Gaussian 09 GINC-KIMIK2073 CBGUSER 000038353 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 234.2095999999999 0 1 AuxInfo=1/0/N:9,10,17,15,16,13,14,5,8,7,6,11,12,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,12.3,13.3/rA:38SOONCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s2s6;s7;s7;s2;s1s11;s11;s12;s13;s14s15;s1;s5;s5;s6;s7;s4;s8;s8;s9;s9;s9;s10;s10;s10;s3;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14512.inp" -scrdir="/scratch/" chk=000038353.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 000038353 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 17 17 17 12 17 8 11 6 31 5 7 22 6 18 19 8 20 9 10 21 23 24 25 26 27 28 29 30 12 13 14 15 32 16 33 16 34 35 36 37 38 1.7874 1.8053 1.4244 1.3692 1.4305 0.9727 1.4566 1.4567 1.0198 1.5304 1.0974 1.0954 1.5271 1.0959 1.5261 1.5254 1.0973 1.0959 1.0958 1.096 1.0966 1.0944 1.0952 1.096 1.0954 1.3919 1.3922 1.3948 1.3949 1.086 1.3949 1.0873 1.3948 1.0862 1.0861 1.093 1.0925 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 12 8 6 5 5 7 4 4 4 6 6 18 3 3 3 5 5 8 4 4 4 9 9 10 2 2 2 6 6 23 7 7 7 25 25 26 7 7 7 28 28 29 2 2 12 1 1 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 36 36 37 1 2 3 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 11 31 7 22 22 6 18 19 18 19 19 5 8 20 8 20 20 9 10 21 10 21 21 6 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 12 13 13 11 14 14 15 32 32 16 33 33 16 34 34 15 35 35 36 37 38 37 38 38 99.4486 116.7009 107.7014 110.9643 109.6835 110.1263 112.0851 110.6268 112.1112 109.9873 105.6385 106.1179 108.1868 108.6812 107.0611 113.2971 110.0439 109.366 110.2762 109.4444 109.7205 111.0568 109.0387 107.2474 108.8404 110.0409 110.0065 111.154 108.0619 108.711 112.002 110.1753 112.5458 107.068 108.7656 105.9651 111.1891 111.5153 110.7011 107.9026 107.5623 107.8035 121.3886 118.2083 120.4031 121.5374 118.6624 119.8001 119.7908 121.4775 118.7178 120.008 121.1818 118.8102 120.006 120.0103 119.9829 119.9919 120.0176 119.9904 109.1898 110.8856 110.4818 108.6758 108.4336 109.1188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 17 17 12 12 12 11 11 11 8 8 31 31 31 7 7 7 22 22 22 5 5 5 22 22 22 4 4 4 18 18 18 19 19 19 3 3 3 5 5 5 20 20 20 4 4 4 10 10 10 21 21 21 4 4 4 9 9 9 21 21 21 2 2 13 13 2 2 12 12 1 1 11 11 11 11 32 32 12 12 33 33 13 13 34 34 1 1 1 1 1 2 2 2 2 2 3 3 3 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 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 12 12 17 17 17 8 8 8 11 11 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 11 14 36 37 38 6 23 24 12 13 5 8 20 6 18 19 6 18 19 9 10 21 9 10 21 3 8 20 3 8 20 3 8 20 2 23 24 2 23 24 2 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 14 1 14 15 32 15 32 16 33 16 33 16 34 16 34 15 35 15 35 14 35 14 35 -90.0296 90.0011 179.2214 59.5055 -61.6087 179.2915 -58.6794 61.0707 119.9209 -60.0002 -64.178 59.2252 177.2546 177.5987 -59.2484 58.9878 55.7004 178.8533 -62.9105 -60.448 177.0983 59.6745 61.1914 -61.2623 -178.6861 -177.3442 62.0892 -60.6911 59.143 -61.4235 175.7962 -54.9726 -175.5392 61.6806 -61.668 176.9805 57.7717 58.618 -62.7335 178.0577 -178.2275 60.421 -58.7878 -48.6022 -167.6621 74.3151 72.8987 -46.1612 -164.184 -169.1347 71.8054 -46.2174 -57.7082 62.7696 -177.21 -179.6947 -59.2169 60.8035 61.2579 -178.2643 -58.2439 0.1169 -179.9142 -179.9638 0.0052 179.9099 -1.463 -0.012 178.6151 179.9778 -0.0243 0.008 -179.9941 0.0056 179.6889 -178.6593 1.024 -0.0143 -179.9285 179.9877 0.0735 0.0075 179.9217 -179.6758 0.2384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 228 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 38 38 38 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= 11026 NPrTT= 54375 LenC2= 9925 LenP2D= 31368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.39D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00314 0.00337 0.00375 0.00451 0.00515 0.00728 0.00872 0.01322 0.01383 0.01937 0.02083 0.02129 0.02157 0.02163 0.02167 0.02173 0.02253 0.02295 0.02430 0.03929 0.03970 0.04335 0.04632 0.04777 0.05168 0.05484 0.05576 0.05598 0.05648 0.05771 0.05848 0.06140 0.06664 0.07496 0.09026 0.09995 0.10504 0.11041 0.12231 0.12723 0.13208 0.14522 0.15617 0.15887 0.15945 0.15999 0.16001 0.16005 0.16008 0.16012 0.16028 0.16035 0.16069 0.16150 0.16268 0.17205 0.17562 0.18447 0.20775 0.21804 0.22095 0.22841 0.22913 0.23527 0.24330 0.24599 0.25394 0.26143 0.26411 0.28687 0.29580 0.30001 0.30331 0.31691 0.33183 0.33477 0.33988 0.34047 0.34064 0.34128 0.34158 0.34175 0.34191 0.34208 0.34245 0.34319 0.34418 0.34493 0.34565 0.34936 0.35117 0.35248 0.35269 0.35453 0.37503 0.38979 0.39201 0.40883 0.42598 0.43332 0.44236 0.46348 0.46537 0.46953 0.48062 0.51288 0.52685 RFO step: Lambda=-1.87466005D-07. 