 0.78146 0.13487 0.09307 0.20388 1.17438 0.81411 0.75661 0.51249 0.94029 0.89486 0.79057 0.08635 0.05604 0.20227 1.17438 0.81410 0.75682 0.50632 0.92285 0.91045 0.79261 -0.04137 0.17815 0.22267 1.17440 0.81411 0.75975 0.50905 0.94761 0.88908 0.78171 0.13226 0.03978 0.18306 0.50990 0.14583 0.52170 0.25710 0.51693 0.23128 0.51729 0.24194 0.51822 0.24478 0.51397 0.25942 0.51947 0.25071 0.51958 0.26031 0.49782 0.16073 0.51529 0.20917 0.51618 0.21918 0.51971 0.24021 0.52001 0.24246 0.51977 0.24055 2.2462 -2.5661 -0.4396 3.4385 -89.7124 -94.0359 -97.9966 4.6613 -4.2341 0.5852 4.2025 -0.1209 -4.0816 4.6613 -4.2341 0.5852 157.6769 -4.9571 13.0778 25.6280 -26.8041 33.7697 0.6755 -0.3045 -3.4339 7.5066 -4921.0897 -581.4585 -521.1541 107.2950 -123.1349 -15.2385 16.2836 8.0741 -9.9025 -909.7394 -961.1652 -183.3997 80.0103 -1.8697 -11.4423 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 0 208.1921999999999 AuxInfo=1/0/N:15,13,14,8,11,12,7,6,10,5,4,9,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,12.3,14.1/rA:29SOO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6s7;s1s3;s9;s10;s10;s11;s12;s13s14;s4;s5;s6;s6;s7;s7;s8;s8;s2;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.412572 0.000000 2.747420 4.433318 0.000000 1.894339 2.522486 2.945910 0.000000 2.845437 1.460105 4.248635 1.546669 0.000000 2.906031 3.772386 3.816888 1.547773 2.454733 0.000000 4.131018 2.459654 5.049912 2.398275 1.539120 2.506626 0.000000 4.161073 3.740013 5.030153 2.467641 2.451985 1.573267 1.560908 0.000000 1.880240 4.369719 1.254187 2.877303 4.127236 3.847722 5.213116 5.200365 0.000000 2.854782 5.573164 2.424827 4.281970 5.439144 5.192417 6.635176 6.610090 1.492966 0.000000 4.179633 6.578992 2.852799 5.361261 6.566377 6.234769 7.659344 7.631760 2.491689 1.422648 0.000000 3.110339 6.059133 3.710718 4.889638 5.877289 5.750726 7.207467 7.176876 2.561220 1.420071 2.455763 0.000000 5.306166 7.802323 4.261082 6.669886 7.830780 7.525274 8.993287 8.959458 3.796323 2.454776 1.408805 2.831178 0.000000 4.513989 7.370775 4.876195 6.298248 7.264419 7.130645 8.613171 8.576700 3.842031 2.452135 2.827790 1.410194 2.451089 0.000000 5.443827 8.151204 5.099004 7.070306 8.135973 7.915935 9.417856 9.380105 4.325244 2.833518 2.446531 2.449111 1.415547 1.415239 0.000000 2.424090 2.658632 2.275064 1.105802 2.183177 2.207992 2.779056 2.988540 2.641033 4.126143 4.972719 5.014189 6.349665 6.382600 6.954244 0.000000 2.930730 2.124292 4.941965 2.186422 1.113454 2.811496 2.190653 2.838174 4.566453 5.723252 6.981973 5.898549 8.154249 7.250645 8.273376 3.088997 0.000000 3.372771 4.549032 3.536095 2.197600 3.381179 1.102867 3.305500 2.243904 3.801090 5.120777 5.980086 5.848762 7.282819 7.175988 7.807063 2.410726 3.872809 0.000000 2.906254 4.363695 4.372922 2.195904 2.972738 1.104330 3.227019 2.219703 4.121848 5.277531 6.434285 5.586756 7.619673 6.920689 7.832659 3.075354 2.917681 1.777500 0.000000 4.963551 2.885761 6.107954 3.384839 2.207086 3.424105 1.102479 2.236940 6.200285 7.580518 8.653724 8.049293 9.962261 9.443789 10.317833 3.841472 2.477015 4.283762 3.954599 0.000000 4.573486 2.547555 4.902684 2.764811 2.150042 3.053799 1.105571 2.216545 5.303280 6.765233 7.631068 7.515471 9.003187 8.906371 9.573908 2.694421 3.070619 3.579236 3.979631 1.784349 0.000000 4.981766 4.474147 5.348622 3.213731 3.353307 2.230271 2.211880 1.103382 5.737924 7.180876 