1 2 3 0.00222355 0.00000416 0.00000000 0.00000119 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.47679 3.57687 2.80139 2.64405 2.77044 1.88182 2.79522 2.81351 1.94858 2.92832 2.09218 2.10265 2.90250 2.09107 2.93632 2.91417 2.09664 2.09003 2.09113 2.09290 2.09047 2.08865 2.08576 2.09401 2.08771 2.69208 2.67612 2.66820 2.67016 2.06769 2.67423 2.06919 2.66840 2.07039 2.06868 2.08155 2.07693 2.07892 1.75812 2.07767 1.87241 2.03863 1.95037 1.93326 1.92747 1.88770 2.00169 1.90218 1.87264 1.86960 1.93830 1.93249 1.83600 1.95955 1.90231 1.89019 1.98928 1.89849 1.85325 1.93950 1.88825 1.89086 1.82703 1.93185 1.90255 1.91816 1.93770 1.94328 1.92869 1.93762 1.94287 1.88358 1.88639 1.88256 1.92761 1.93222 1.93720 1.88780 1.89894 1.87855 2.03157 2.15353 2.09806 2.11725 2.08359 2.08007 2.09058 2.09887 2.09374 2.10925 2.06955 2.10437 2.10253 2.08293 2.09773 2.08582 2.09391 2.10344 1.85097 1.90593 1.91635 1.92837 1.92388 1.93637 -1.16366 2.05100 3.10814 1.02998 -1.09672 2.88173 -1.33560 0.80746 -2.84597 0.30306 -1.41101 0.77840 2.81666 -2.76283 -0.68270 1.40218 1.26895 -2.93410 -0.84922 -1.08227 3.02627 0.99466 1.17728 -0.99736 -3.02897 -2.97136 1.13764 -0.95656 1.24050 -0.93369 -3.02789 -0.77832 -2.95251 1.23647 -0.92849 -3.00362 1.12187 1.24891 -0.82623 -2.98392 -2.93305 1.27500 -0.88269 -1.12021 3.07362 0.97612 1.03234 -1.05702 3.12867 3.10604 1.01669 -1.08081 -0.97801 1.11242 -3.08567 3.10147 -1.09128 0.99381 1.02933 3.11976 -1.07833 0.07492 -3.13959 -3.07385 -0.00518 -3.13924 0.00457 0.01006 -3.12932 3.06487 -0.07129 -0.00522 -3.14139 -0.00458 3.14000 3.13480 -0.00380 0.01066 -3.13654 -3.13646 -0.00048 -0.00571 3.14153 3.13287 -0.00308 0.00005 0.00004 -0.00010 -0.00008 0.00003 -0.00002 0.00004 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00005 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00010 0.00001 0.00000 -0.00003 -0.00001 0.00002 -0.00007 0.00000 0.00002 0.00003 0.00003 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00007 0.00007 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00001 0.00003 0.00003 0.00002 -0.00001 0.00000 0.00003 0.00003 0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00027 0.00018 -0.00027 -0.00019 0.00022 -0.00003 0.00003 0.00000 0.00001 -0.00015 -0.00001 0.00002 -0.00018 0.00000 0.00011 -0.00013 0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00005 -0.00005 -0.00005 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00051 0.00012 0.00004 -0.00006 -0.00013 0.00016 -0.00034 -0.00019 0.00017 0.00019 0.00004 0.00016 0.00019 -0.00021 0.00004 0.00003 -0.00002 -0.00004 -0.00005 0.00014 -0.00007 0.00009 -0.00020 0.00009 0.00012 0.00003 0.00010 0.00018 -0.00024 -0.00018 -0.00001 0.00012 -0.00019 -0.00004 0.00003 0.00009 0.00010 -0.00005 -0.00006 -0.00013 0.00014 0.00000 -0.00022 0.00026 -0.00003 -0.00003 -0.00003 0.00009 -0.00004 0.00012 -0.00008 -0.00007 0.00003 0.00004 0.00007 -0.00005 -0.00001 -0.00001 0.00002 -0.00001 0.00009 -0.00019 -0.00021 0.00030 -0.00004 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-0.00019 0.00026 -0.00006 0.00000 -0.00008 0.00011 -0.00003 0.00014 -0.00011 -0.00006 0.00004 0.00002 0.00007 -0.00004 -0.00002 -0.00002 0.00004 -0.00002 0.00001 -0.00015 -0.00021 0.00031 -0.00005 0.00008 0.00079 0.00039 0.00071 0.00041 0.00054 0.00306 0.00328 0.00313 -0.00111 -0.00112 -0.00060 -0.00048 -0.00070 -0.00274 -0.00291 -0.00277 -0.00248 -0.00265 -0.00251 -0.00051 -0.00072 -0.00090 -0.00094 -0.00115 -0.00134 0.00150 0.00150 0.00161 0.00200 0.00200 0.00211 0.00150 0.00151 0.00162 0.00029 -0.00005 0.00035 0.00057 0.00022 0.00063 0.00049 0.00014 0.00055 -0.00134 -0.00134 -0.00138 -0.00111 -0.00111 -0.00114 -0.00095 -0.00096 -0.00099 -0.00065 -0.00075 -0.00082 -0.00075 -0.00085 -0.00093 -0.00068 -0.00079 -0.00086 -0.00106 -0.00066 -0.00104 -0.00065 0.00054 0.00047 0.00052 0.00046 0.00067 0.00056 0.00028 0.00017 -0.00003 0.00003 0.00004 0.00010 0.00020 0.00008 0.00032 0.00019 -0.00034 -0.00021 -0.00039 -0.00027 3.47715 3.57716 2.80100 2.64385 2.77064 1.88179 2.79536 2.81348 1.94863 2.92821 2.09218 2.10271 2.90231 2.09107 2.93639 2.91407 2.09669 2.09007 2.09119 2.09293 2.09047 2.08866 2.08575 2.09404 2.08772 2.69214 2.67609 2.66816 2.67021 2.06769 2.67428 2.06918 2.66839 2.07041 2.06869 2.08153 2.07695 2.07893 1.75761 2.07772 1.87242 2.03849 1.95009 1.93336 1.92699 1.88740 2.00182 1.90242 1.87287 1.86981 1.93861 1.93229 1.83597 1.95958 1.90227 1.89010 1.98922 1.89864 1.85308 1.93961 1.88806 1.89103 1.82712 1.93208 1.90261 1.91819 1.93758 1.94301 1.92871 1.93768 1.94267 1.88354 1.88646 1.88267 1.92771 1.93222 1.93717 1.88766 1.89904 1.87851 2.03138 2.15379 2.09799 2.11725 2.08351 2.08017 2.09055 2.09900 2.09363 2.10919 2.06959 2.10439 2.10259 2.08289 2.09770 2.08579 2.09395 2.10342 1.85098 1.90578 1.91614 1.92868 1.92383 1.93645 -1.16287 2.05139 3.10884 1.03039 -1.09618 2.88479 -1.33232 0.81058 -2.84708 0.30194 -1.41161 0.77791 2.81596 -2.76557 -0.68561 1.39941 1.26647 -2.93675 -0.85173 -1.08278 3.02555 0.99376 1.17634 -0.99851 -3.03031 -2.96986 1.13914 -0.95495 1.24250 -0.93169 -3.02578 -0.77682 -2.95100 1.23809 -0.92819 -3.00368 1.12222 1.24948 -0.82600 -2.98329 -2.93256 1.27515 -0.88214 -1.12154 3.07228 0.97475 1.03123 -1.05813 3.12752 3.10509 1.01573 -1.08180 -0.97865 1.11167 -3.08649 3.10073 -1.09214 0.99289 1.02865 3.11897 -1.07919 0.07386 -3.14026 -3.07490 -0.00583 -3.13870 0.00504 0.01058 -3.12886 3.06555 -0.07073 -0.00494 -3.14122 -0.00461 3.14003 3.13484 -0.00371 0.01087 -3.13646 -3.13614 -0.00029 -0.00604 3.14132 3.13248 -0.00335 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000020 0.008708 0.002222 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.134192e-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 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 17 17 17 12 17 8 11 6 31 5 7 22 6 18 19 8 20 9 10 21 23 24 25 26 27 28 29 30 12 13 14 15 32 16 33 16 34 35 36 37 38 1.8398 1.8928 1.4824 1.3992 1.4661 0.9958 1.4792 1.4888 1.0311 1.5496 1.1071 1.1127 1.5359 1.1065 1.5538 1.5421 1.1095 1.106 1.1066 1.1075 1.1062 1.1053 1.1037 1.1081 1.1048 1.4246 1.4161 1.412 1.413 1.0942 1.4151 1.095 1.4121 1.0956 1.0947 1.1015 1.0991 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 12 8 6 5 5 7 4 4 4 6 6 18 3 3 3 5 5 8 4 4 4 9 9 10 2 2 2 6 6 23 7 7 7 25 25 26 7 7 7 28 28 29 2 2 12 1 1 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 36 36 37 1 2 3 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 11 31 7 22 22 6 18 19 18 19 19 5 8 20 8 20 20 9 10 21 10 21 21 6 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 12 13 13 11 14 14 15 32 32 16 33 33 16 34 34 15 35 35 36 37 38 37 38 38 100.7327 119.0416 107.2812 116.8051 111.7479 110.7678 110.4356 108.1574 114.6885 108.9869 107.2942 107.1202 111.0563 110.7232 105.1953 112.2738 108.9942 108.2997 113.9776 108.7757 106.1834 111.125 108.1889 108.3381 104.6809 110.6869 109.0082 109.9022 111.022 111.342 110.5056 111.0177 111.3185 107.921 108.0824 107.863 110.4437 110.7078 110.9936 108.1627 108.801 107.633 116.4005 123.3883 120.2098 121.3096 119.3809 119.179 119.7815 120.2562 119.9622 120.8514 118.5765 120.5714 120.4659 119.3431 120.1908 119.5085 119.9723 120.5184 106.053 109.2019 109.7987 110.4874 110.2305 110.946 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 17 17 12 12 12 11 11 11 8 8 31 31 31 7 7 7 22 22 22 5 5 5 22 22 22 4 4 4 18 18 18 19 19 19 3 3 3 5 5 5 20 20 20 4 4 4 10 10 10 21 21 21 4 4 4 9 9 9 21 21 21 2 2 13 13 2 2 12 12 1 1 11 11 11 11 32 32 12 12 33 33 13 13 34 1 1 1 1 1 2 2 2 2 2 3 3 3 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 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 12 12 17 17 17 8 8 8 11 11 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 11 14 36 37 38 6 23 24 12 13 5 8 20 6 18 19 6 18 19 9 10 21 9 10 21 3 8 20 3 8 20 3 8 20 2 23 24 2 23 24 2 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 14 1 14 15 32 15 32 16 33 16 33 16 34 16 34 15 35 15 35 14 35 14 -66.6728 117.5137 178.0831 59.0134 -62.8374 165.1109 -76.5241 46.2639 -163.0618 17.3641 -80.8449 44.5988 161.3827 -158.2986 -39.1158 80.3391 72.7055 -168.1117 -48.6568 -62.0096 173.3927 56.99 67.4533 -57.1444 -173.5471 -170.2462 65.1821 -54.8068 71.0752 -53.4965 -173.4854 -44.5947 -169.1664 70.8448 -53.1984 -172.0949 64.2783 71.5572 -47.3394 -170.9662 -168.0511 73.0523 -50.5745 -64.1831 176.1055 55.9278 59.1485 -60.5629 179.2595 177.9633 58.2519 -61.9258 -56.0357 63.737 -176.7957 177.7014 -62.5259 56.9414 58.9763 178.749 -61.7837 4.2927 -179.8855 -176.1188 -0.297 -179.8653 0.2618 0.5762 -179.2967 175.6043 -4.0849 -0.2992 -179.9883 -0.2623 179.9088 179.611 -0.218 0.6111 -179.7104 -179.706 -0.0275 -0.327 179.9963 179.5005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.2095999999999 AuxInfo=1/0/N:9,10,17,15,16,13,14,5,8,7,6,11,12,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,12.3,13.3/rA:38SOONCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s2s6;s7;s7;s2;s1s11;s11;s12;s13;s14s15;s1;s5;s5;s6;s7;s4;s8;s8;s9;s9;s9;s10;s10;s10;s3;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.060500 0.000000 5.529870 2.810496 0.000000 4.344991 3.546895 3.702251 0.000000 4.447631 2.922255 2.398943 1.456610 0.000000 4.866932 2.401164 1.430496 2.477905 1.530374 0.000000 4.645018 4.621352 4.797621 1.456652 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7.186876 6.492720 8.231595 5.155969 9.444399 8.852002 2.832351 2.458769 2.452279 1.415140 1.412054 0.000000 1.892799 3.186534 4.621611 5.430070 4.493785 4.772969 5.561790 4.540416 6.050469 6.818678 3.427476 2.874848 4.722465 3.925519 5.420351 5.101315 0.000000 4.388733 2.628899 2.824091 2.105791 1.107136 2.177926 2.632727 2.748782 3.216925 4.055651 3.913594 4.601114 4.886245 5.959683 6.184845 6.646078 3.468104 0.000000 5.645328 3.876670 2.593181 2.191083 1.112672 2.159727 3.029342 3.489848 3.078050 4.398014 5.270742 6.020090 6.179329 7.416810 7.548563 8.093221 4.953495 1.785796 0.000000 5.909965 3.348351 2.055277 2.689006 2.177583 1.106544 4.165276 2.156578 4.927926 5.010685 4.553785 5.665096 5.033180 6.917348 6.416404 7.245619 5.879442 3.085453 2.552220 0.000000 6.064556 4.188351 5.049583 2.090081 2.724409 3.977222 1.109495 4.112742 2.172939 2.164651 5.128507 5.922634 5.697538 7.065402 6.884992 7.499143 4.717789 2.374358 3.384534 4.554218 0.000000 7.123647 4.546830 4.086897 1.031142 2.093192 2.823094 2.090128 3.569175 2.841710 2.657117 5.762781 6.894201 6.161048 8.148337 7.547038 8.442181 6.386079 2.977147 2.463798 2.607540 2.964484 0.000000 5.142398 2.139908 3.420120 2.633440 2.713956 2.176895 3.679343 1.105994 5.026644 4.230218 2.914023 4.267348 3.015945 5.324427 4.398869 5.388186 4.952986 2.917225 3.772650 2.579782 3.576722 3.173733 0.000000 4.821215 2.119125 2.779995 3.985145 3.521427 2.191577 5.252345 1.106576 6.406079 5.948143 2.679964 3.942702 2.807445 4.941575 4.103307 5.014637 5.284971 3.804884 4.331670 2.447906 5.188370 4.329421 1.827169 0.000000 8.259486 6.353687 5.838597 2.860755 3.551229 4.936201 2.201512 5.839877 1.107516 2.802280 7.594721 8.446463 8.226040 9.739624 9.554880 10.248268 7.009033 3.933129 3.320984 4.999522 3.099692 2.738705 5.484845 6.779279 0.000000 7.940285 6.413264 6.504688 3.500171 4.109181 5.626334 2.207067 6.250214 1.106232 2.820887 7.495185 8.170887 8.172126 9.374616 9.380727 9.934247 6.399615 