8.065131 7.889366 9.425834 9.276860 9.970666 3.430050 3.892224 2.408130 2.983951 2.818869 2.410335 0.000000 4.686916 4.382089 5.937201 3.242613 3.026500 2.210595 2.209186 1.104613 5.954574 7.285616 8.397469 7.686414 9.674621 9.066175 9.974824 3.958447 3.022415 2.948084 2.344899 2.426863 3.073755 1.776106 0.000000 2.984987 0.992612 4.162453 2.694433 2.006026 4.127636 3.312594 4.412773 3.898355 4.928368 5.958335 5.311708 7.099251 6.567561 7.365537 2.837236 2.413095 4.870317 4.590333 3.785426 3.457028 5.208441 5.030109 0.000000 4.520147 6.557148 2.500382 5.342140 6.583899 6.182578 7.521432 7.498736 2.658184 2.170559 1.094839 3.439074 2.187029 3.922418 3.447144 4.752333 7.156439 5.804037 6.547241 8.556652 7.348489 7.798749 8.358952 6.047704 0.000000 2.618415 5.634840 4.051716 4.505619 5.343452 5.319792 6.718358 6.688944 2.802454 2.186628 3.451376 1.095412 3.926567 2.172581 3.439477 4.861431 5.185516 5.591243 5.015304 7.473370 7.167252 7.504571 7.076932 4.899962 4.345103 0.000000 6.293722 8.633290 4.915564 7.533830 8.717285 8.369928 9.817611 9.783359 4.664325 3.446761 2.173175 3.926433 1.095255 3.443890 2.180877 7.106360 9.113927 8.039747 8.529719 10.811585 9.740619 10.171297 10.548268 7.955468 2.522574 5.021818 0.000000 5.080643 7.933144 5.842824 6.943645 7.799667 7.732726 9.193664 9.154773 4.730584 3.443588 3.922910 2.173411 3.443477 1.095123 2.179958 7.159067 7.640537 7.867317 7.397400 9.952574 9.582148 9.925491 9.541371 7.100382 5.017529 2.497745 4.348893 0.000000 6.499438 9.188247 6.171620 8.156636 9.200498 8.987085 10.500921 10.460105 5.420794 3.929176 3.438998 3.440705 2.181245 2.180147 1.095659 8.048849 9.302988 8.870328 8.865742 11.388599 10.663426 11.055293 11.033696 8.374766 4.355281 4.341999 2.512812 2.510352 0.000000 1.4856747 0.2261305 0.2219138 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= 178 178 178 178 178 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 37484 LenC2= 6630 LenP2D= 21400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.01D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 178 178 179 179 179 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1012.91856838497 -1012.70677984989 0.211788535084 -1013.12715146192 -0.420371612029 -1013.22766494243 -0.100513480515 -1013.27470706865 -0.047042126220 -1013.27721659262 -0.002509523962 -1013.27775146258 -0.000534869969 -1013.27781017951 -0.000058716930 -1013.27781909331 -0.000008913798 -1013.27797343372 -0.000154340405 -1013.27797301177 0.000000421948 -1013.27797370127 -0.000000689495 -1013.27797381636 -0.000000115095 -1013.27797387986 -0.000000063496 -1013.27797388188 -0.000000002021 -1013.27797388193 -0.000000000050 -1013.27797388196 -0.000000000034 -1013.27797388196 -0.000000000004 -1013.27797388 18 1.010396135300e+03 -4.528652249517e+03 1.430993426516e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 983040000 MDV= 831683237 LenX= 831683237 LenY= 831648200 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.83716142e-01 -1.00956455e+00 -1.72969359e-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 16 8 8 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 -0.002097089 -0.017047136 -0.047639238 -0.023619336 0.018594372 -0.008805267 -0.017598032 0.031153333 0.043040640 -0.005213032 -0.002977196 0.016668553 -0.001095045 -0.001532980 0.007093159 0.007180271 -0.000586106 0.015918885 -0.011774951 -0.001982668 -0.002537631 -0.004628646 -0.011246464 0.005037914 0.032104472 -0.005167473 -0.001973799 -0.039481661 0.007552681 -0.008320609 0.020950988 0.015504620 0.010054115 0.009772276 -0.026833493 -0.012355113 0.008012466 0.008363560 0.005253431 0.003040537 -0.011484391 -0.004766641 0.012079959 -0.005657781 -0.002478248 -0.002872003 0.003553896 -0.000079404 0.006842696 -0.010560678 -0.002261341 0.003968586 0.002417223 0.003048389 0.006424036 -0.000478125 -0.002231342 -0.004900953 -0.001963840 -0.003157034 -0.000060915 0.007176400 -0.000276520 -0.002523119 -0.001758575 0.005109236 -0.000998790 -0.006403243 -0.000815559 0.008373936 0.009927239 -0.013085478 -0.005449877 0.004125709 0.002271473 -0.008634882 0.001778048 -0.001106461 0.004880049 0.003536869 0.001831283 0.001074215 -0.005727921 -0.002551838 0.006243844 -0.002275878 -0.000885556 0.047639238 0.012550399 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1013.30561394996 -1013.30562562347 -0.000011673508 -1013.30562560012 0.000000023350 -1013.30562566017 -0.000000060046 -1013.30562566292 -0.000000002751 -1013.30562566638 -0.000000003457 -1013.30562566649 -0.000000000112 -1013.30562566646 0.000000000024 -1013.30562566649 -0.000000000025 -1013.30562567 9 1.009122344441e+03 -4.465263870850e+03 1.400153770985e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 983040000 MDV= 831683237 LenX= 831683237 LenY= 831648200 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 17 H 1S 2S 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 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 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 C 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 H 1S|2S|17 H 1S|2S|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 0.74107 1.22731 0.97836 1.00735 1.07330 0.87082 1.79057 1.80103 1.80331 0.21187 0.21087 0.21050 0.60081 0.72642 0.75594 0.36962 0.71659 0.78802 1.13236 0.85946 0.94642 0.91448 1.12458 1.14802 1.16546 0.33788 0.41255 0.38519 1.13255 0.85913 0.97778 0.86392 1.27675 1.05730 1.03191 0.40083 0.27937 0.30246 1.17444 0.81398 0.71972 0.74223 0.78673 0.93000 0.86488 0.06832 0.26109 0.13009 1.17447 0.81409 0.74163 0.53576 0.88122 0.82002 0.83260 0.04842 0.09376 0.10314 1.17431 0.81425 0.72503 0.61497 0.85269 0.90748 0.89264 0.07291 0.20920 0.14647 1.17429 0.81420 0.72654 0.61717 0.88862 0.91555 0.85951 0.16493 0.18247 0.10580 1.17431 0.81430 0.72311 0.62112 0.85361 0.90460 0.89006 0.10107 0.17175 0.15683 1.17469 0.81377 0.78002 0.60945 0.90441 0.78561 0.75790 0.07506 0.15641 0.16854 1.17437 0.81390 0.75545 0.43800 0.87960 0.88388 0.84043 -0.17942 -0.07491 0.06901 1.17441 0.81402 0.75720 0.55519 0.91667 0.87461 0.80928 0.06237 0.17903 0.20417 1.17440 0.81401 0.75501 0.56362 0.93388 0.86948 0.80217 0.07173 0.15248 0.17624 1.17441 0.81415 0.75607 0.52725 0.92480 0.87051 0.81089 0.04881 0.12859 0.16432 1.17441 0.81413 0.75552 0.52596 0.91035 0.87649 0.81931 -0.01431 0.15885 0.20963 1.17445 0.81415 0.76046 0.52754 0.94066 0.85272 0.79787 0.14461 0.05896 0.14932 0.50275 0.17653 0.51518 0.28218 0.51409 0.25264 0.51373 0.24770 0.51427 0.25983 0.51059 0.26013 0.51549 0.26719 0.51560 0.26779 0.48598 0.17459 0.51033 0.21482 0.51324 0.23616 0.51491 0.24889 0.51499 0.25062 0.51502 0.24922 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 S O O 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 