4.005553 4.104750 5.987881 2.511526 3.845500 5.822427 7.306296 1.790062 0.000000 6.802271 5.391269 4.982529 2.810421 2.817148 4.351975 2.210146 5.263275 1.105266 3.521176 6.629475 7.250097 7.500099 8.568849 8.783919 9.267086 5.450785 2.776159 2.514256 4.778616 2.539453 3.204773 5.129984 6.293279 1.791114 1.787583 0.000000 7.840563 5.322623 6.242311 2.687113 4.062855 4.836662 2.187550 4.672889 3.514878 1.103735 6.066502 7.196982 6.075933 8.166328 7.211952 8.184438 6.802567 4.253519 4.829805 4.949398 2.497880 2.951583 3.705631 5.481291 3.825010 3.821729 4.369708 0.000000 8.779204 6.291118 6.481932 2.755292 4.182002 5.155119 2.194194 5.489858 2.829973 1.108100 7.282735 8.400823 7.461287 9.513655 8.707011 9.661108 7.683126 4.641053 4.576781 5.042936 3.094887 2.511101 4.709187 6.295353 2.625854 3.211335 3.837410 1.791259 0.000000 8.539837 6.413001 7.129545 3.434626 4.693536 5.861187 2.195304 5.981706 2.788056 1.104767 7.248627 8.193168 7.475819 9.213463 8.592907 9.404844 7.182863 4.737320 5.188557 6.059710 2.525097 3.693023 5.156437 6.919478 3.121045 2.602358 3.813902 1.795746 1.786073 0.000000 3.378582 2.214853 0.995819 4.160763 2.816710 2.002083 5.224500 2.517403 5.785157 6.501308 3.317210 3.772893 4.448171 5.117136 5.631171 5.914681 3.769723 2.759983 3.058235 2.859948 5.060174 4.669429 3.522372 2.885093 6.265404 6.675805 5.185922 6.481513 6.915557 7.337038 0.000000 5.034766 2.746520 4.888822 5.029326 4.964581 4.147373 5.857819 2.613396 7.268681 6.220852 2.182696 3.455592 1.094175 3.919687 2.176703 3.441668 5.409466 4.865618 6.000224 4.578162 5.474218 5.590772 2.437273 2.409918 7.837833 7.929589 7.341570 5.444237 6.815236 6.992622 4.653859 0.000000 2.911321 4.559841 6.634565 8.162094 7.384151 6.865732 8.627827 5.866077 9.573385 9.533466 3.432484 2.161390 3.920438 1.094968 3.439756 2.185816 4.112977 6.646470 8.101880 7.794048 7.799539 9.030846 6.327246 5.921695 10.462796 10.006852 9.173678 9.077919 10.399374 10.013259 5.730292 5.014579 0.000000 5.767686 4.643541 6.980961 7.424562 7.299583 6.498287 8.075521 4.979920 9.485996 8.361507 3.436609 3.930385 2.171201 3.438297 1.095605 2.179500 6.467364 7.006989 8.320251 6.994221 7.509148 8.050516 4.903101 4.648116 10.158425 10.019818 9.532615 7.503213 9.056470 8.978795 6.537437 2.496349 4.351270 0.000000 4.993189 5.324342 7.682912 8.723765 8.277546 7.579342 9.253042 6.227676 10.478030 9.816566 3.927038 3.447129 3.446094 2.179183 2.182246 1.094698 5.984523 7.721423 9.185566 8.311680 8.492747 9.502975 6.425979 6.033262 11.298097 10.928770 10.314399 9.110381 10.642382 10.328387 6.966457 4.348022 2.518949 2.518924 0.000000 2.439075 4.022414 4.897731 5.859797 4.812186 5.234657 5.918520 5.283474 6.131938 7.280568 4.426386 3.829457 5.767394 4.849937 6.482067 6.103285 1.101509 3.799613 5.038126 6.322068 5.137924 6.772639 5.757570 6.048091 7.071470 6.437131 5.382221 7.414151 8.099786 7.595365 4.077534 6.429230 4.888294 7.541449 6.952529 0.000000 2.481744 2.501090 3.946569 4.334459 3.460023 3.860222 4.501574 3.690041 5.078368 5.769798 3.087867 3.026045 4.342489 4.257522 5.272414 5.246209 1.099066 2.416841 4.014115 4.956584 3.701154 5.299075 4.015411 4.562829 6.016007 5.506212 4.548574 5.766472 6.608449 6.197813 3.230603 4.840680 4.692196 6.266995 6.225642 1.807958 0.000000 2.490698 3.791037 5.600729 5.977765 5.246498 5.590352 5.922000 5.159197 6.482563 7.035180 3.735187 3.071258 4.846097 3.812724 5.341406 4.913636 1.100119 4.183660 5.803082 6.687028 4.951351 6.981003 5.403507 5.902450 7.508508 6.683716 5.997512 6.949123 7.990745 7.274696 4.763668 5.587555 3.906672 6.340367 5.688612 1.806004 1.811819 0.000000 0.5934854 0.2047686 0.1905767 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= 215 215 215 215 215 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 54375 LenC2= 9792 LenP2D= 30600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.61D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1109.80403814008 -1109.90828297819 -0.104244838104 -1110.14847096771 -0.240187989520 -1110.15210887390 -0.003637906191 -1110.16402278162 -0.011913907716 -1110.16497145589 -0.000948674277 -1110.16500096532 -0.000029509429 -1110.16500510918 -0.000004143862 -1110.16509466361 -0.000089554425 -1110.16509511121 -0.000000447604 -1110.16509501990 0.000000091311 -1110.16509527602 -0.000000256122 -1110.16509528271 -0.000000006687 -1110.16509528311 -0.000000000403 -1110.16509528314 -0.000000000027 -1110.16509528311 0.000000000029 -1110.16509528 16 1.106791205565e+03 -5.391162843143e+03 1.781819893311e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.50687414e-01 3.52321853e-01 1.02832622e+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 34 35 36 37 38 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008664580 0.004846152 -0.037779397 0.020273326 0.003616229 -0.031262656 0.007073517 -0.030178723 -0.000381977 -0.020889716 0.002881467 -0.002199955 -0.003165793 -0.009750461 0.004067389 -0.007001149 0.019158897 -0.003549104 0.009640426 0.009931848 0.007634780 0.010349729 -0.008927392 0.024440354 0.015490910 0.007152797 -0.011888329 0.000481950 0.005825727 0.000439342 -0.005729284 -0.008969403 0.005809220 0.000107655 0.010389907 -0.002477385 -0.014450733 -0.010038187 0.005714184 -0.010088679 0.005117255 -0.000121750 -0.006104792 -0.007197429 0.003595004 -0.012751672 0.005315191 0.002680357 0.006285948 