0.116245 -0.426388 -0.182013 -0.491479 -0.045123 -0.409953 -0.449086 -0.410745 -0.225845 0.399686 -0.346943 -0.313024 -0.219806 -0.230341 -0.220747 0.320727 0.202634 0.233270 0.238575 0.225899 0.229284 0.217327 0.216610 0.339430 0.274849 0.250604 0.236201 0.234386 0.235764 0.00000 9.69144303e-01 -8.42577876e-01 -5.19687002e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4633 -2.1416 -0.1321 3.2668 -80.5679 -96.8635 -97.1578 6.6166 -8.1463 3.5892 10.9618 -5.3338 -5.6280 6.6166 -8.1463 3.5892 108.6151 47.5123 2.5215 17.6877 -1.8967 17.3479 9.0325 11.1931 -1.0942 6.9976 -5115.0305 -537.6671 -592.4103 -19.0877 34.4940 -122.9566 0.3471 183.8353 -11.8823 -1005.7721 -1080.2124 -186.8041 102.1468 51.6075 -50.6030 0 -1013.3056257 2.904E-9 1.029E-5 8.1498501,-3.9655485,-4.1843016,4.9192432,-6.0566004,2.668478 C01 [X(C12H14O2S1)] 0.9691443 -0.8425779 -0.0519687 @ 0.000027323 0.000019219 0.000009169 0.000006622 0.000034175 0.000000258 -0.000002743 0.000019277 0.000020905 -0.000023294 0.000007354 0.000007560 -0.000002339 -0.000024245 0.000012266 0.000007590 -0.000002906 -0.000007924 0.000003230 0.000000561 -0.000004838 -0.000001353 0.000004187 -0.000001825 -0.000011275 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AuxInfo=1/0/N:15,13,14,8,11,12,7,6,10,5,4,9,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,12.3,14.1/rA:29SOO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6s7;s1s3;s9;s10;s10;s11;s12;s13s14;s4;s5;s6;s6;s7;s7;s8;s8;s2;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000227051 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H14O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.1921999999999 0 1 AuxInfo=1/0/N:15,13,14,8,11,12,7,6,10,5,4,9,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,12.3,14.1/rA:29SOO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6s7;s1s3;s9;s10;s10;s11;s12;s13s14;s4;s5;s6;s6;s7;s7;s8;s8;s2;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18236.inp" -scrdir="/scratch/" chk=000227051-Freq.chk nprocshared=4 mem=7GB #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 000227051 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 32 16 16 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 31.9720718 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 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 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 (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| 0.000308 0.000068 0.084179 0.031892 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.063267e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1042.6821189696 186 428 186 59 59 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 29 29 29 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 0 208.1921999999999 AuxInfo=1/0/N:15,13,14,8,11,12,7,6,10,5,4,9,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,12.3,14.1/rA:29SOO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6s7;s1s3;s9;s10;s10;s11;s12;s13s14;s4;s5;s6;s6;s7;s7;s8;s8;s2;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.412572 0.000000 2.747420 4.433319 0.000000 1.894339 2.522486 2.945910 0.000000 2.845438 1.460105 4.248635 1.546670 0.000000 2.906031 3.772386 3.816887 1.547774 2.454734 0.000000 4.131018 2.459654 5.049912 2.398275 1.539121 2.506627 0.000000 4.161073 3.740012 5.030153 2.467641 2.451985 1.573268 1.560908 