0.007812258 0.024385191 -0.005851684 0.005433956 -0.001597688 0.007842549 -0.008511708 -0.004723433 0.001020256 -0.004167354 0.005012473 -0.006214483 -0.000780591 -0.005051755 0.004663886 -0.001504482 0.010367731 0.002754441 0.006162357 0.005288074 -0.003582372 -0.007075953 0.004933021 0.001158852 -0.003720536 0.006016540 0.005744517 0.004082895 -0.001744416 -0.000608915 -0.005019692 -0.003543456 -0.005772592 0.001019840 0.001718442 0.003701876 -0.002637035 0.006227731 0.004766314 0.004139991 -0.002176510 -0.009812646 0.005071321 -0.013218856 0.004157830 -0.005502249 0.000161327 0.003094627 0.005154154 -0.002793514 -0.004587859 -0.004178278 0.002159538 -0.005741826 0.002682305 0.000971292 0.004273618 0.002736099 -0.003319073 0.004864853 -0.004202521 0.002420014 -0.004057462 0.003831350 0.003787248 0.037779397 0.009188170 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1110.19527520020 -1110.19568854973 -0.000413349529 -1110.19568207704 0.000006472690 -1110.19569356682 -0.000011489779 -1110.19574391827 -0.000050351451 -1110.19574359593 0.000000322346 -1110.19574427316 -0.000000677235 -1110.19574438149 -0.000000108323 -1110.19574440197 -0.000000020484 -1110.19574440254 -0.000000000576 -1110.19574440258 -0.000000000038 -1110.19574440258 0.000000000006 -1110.19574440 12 1.105487085520e+03 -5.295792366983e+03 1.734838262043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V 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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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74105 1.22735 0.97786 1.00801 1.07574 0.86538 1.79896 1.80330 1.79277 0.21084 0.21055 0.21236 0.70641 0.75716 0.62006 0.58415 0.73985 0.48389 1.13228 0.85941 0.93683 0.91309 1.04750 1.17612 1.21668 0.25693 0.36965 0.41007 1.13235 0.85948 0.94508 0.91382 1.19251 1.19534 1.05040 0.40229 0.43183 0.32966 1.15936 0.83103 0.83070 0.76389 1.09089 0.91388 1.03913 0.31365 0.11304 0.25894 1.17433 0.81419 0.73190 0.63456 0.88223 0.92058 0.82946 0.15780 0.15976 0.11049 1.17446 0.81394 0.74236 0.56776 0.87505 0.92086 0.74352 0.05044 0.16839 0.06481 1.17442 0.81421 0.73576 0.52371 0.88233 0.81036 0.87438 0.13160 0.08647 0.02517 1.17442 0.81409 0.74851 0.62948 0.87237 0.82183 0.89078 0.10514 0.11200 0.14409 1.17428 0.81434 0.72651 0.68017 0.88428 0.91356 0.90332 0.16355 0.22121 0.19931 1.17426 0.81430 0.72588 0.69043 0.91813 0.91577 0.87048 0.21655 0.22976 0.14304 1.17445 0.81393 0.77565 0.28369 0.76899 0.83038 0.93109 -0.00254 0.10380 -0.15728 1.17438 0.81399 0.73256 0.68015 0.90922 0.84476 0.82899 0.12561 0.24447 0.03503 1.17432 0.81413 0.74871 0.52218 0.91322 0.83205 0.89136 0.06364 0.25524 0.12377 1.17443 0.81406 0.75751 0.52805 0.89564 0.79251 0.91256 0.06213 0.21723 0.07720 1.17442 0.81412 0.75497 0.53697 0.89172 0.78849 0.92089 0.03109 0.18242 0.12991 1.17439 0.81419 0.75311 0.52306 0.91791 0.80446 0.89050 0.15968 0.20166 0.00583 1.17429 0.81435 0.72208 0.82648 0.85397 0.88338 0.94916 0.19374 0.20652 0.22742 0.51456 0.27352 0.51288 0.25537 0.51690 0.27147 0.51814 0.27323 0.50589 0.25337 0.50793 0.25316 0.51287 0.25367 0.50939 0.28916 0.50964 0.27767 0.51251 0.25586 0.50974 0.25681 0.50977 0.29197 0.51021 0.28039 0.47529 0.16387 0.51549 0.23305 0.51348 0.23076 0.51561 0.25653 0.51519 0.25340 0.50690 0.24146 0.50708 0.21008 0.50781 0.22686 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.184311 -0.318554 -0.452762 -0.314505 -0.415302 -0.121590 -0.058414 -0.312699 -0.680523 -0.698590 0.477834 -0.389167 -0.338616 -0.231307 -0.225017 -0.244781 -0.851376 0.211918 0.231742 0.211626 0.208628 0.240737 0.238906 0.233461 0.201457 0.212690 0.231631 0.233456 0.198256 0.209395 0.360844 0.251467 0.255768 0.227861 0.231412 0.251638 0.282838 0.265328 0.00000 6.13787602e-01 6.37401426e-01 1.22771270e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5601 1.6201 3.1205 3.8466 -100.1694 -113.0840 -113.9095 -0.5339 -3.1083 -9.7526 8.8849 -4.0297 -4.8551 -0.5339 -3.1083 -9.7526 9.1396 -15.1412 65.3183 11.8181 -3.6989 47.0487 0.3162 -1.0067 30.6310 -5.8819 -5459.0177 -1074.9027 -1623.6418 -12.8223 -356.6323 144.5263 11.1062 -412.8458 38.9479 -1127.6450 -1245.8981 -467.9633 16.6868 -70.6649 78.2016 0 -1110.1957444 7.223E-9 3.099E-5 6.6056825,-2.9960006,-3.6096818,-0.3969369,-2.3109353,-7.2508142 C01 [X(C13H21N1O2S1)] 0.6137876 0.6374014 1.2277127 @ -0.000031020 -0.000011097 -0.000082566 -0.000062144 -0.000069214 0.000005217 -0.000021761 0.000011685 -0.000034601 -0.000014141 0.000044093 0.000064996 -0.000016155 -0.000017599 -0.000102066 0.000040711 0.000031898 0.000059048 0.000031672 -0.000017414 0.000040789 -0.000003970 0.000097147 -0.000115267 0.000000266 0.000013256 -0.000011046 -0.000026303 0.000004678 -0.000024810 0.000091535 -0.000036236 0.000050245 -0.000015345 -0.000001116 0.000076133 0.000024520 0.000002080 -0.000027208 0.000016488 -0.000000476 -0.000044551 -0.000015634 -0.000006747 -0.000017521 -0.000000813 -0.000008835 0.000014824 0.000085072 0.000025290 0.000027214 -0.000003362 0.000011636 0.000043291 0.000013755 0.000024652 -0.000007955 -0.000009320 0.000001949 0.000012137 -0.000009636 0.000008706 -0.000013879 -0.000008645 -0.000030493 -0.000007130 -0.000009207 -0.000018165 0.000014049 0.000007540 -0.000017200 -0.000001215 0.000006450 0.000009858 0.000011221 -0.000003678 0.000004049 0.000006415 -0.000014216 -0.000005857 0.000009226 0.000004256 -0.000009918 0.000005847 -0.000001062 -0.000006638 0.000010594 0.000002190 -0.000002855 0.000001068 0.000005461 -0.000014305 0.000005868 -0.000008461 0.000007578 0.000008887 -0.000000677 -0.000005129 0.000003610 0.000000649 -0.000003681 -0.000001082 -0.000004079 -0.000016771 0.000000144 -0.000024751 0.000013722 0.000003721 -0.000011267 -0.000012016 0.000016732 -0.000014918 -0.000000513 -0.000000381 234.2095999999999 AuxInfo=1/0/N:9,10,17,15,16,13,14,5,8,7,6,11,12,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,12.3,13.3/rA:38SOONCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s2s6;s7;s7;s2;s1s11;s11;s12;s13;s14s15;s1;s5;s5;s6;s7;s4;s8;s8;s9;s9;s9;s10;s10;s10;s3;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000038353 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H21NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.2095999999999 0 1 AuxInfo=1/0/N:9,10,17,15,16,13,14,5,8,7,6,11,12,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,12.3,13.3/rA:38SOONCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s2s6;s7;s7;s2;s1s11;s11;s12;s13;s14s15;s1;s5;s5;s6;s7;s4;s8;s8;s9;s9;s9;s10;s10;s10;s3;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29295.inp" -scrdir="/scratch/" chk=000038353-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 000038353 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000427 0.000070 0.099798 0.025934 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.214330e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1345.2712711837 220 504 220 69 69 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.2095999999999 AuxInfo=1/0/N:9,10,17,15,16,13,14,5,8,7,6,11,12,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,12.3,13.3/rA:38SOONCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s2s6;s7;s7;s2;s1s11;s11;s12;s13;s14s15;s1;s5;s5;s6;s7;s4;s8;s8;s9;s9;s9;s10;s10;s10;s3;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.021503 0.000000 4.367107 2.736356 0.000000 6.270561 3.784751 3.775384 0.000000 5.174424 3.009411 2.486564 1.479166 0.000000 4.868843 2.389729 1.466052 2.487928 1.549598 0.000000 6.778880 4.643435 4.999633 1.488847 2.528010 3.834698 0.000000 4.446415 1.482431 2.470221 3.049698 2.562149 1.535935 4.234587 0.000000 7.415786 5.680416 5.521318 2.551730 3.125462 4.628714 1.553836 5.381699 0.000000 8.002858 5.646682 6.217489 2.464299 3.839101 4.893458 1.542114 5.049923 2.553373 0.000000 2.852811 1.399171 3.948234 4.987411 4.375632 3.704593 5.721747 2.483762 6.861739 6.557732 0.000000 1.839838 2.399933 4.621932 6.053160 5.260254 4.719826 6.644509 3.747907 7.623796 7.604798 1.424585 0.000000 4.168373 2.478694 4.896399 5.481214 5.185147 4.408225 6.230879 2.924332 7.553958 6.771430 1.416140 2.462741 0.000000 2.815601 3.696090 5.951486 7.308467 6.619725 6.032639 7.843020 4.914222 8.890681 8.678650 2.446297 1.411952 2.825546 0.000000 4.672286 3.751583 6.166768 6.850451 6.564247 5.796679 7.503765 4.327759 8.835978 7.970040 2.447393 2.834798 1.412985 2.442337 0.000000 4.144108 4.229907 6.620223 7.662057 7.186875 6.492720 8.231594 5.155968 9.444398 8.852001 2.832350 2.458769 2.452278 1.415140 1.412054 0.000000 1.892799 3.186534 4.621611 5.430070 4.493784 4.772969 5.561790 4.540416 6.050469 6.818678 3.427476 2.874848 4.722466 3.925519 5.420351 5.101315 0.000000 4.388733 2.628899 2.824091 2.105791 1.107136 2.177927 2.632728 2.748782 3.216926 4.055651 3.913594 4.601113 4.886245 5.959682 6.184844 6.646077 3.468103 0.000000 5.645328 3.876670 2.593181 2.191082 1.112672 2.159727 3.029342 3.489848 3.078050 4.398014 5.270743 6.020090 6.179330 7.416810 7.548562 8.093221 4.953495 1.785796 0.000000 5.909965 3.348351 2.055278 2.689005 2.177583 1.106544 4.165276 2.156578 4.927926 5.010686 4.553785 5.665096 5.033180 6.917348 6.416403 7.245619 5.879443 3.085454 2.552220 0.000000 6.064556 4.188351 5.049583 2.090081 2.724409 3.977222 1.109494 4.112743 2.172939 2.164650 5.128507 5.922634 5.697539 7.065401 6.884992 7.499143 4.717790 2.374358 3.384534 4.554218 0.000000 7.123647 4.546830 4.086897 1.031142 2.093193 2.823094 2.090129 3.569175 2.841710 2.657118 5.762781 6.894201 6.161048 8.148337 7.547037 8.442180 6.386080 2.977147 2.463797 2.607540 2.964484 0.000000 5.142398 2.139908 3.420121 2.633440 2.713957 2.176896 3.679343 1.105995 5.026644 4.230218 2.914023 4.267348 3.015945 5.324427 4.398868 5.388186 4.952986 2.917226 3.772651 2.579783 3.576721 3.173733 0.000000 4.821215 2.119125 2.779996 3.985144 3.521427 2.191577 5.252345 1.106576 6.406079 5.948143 2.679964 3.942702 2.807445 4.941575 4.103306 5.014637 5.284971 3.804884 4.331671 2.447906 5.188370 4.329420 1.827169 0.000000 8.259486 6.353687 5.838597 2.860756 3.551229 4.936201 2.201512 5.839877 1.107517 2.802280 7.594721 8.446462 8.226040 9.739623 9.554879 10.248267 7.009033 3.933130 3.320984 4.999523 3.099692 2.738706 5.484845 6.779279 0.000000 7.940285 6.413265 6.504688 3.500172 4.109181 5.626334 2.207067 6.250214 1.106231 2.820887 7.495185 8.170887 8.172127 9.374616 9.380727 9.934247 6.399615 4.005553 4.104750 5.987882 2.511526 3.845501 5.822427 7.306296 1.790062 0.000000 6.802271 5.391269 4.982529 2.810422 2.817148 4.351975 2.210146 5.263275 1.105266 3.521176 6.629475 7.250096 7.500099 8.568848 8.783919 9.267085 5.450785 2.776159 2.514255 4.778617 2.539452 3.204774 