0.000000 1.880241 4.369719 1.254187 2.877303 4.127237 3.847722 5.213116 5.200365 0.000000 2.854782 5.573164 2.424826 4.281970 5.439144 5.192417 6.635176 6.610090 1.492966 0.000000 4.179633 6.578992 2.852799 5.361262 6.566377 6.234769 7.659345 7.631760 2.491689 1.422648 0.000000 3.110339 6.059133 3.710717 4.889638 5.877289 5.750726 7.207467 7.176875 2.561219 1.420071 2.455763 0.000000 5.306166 7.802323 4.261081 6.669886 7.830780 7.525273 8.993287 8.959457 3.796323 2.454776 1.408805 2.831178 0.000000 4.513989 7.370775 4.876195 6.298248 7.264419 7.130644 8.613171 8.576700 3.842031 2.452135 2.827790 1.410195 2.451089 0.000000 5.443827 8.151204 5.099004 7.070306 8.135973 7.915935 9.417856 9.380104 4.325243 2.833518 2.446530 2.449111 1.415546 1.415239 0.000000 2.424090 2.658632 2.275064 1.105803 2.183177 2.207992 2.779057 2.988541 2.641033 4.126143 4.972719 5.014188 6.349664 6.382599 6.954244 0.000000 2.930731 2.124292 4.941965 2.186422 1.113454 2.811497 2.190653 2.838174 4.566453 5.723252 6.981973 5.898549 8.154249 7.250645 8.273376 3.088997 0.000000 3.372771 4.549031 3.536094 2.197599 3.381179 1.102866 3.305500 2.243904 3.801090 5.120777 5.980086 5.848761 7.282818 7.175988 7.807063 2.410726 3.872809 0.000000 2.906253 4.363695 4.372921 2.195904 2.972738 1.104331 3.227020 2.219703 4.121848 5.277530 6.434285 5.586755 7.619672 6.920689 7.832658 3.075354 2.917681 1.777499 0.000000 4.963550 2.885761 6.107953 3.384839 2.207086 3.424105 1.102479 2.236940 6.200285 7.580518 8.653724 8.049293 9.962260 9.443789 10.317833 3.841472 2.477014 4.283762 3.954599 0.000000 4.573487 2.547555 4.902685 2.764811 2.150042 3.053800 1.105571 2.216545 5.303281 6.765234 7.631068 7.515471 9.003188 8.906371 9.573908 2.694421 3.070619 3.579237 3.979632 1.784348 0.000000 4.981766 4.474147 5.348623 3.213732 3.353307 2.230272 2.211880 1.103383 5.737925 7.180877 8.065132 7.889366 9.425834 9.276860 9.970666 3.430051 3.892224 2.408131 2.983952 2.818869 2.410335 0.000000 4.686916 4.382089 5.937201 3.242613 3.026500 2.210595 2.209187 1.104613 5.954575 7.285616 8.397469 7.686413 9.674620 9.066174 9.974824 3.958447 3.022415 2.948084 2.344899 2.426863 3.073756 1.776107 0.000000 2.984987 0.992612 4.162454 2.694433 2.006026 4.127636 3.312595 4.412772 3.898356 4.928368 5.958335 5.311708 7.099251 6.567561 7.365537 2.837237 2.413094 4.870317 4.590333 3.785425 3.457028 5.208442 5.030109 0.000000 4.520147 6.557147 2.500382 5.342140 6.583899 6.182577 7.521432 7.498736 2.658184 2.170559 1.094839 3.439074 2.187029 3.922418 3.447144 4.752333 7.156439 5.804036 6.547241 8.556651 7.348489 7.798750 8.358952 6.047704 0.000000 2.618415 5.634841 4.051716 4.505619 5.343453 5.319792 6.718358 6.688944 2.802455 2.186628 3.451376 1.095412 3.926566 2.172580 3.439477 4.861431 5.185517 5.591243 5.015304 7.473369 7.167253 7.504572 7.076931 4.899962 4.345103 0.000000 6.293722 8.633290 4.915564 7.533830 8.717285 8.369928 9.817611 9.783359 4.664325 3.446761 2.173175 3.926433 1.095256 3.443891 2.180877 7.106360 9.113927 8.039747 8.529719 10.811584 9.740619 10.171298 10.548268 7.955468 2.522574 5.021819 0.000000 5.080643 7.933144 5.842824 6.943645 7.799667 7.732725 9.193665 9.154772 4.730584 3.443589 3.922910 2.173411 3.443477 1.095123 2.179958 7.159067 7.640537 7.867317 7.397400 9.952574 9.582148 9.925492 9.541371 7.100382 5.017529 2.497745 4.348893 0.000000 6.499438 9.188247 