5.129984 6.293279 1.791114 1.787583 0.000000 7.840564 5.322623 6.242311 2.687113 4.062855 4.836662 2.187550 4.672889 3.514878 1.103735 6.066502 7.196982 6.075934 8.166328 7.211952 8.184437 6.802567 4.253519 4.829804 4.949397 2.497880 2.951582 3.705630 5.481290 3.825009 3.821730 4.369708 0.000000 8.779204 6.291118 6.481932 2.755292 4.182002 5.155119 2.194194 5.489858 2.829973 1.108101 7.282735 8.400822 7.461287 9.513655 8.707010 9.661107 7.683126 4.641053 4.576781 5.042935 3.094886 2.511101 4.709187 6.295353 2.625854 3.211335 3.837410 1.791258 0.000000 8.539837 6.413001 7.129545 3.434627 4.693536 5.861187 2.195304 5.981706 2.788056 1.104767 7.248627 8.193168 7.475819 9.213463 8.592906 9.404843 7.182864 4.737320 5.188557 6.059710 2.525098 3.693024 5.156437 6.919478 3.121045 2.602359 3.813903 1.795746 1.786074 0.000000 3.378581 2.214853 0.995819 4.160763 2.816710 2.002083 5.224500 2.517403 5.785157 6.501309 3.317211 3.772893 4.448172 5.117136 5.631170 5.914681 3.769723 2.759982 3.058235 2.859949 5.060174 4.669429 3.522373 2.885094 6.265404 6.675805 5.185922 6.481513 6.915556 7.337038 0.000000 5.034767 2.746520 4.888822 5.029326 4.964581 4.147373 5.857818 2.613395 7.268681 6.220852 2.182696 3.455593 1.094176 3.919688 2.176703 3.441668 5.409467 4.865618 6.000224 4.578161 5.474217 5.590771 2.437272 2.409917 7.837833 7.929589 7.341570 5.444237 6.815236 6.992622 4.653859 0.000000 2.911321 4.559841 6.634564 8.162094 7.384151 6.865732 8.627826 5.866077 9.573385 9.533466 3.432483 2.161390 3.920437 1.094967 3.439756 2.185816 4.112977 6.646470 8.101880 7.794048 7.799540 9.030846 6.327246 5.921694 10.462795 10.006852 9.173678 9.077919 10.399373 10.013259 5.730292 5.014579 0.000000 5.767686 4.643541 6.980961 7.424562 7.299582 6.498288 8.075521 4.979921 9.485996 8.361507 3.436609 3.930385 2.171200 3.438298 1.095606 2.179499 6.467364 7.006988 8.320251 6.994221 7.509149 8.050516 4.903101 4.648116 10.158426 10.019819 9.532615 7.503214 9.056470 8.978796 6.537437 2.496350 4.351270 0.000000 4.993189 5.324342 7.682912 8.723764 8.277545 7.579342 9.253042 6.227676 10.478030 9.816566 3.927037 3.447129 3.446093 2.179184 2.182247 1.094699 5.984523 7.721422 9.185566 8.311680 8.492747 9.502975 6.425979 6.033262 11.298097 10.928770 10.314398 9.110381 10.642382 10.328386 6.966456 4.348022 2.518949 2.518924 0.000000 2.439075 4.022415 4.897732 5.859797 4.812186 5.234657 5.918520 5.283475 6.131939 7.280569 4.426387 3.829457 5.767394 4.849937 6.482067 6.103285 1.101509 3.799614 5.038127 6.322069 5.137925 6.772640 5.757571 6.048091 7.071471 6.437132 5.382221 7.414152 8.099786 7.595366 4.077534 6.429230 4.888294 7.541449 6.952529 0.000000 2.481744 2.501091 3.946569 4.334459 3.460023 3.860222 4.501574 3.690041 5.078368 5.769797 3.087867 3.026044 4.342490 4.257522 5.272414 5.246209 1.099066 2.416841 4.014115 4.956585 3.701155 5.299075 4.015411 4.562829 6.016007 5.506212 4.548574 5.766472 6.608448 6.197813 3.230603 4.840681 4.692196 6.266996 6.225642 1.807958 0.000000 2.490698 3.791037 5.600729 5.977765 5.246497 5.590353 5.922000 5.159198 6.482563 7.035179 3.735187 3.071257 4.846097 3.812724 5.341406 4.913636 1.100120 4.183660 5.803083 6.687029 4.951352 6.981004 5.403507 5.902451 7.508508 6.683717 5.997512 6.949123 7.990745 7.274696 4.763668 5.587555 3.906672 6.340367 5.688612 1.806005 1.811819 0.000000 C13H21NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.2095999999999 AuxInfo=1/0/N:9,10,17,15,16,13,14,5,8,7,6,11,12,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,12.3,13.3/rA:38SOONCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s2s6;s7;s7;s2;s1s11;s11;s12;s13;s14s15;s1;s5;s5;s6;s7;s4;s8;s8;s9;s9;s9;s10;s10;s10;s3;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5934853 0.2047686 0.1905767 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= 11026 NPrTT= 54375 LenC2= 9792 LenP2D= 30600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.61D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1109.84932842915 -1109.93373735162 -0.084408922479 -1110.16633206140 -0.232594709773 -1110.17184196177 -0.005509900373 -1110.19393572695 -0.022093765183 -1110.19547513125 -0.001539404293 -1110.19551946229 -0.000044331048 -1110.19552990849 -0.000010446196 -1110.19572252793 -0.000192619444 -1110.19572232712 0.000000200819 -1110.19572284483 -0.000000517718 -1110.19572299481 -0.000000149977 -1110.19572300700 -0.000000012185 -1110.19572300750 -0.000000000508 -1110.19572300757 -0.000000000065 -1110.19572300757 -0.000000000004 -1110.19572300761 -0.000000000043 -1110.19572301 17 1.105487219878e+03 -5.295792849285e+03 1.734838635216e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908175. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 2.91D+02 7.51D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 7.03D+01 1.39D+00. 114 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 3.37D-01 6.56D-02. 114 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 8.12D-05 7.70D-04. 62 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 1.40D-08 1.22D-05. 