6.171619 8.156636 9.200498 8.987085 10.500921 10.460104 5.420794 3.929176 3.438998 3.440706 2.181245 2.180148 1.095660 8.048849 9.302988 8.870328 8.865741 11.388599 10.663427 11.055293 11.033695 8.374766 4.355281 4.341999 2.512812 2.510352 0.000000 C12H14O2S 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 0 208.1921999999999 AuxInfo=1/0/N:15,13,14,8,11,12,7,6,10,5,4,9,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,12.3,14.1/rA:29SOO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6s7;s1s3;s9;s10;s10;s11;s12;s13s14;s4;s5;s6;s6;s7;s7;s8;s8;s2;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4856746 0.2261305 0.2219138 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= 7503 NPrTT= 37484 LenC2= 6630 LenP2D= 21400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.01D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 179 179 179 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1012.96659664629 -1012.63694048784 0.329656158455 -1013.14017779341 -0.503237305571 -1013.24884379925 -0.108666005843 -1013.29802394701 -0.049180147760 -1013.30388263278 -0.005858685770 -1013.30533380342 -0.001451170641 -1013.30541381191 -0.000080008484 -1013.30542837875 -0.000014566841 -1013.30554567633 -0.000117297584 -1013.30554332925 0.000002347079 -1013.30554609655 -0.000002767300 -1013.30554612494 -0.000000028386 -1013.30554618223 -0.000000057291 -1013.30554618504 -0.000000002814 -1013.30554618517 -0.000000000129 -1013.30554618515 0.000000000017 -1013.30554618518 -0.000000000026 -1013.30554619 18 1.009122703785e+03 -4.465264668042e+03 1.400154299102e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510310. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.33D-15 1.11D-09 XBig12= 4.24D+02 8.52D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.33D-15 1.11D-09 XBig12= 1.67D+02 2.18D+00. 87 vectors produced by pass 2 Test12= 8.33D-15 1.11D-09 XBig12= 6.64D-01 1.25D-01. 87 vectors produced by pass 3 Test12= 8.33D-15 1.11D-09 XBig12= 3.36D-04 1.84D-03. 61 vectors produced by pass 4 Test12= 8.33D-15 1.11D-09 XBig12= 5.84D-08 1.82D-05. 6 vectors produced by pass 5 Test12= 8.33D-15 1.11D-09 XBig12= 3.42D-12 2.15D-07. 2 vectors produced by pass 6 Test12= 8.33D-15 1.11D-09 XBig12= 8.08D-16 3.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 417 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.738 2.526 129.874 -6.045 17.456 100.015 380.634 2.081 294.920 -9.704 74.930 177.085 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1394.100S Mon Jan 8 10:41:37 2018 -88.09709 -18.77583 -18.75488 -10.01615 -9.95227 -9.93985 -9.93170 -9.92931 -9.92899 -9.92599 -9.92543 -9.92484 -9.90022 -9.89780 -9.89229 -7.69853 -5.72079 -5.71612 -5.70970 -0.97416 -0.92553 -0.79790 -0.76845 -0.71955 -0.69750 -0.69227 -0.63936 -0.62617 -0.58447 -0.56313 -0.52173 -0.51308 -0.50294 -0.47031 -0.46281 -0.43648 -0.41932 -0.41027 -0.40096 -0.39681 -0.39222 -0.38739 -0.38274 -0.36657 -0.34549 -0.33338 -0.33143 -0.32072 -0.31791 -0.30886 -0.30332 -0.29259 -0.27706 -0.26830 -0.24948 -0.24525 -0.22843 -0.22397 -0.21338 -0.10329 -0.05549 -0.01386 -0.00914 0.01699 0.04847 0.09117 0.09201 0.09459 0.10467 0.10645 0.11419 0.11789 0.12749 0.14242 0.14835 0.15195 0.15701 0.16683 0.17483 0.17978 0.18621 0.19286 0.19733 0.20825 0.21641 0.23847 0.25077 0.25202 0.26067 0.26468 0.26900 0.27558 0.28174 0.28915 0.30143 