4 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 1.41D-12 1.18D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 6.15D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 524 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.842 -13.807 183.608 9.286 6.119 130.709 324.864 -20.152 337.822 30.128 12.290 212.264 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2683.200S Sat May 6 06:26:15 2017 -88.08073 -18.80003 -18.74745 -13.98247 -9.97428 -9.95371 -9.95229 -9.93531 -9.93183 -9.91775 -9.91460 -9.91327 -9.91324 -9.91318 -9.90755 -9.88511 -9.88386 -7.68134 -5.70495 -5.70003 -5.68986 -0.97717 -0.91722 -0.82439 -0.78517 -0.72306 -0.71221 -0.68838 -0.67254 -0.65697 -0.62012 -0.61062 -0.58653 -0.56037 -0.53479 -0.52726 -0.52419 -0.48232 -0.45000 -0.43616 -0.43149 -0.42405 -0.41757 -0.41159 -0.39556 -0.38695 -0.38545 -0.38035 -0.37527 -0.36818 -0.36179 -0.35341 -0.34095 -0.33497 -0.32595 -0.32377 -0.32117 -0.31647 -0.30091 -0.29953 -0.29359 -0.28256 -0.27606 -0.26767 -0.23390 -0.21399 -0.20465 -0.18814 -0.17234 -0.04908 -0.03538 0.01323 0.02063 0.04320 0.06050 0.08518 0.09015 0.09423 0.09899 0.10158 0.10742 0.11292 0.11821 0.13055 0.13247 0.13443 0.14043 0.14527 0.14728 0.15223 0.15495 0.15920 0.16942 0.17402 0.18151 0.18404 0.18730 0.19089 0.19750 0.20335 0.21191 0.21308 0.22211 0.23027 0.24021 0.24175 0.24962 0.25875 0.26308 0.27258 0.27987 0.28225 0.28537 0.29561 0.29967 0.31536 0.31916 0.33119 0.33376 0.34495 0.35189 0.35623 0.36285 0.36498 0.37269 0.38025 0.38730 0.39557 0.39634 0.40774 0.41667 0.42279 0.42633 0.43468 0.44814 0.45230 0.45944 0.46631 0.46887 0.48484 0.50126 0.51121 0.53353 0.53883 0.57782 0.59508 0.60783 0.60942 0.63114 0.64447 0.65095 0.66933 0.68683 0.72140 0.73223 0.73945 0.77854 0.81283 0.81626 0.83738 0.85648 0.88364 0.90177 0.91213 0.92354 0.93620 0.95239 0.96038 0.96596 0.97552 0.99488 1.00114 1.01224 1.02804 1.03115 1.05121 1.05372 1.06182 1.08440 1.09758 1.10512 1.11723 1.11967 1.13622 1.14004 1.14883 1.15471 1.21983 1.22683 1.23808 1.27711 1.30147 1.34759 1.36688 1.39644 1.46761 1.52724 1.72803 1.80693 5.14833 5.18074 5.21412 7.45378 22.27879 22.47690 22.51421 22.52945 22.55794 22.56852 22.60074 22.63016 22.64117 22.64493 22.65029 22.67960 22.77302 31.50878 41.52585 41.56537 191.70112 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.184439 -0.318595 -0.452750 -0.314448 -0.415401 -0.121602 -0.058453 -0.312760 -0.680540 -0.698536 0.478132 -0.389326 -0.338743 -0.231397 -0.224971 -0.244778 -0.851482 0.211969 0.231768 0.211611 0.208622 0.240745 0.238917 0.233480 0.201448 0.212690 0.231639 0.233438 0.198239 0.209389 0.360891 0.251481 0.255790 0.227844 0.231413 0.251645 0.282839 0.265351 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 S O O N C C C C C C C C C C C C C 0.184439 -0.318595 -0.091860 -0.073703 0.028337 0.090009 0.150169 0.159638 -0.034762 -0.057471 0.478132 -0.389326 -0.087262 0.024393 0.002873 -0.013365 -0.051646 0.00000 7.61894311e-01 9.72149242e-01 -8.74294377e-01 2.04842331e+02 -1.38066562e+01 1.83608299e+02 9.28570781e+00 6.11926652e+00 1.30708577e+02 -12.6870 -2.2366 -0.0016 -0.0016 -0.0010 7.9581 15.4203 20.8610 38.2299 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.5392 20.0064 38.1878 51.8021 75.7043 80.8760 104.5518 114.0867 136.8348 148.5271 178.0042 195.9412 203.2900 219.7777 236.2146 256.3695 259.3314 289.3527 309.7525 380.0114 385.0572 421.9828 451.1637 456.6265 459.8792 492.3470 509.9455 538.1094 554.8677 627.3796 642.0808 667.4282 683.7447 726.0852 757.6684 802.8099 825.0792 848.1318 852.6986 912.0499 917.3894 921.6753 938.0007 940.9439 952.8128 968.0855 977.0377 991.6750 997.7543 1025.7324 1045.9242 1069.0253 1098.5591 1101.9351 1126.3092 1130.4858 1151.6443 1170.7293 1175.4185 1216.2090 1227.7503 1233.1517 1250.4545 1263.0800 1310.9092 1321.3787 1329.1399 1337.0276 1344.6748 1362.4127 1373.5939 1377.1125 1378.7777 1388.9388 1424.4160 1442.1966 1445.7458 1448.6194 1463.0993 1464.0537 1467.9038 1470.5528 1478.3731 1481.6325 1485.1762 1579.4375 1590.7863 2932.2341 2967.5609 2972.5149 2977.9387 2987.4016 3013.2548 3018.7146 3036.9350 3061.0930 3064.6758 3070.9277 3072.6446 3093.3821 3133.2056 3135.6430 3143.7495 3145.8445 3159.1362 3171.4934 3413.8610 3490.5425 4.6944 4.5889 2.9371 4.2470 3.4317 4.5467 3.6495 3.5164 3.4426 1.0523 2.8955 3.9407 1.0733 3.1833 3.7142 1.4242 2.2856 4.5715 3.1790 4.5077 3.2537 2.3933 3.2003 2.9306 3.3231 2.9618 1.1158 3.8881 4.1821 4.3033 6.8995 1.7438 4.5191 3.3026 1.3346 4.4584 2.4199 2.6771 1.4638 1.4315 1.6294 2.1851 1.5301 1.4046 3.3884 1.1839 1.3162 1.2921 1.9132 5.3294 2.2572 1.9134 1.7748 3.3628 1.6253 2.0862 1.5426 1.0714 2.0531 1.8400 1.7831 1.6209 1.3557 1.4939 1.3763 1.2775 1.1379 1.3236 1.3365 1.3929 1.5954 2.6969 1.3682 1.2236 2.1610 1.0628 1.1652 1.3995 1.0522 1.0568 1.2111 1.3659 1.0794 1.0815 1.0524 6.6939 6.3812 1.0666 1.0357 1.0504 1.0708 1.0553 1.0276 1.0871 1.0913 1.0987 1.1093 1.0974 1.0996 1.1001 1.0853 1.1044 1.1056 1.0899 1.0940 1.1005 1.0736 1.0655 0.0005 0.0011 0.0025 0.0067 0.0116 0.0175 0.0235 0.0270 0.0380 0.0137 0.0541 0.0891 0.0261 0.0906 0.1221 0.0552 0.0906 0.2255 0.1797 0.3835 0.2842 0.2511 0.3838 0.3600 0.4141 0.4230 0.1710 0.6633 0.7586 0.9980 1.6759 0.4577 1.2448 1.0258 0.4514 1.6930 0.9706 1.1346 0.6271 0.7016 0.8080 1.0936 0.7932 0.7327 1.8124 0.6537 0.7403 0.7487 1.1222 3.3037 1.4548 1.2884 1.2620 2.4058 1.2148 1.5709 1.2054 0.8652 1.6713 1.6035 1.5836 1.4522 1.2490 1.4042 1.3935 1.3142 1.1844 1.3941 1.4238 1.5233 1.7736 3.0134 1.5324 1.3907 2.5834 1.3024 1.4350 1.7303 1.3270 1.3346 1.5376 1.7403 1.3899 1.3989 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