0.31189 0.31616 0.32932 0.33077 0.33772 0.34138 0.35336 0.36463 0.36750 0.37385 0.37696 0.38129 0.38348 0.39524 0.40140 0.41176 0.41744 0.42297 0.43588 0.43870 0.45742 0.46093 0.47705 0.48653 0.50057 0.51459 0.52307 0.55383 0.58269 0.58915 0.60031 0.60906 0.62315 0.64788 0.66150 0.68205 0.70307 0.71928 0.74657 0.76857 0.77281 0.79238 0.83859 0.88010 0.88625 0.89563 0.91026 0.93584 0.95223 0.96342 0.97287 0.98870 0.99752 1.01021 1.01994 1.03842 1.06713 1.08997 1.10860 1.12936 1.15287 1.16002 1.18123 1.20862 1.24996 1.27308 1.30149 1.34922 1.46532 1.47294 1.66172 1.70685 5.14746 5.16451 5.32473 7.46296 22.26385 22.45036 22.48323 22.53576 22.57529 22.59052 22.60420 22.64970 22.65519 22.66216 22.67757 22.75590 41.51828 41.52414 191.71859 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 S O O 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 0.116149 -0.426436 -0.182039 -0.491622 -0.044898 -0.409856 -0.449234 -0.410687 -0.225648 0.399674 -0.346880 -0.313071 -0.219875 -0.230253 -0.220757 0.320704 0.202609 0.233252 0.238554 0.225910 0.229297 0.217319 0.216597 0.339431 0.274785 0.250632 0.236226 0.234339 0.235778 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 S O O C C C C C C C C C C C C 0.116149 -0.087005 -0.182039 -0.170919 0.157711 0.061950 0.005973 0.023229 -0.225648 0.399674 -0.072095 -0.062439 0.016352 0.004085 0.015022 0.00000 -9.28706983e-01 -3.94171751e-01 -7.96433888e-01 2.42737849e+02 2.52601424e+00 1.29873751e+02 -6.04457825e+00 1.74557547e+01 1.00015352e+02 -15.9600 -8.3673 -0.0014 0.0013 0.0017 3.3220 8.5138 26.4007 39.0497 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.6379 24.5263 39.0372 46.6712 83.7910 129.1279 155.7793 159.8585 190.5177 257.5635 337.6642 357.2303 380.7971 397.2471 406.7294 427.5301 434.5392 511.2223 526.8130 601.0358 612.9629 630.7600 667.3862 692.0179 724.3665 774.4630 784.7066 856.6563 860.6539 877.9646 900.1976 933.6827 946.8746 968.9053 989.2578 990.4443 1007.9645 1012.1787 1026.1481 1037.7644 1060.0983 1088.4124 1095.1999 1158.8384 1165.6494 1175.3713 1186.5580 1207.3988 1214.6309 1236.8911 1250.4713 1261.0572 1289.1225 1297.6390 1307.1864 1320.1574 1331.5351 1377.2772 1388.4938 1435.8624 1470.3514 1475.4803 1477.1257 1489.3405 1578.0069 1605.7103 1610.7764 2938.5101 3008.7419 3015.8165 3025.3251 3033.4536 3063.0321 3083.9313 3095.6984 3132.1409 3141.0406 3151.2842 3162.2407 3172.4484 3532.0340 4.4081 5.3983 3.7907 3.0498 3.1938 3.2432 5.1243 4.8477 5.6348 4.9837 4.8225 1.7677 1.8061 2.8098 7.2188 3.8065 4.8818 5.3733 6.6089 3.0736 6.4637 4.9875 7.5134 1.7715 3.3774 1.2430 1.8782 1.2644 2.8719 4.5875 2.7151 1.7689 1.4178 1.7158 5.9904 1.4001 1.3362 2.1990 2.1779 3.9675 2.3570 1.5796 3.2537 1.4447 1.3317 1.0650 1.2863 2.3966 1.2287 1.2392 1.2120 1.2231 1.2973 1.2566 1.2821 1.3148 1.4230 1.5233 8.9893 2.2589 1.0769 1.0853 2.1763 1.0943 6.9006 7.0781 7.6041 1.0845 1.0596 1.0625 1.0646 1.0847 1.1022 1.1033 1.1043 1.0853 1.0884 1.0927 1.0963 1.1013 1.0656 0.0001 0.0019 0.0034 0.0039 0.0132 0.0319 0.0733 0.0730 0.1205 0.1948 0.3240 0.1329 0.1543 0.2612 0.7036 0.4099 0.5431 0.8274 1.0807 0.6542 1.4309 1.1691 1.9717 0.4998 1.0441 0.4393 0.6814 0.5467 1.2534 2.0834 1.2963 0.9086 0.7490 0.9490 3.4540 0.8092 0.7999 1.3274 1.3511 2.5175 1.5607 1.1025 2.2994 1.1431 1.0661 0.8668 1.0670 2.0585 1.0681 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