Gaussian 09 GINC-KIMIK2021 CBGUSER 000065214 EM64L-G09RevD.01 29-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 395.17189999999977 1 1 AuxInfo=1/0/N:23,26,17,20,21,22,15,16,18,19,24,25,9,10,11,12,13,14,8,1,2,5,6,7,4,3/E:(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:37ClClSOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s3;s3;;s8;s8;s8;s4s9;s4s10;s3s11;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1s18s21;s2s19s22;s20s23;s15;s16;s17;s18;s19;s20;s21;s22;s23;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14812.inp" -scrdir="/scratch/" chk=000065214.chk nprocshared=4 mem=7GB #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 000065214 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 35 35 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 R39 R40 1 2 3 3 3 3 4 4 5 8 8 8 9 9 10 10 11 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 26 24 25 5 6 7 14 12 13 37 9 10 11 12 15 13 16 14 17 18 19 20 21 27 22 28 23 29 24 30 25 31 26 32 24 33 25 34 26 35 36 1.7277 1.7199 1.6333 1.4537 1.4528 1.7525 1.2968 1.401 0.9861 1.355 1.4872 1.4667 1.5066 1.4573 1.399 1.4044 1.3902 1.3907 1.4931 1.3979 1.395 1.3397 1.0846 1.3977 1.0871 1.3949 1.0873 1.3382 1.0845 1.3913 1.0872 1.395 1.0857 1.4404 1.0855 1.3911 1.0871 1.3947 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 12 3 9 9 10 8 8 12 8 8 13 8 8 14 4 4 9 4 4 10 3 3 11 9 9 21 10 10 22 11 11 23 12 12 24 13 13 25 14 14 26 15 15 24 16 16 25 17 17 26 1 1 18 2 2 19 20 20 23 3 3 3 3 3 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 6 7 14 7 14 14 13 37 10 11 11 12 15 15 13 16 16 14 17 17 9 18 18 10 19 19 11 20 20 21 27 27 22 28 28 23 29 29 24 30 30 25 31 31 26 32 32 24 33 33 25 34 34 26 35 35 18 21 21 19 22 22 23 36 36 107.1414 108.2664 105.0046 120.925 107.7466 106.7 117.8474 115.4244 118.8239 118.2125 122.9635 116.3872 125.9045 117.7083 119.5467 122.2363 118.217 121.5265 117.8337 120.6398 125.7047 118.0055 116.2898 121.69 117.398 120.912 122.1178 118.2028 119.6794 121.7984 120.1613 118.0403 120.8649 121.336 117.7992 119.6733 121.3073 119.0194 120.8871 116.4649 122.648 120.2063 119.0332 120.7605 120.0027 122.0272 117.9699 121.2351 119.7402 119.0247 120.1375 119.0631 120.7994 120.0077 120.0024 119.9899 120.197 117.7217 122.0814 120.1294 120.2082 119.6624 119.9971 120.0265 119.9764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 6 7 14 5 5 6 6 7 7 13 13 12 12 10 10 11 11 9 9 11 11 9 9 10 10 8 8 15 15 8 8 12 12 8 8 16 16 8 8 13 13 8 8 17 17 8 8 14 14 4 4 9 9 4 4 10 10 3 3 11 11 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32 15 15 33 33 16 16 34 34 17 17 35 35 3 3 3 3 3 3 3 3 3 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 5 5 5 14 14 14 14 14 14 12 12 13 13 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 25 25 25 25 26 26 26 26 37 37 37 11 20 11 20 11 20 9 18 10 19 12 15 12 15 13 16 13 16 14 17 14 17 4 18 4 18 21 27 21 27 4 19 4 19 22 28 22 28 3 20 3 20 23 29 23 29 24 30 24 30 25 31 25 31 26 32 26 32 24 33 24 33 25 34 25 34 26 35 26 35 1 21 1 21 2 22 2 22 23 36 23 36 1 18 1 18 2 19 2 19 20 36 20 36 -52.9421 175.1337 61.4454 69.9928 -110.0047 -176.0433 3.9592 -44.7915 135.211 -0.0334 -179.9994 0.0332 -179.9753 -0.0056 -179.9883 179.9345 -0.0482 0.007 -179.9878 -179.9301 0.0752 -89.9436 90.058 89.9938 -90.0046 0.0203 179.9867 -179.9955 -0.0291 -179.9932 -0.0124 0.0243 -179.9949 -0.0206 179.9883 179.9744 -0.0167 -179.9688 0.0088 0.0364 -179.9859 0.0002 179.9977 179.9986 -0.0039 179.9986 0.056 0.0001 -179.9425 179.9856 -0.02 0.0165 -179.9892 179.9821 0.0114 -0.0264 -179.9971 -179.9928 0.1638 0.0096 -179.8338 -0.0051 -179.9865 -179.9862 0.0323 -0.0131 179.9705 -179.9915 -0.0079 -0.0019 -179.9978 179.942 -0.0538 179.9976 0.0027 0.0036 -179.9913 -179.9744 0.0502 -0.0042 -179.9797 -0.0114 -179.9609 179.8382 -0.1113 179.9957 -0.0094 -0.0228 179.9722 179.994 -0.0306 0.0107 179.9861 0.0076 179.9571 -179.9966 -0.047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 222 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 37 37 37 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= 18145 NPrTT= 91527 LenC2= 15238 LenP2D= 47282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.73D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00247 0.00730 0.01171 0.01288 0.01370 0.01530 0.01591 0.01764 0.01816 0.01843 0.01910 0.02015 0.02031 0.02069 0.02085 0.02111 0.02122 0.02144 0.02156 0.02159 0.02163 0.02167 0.02181 0.02186 0.02204 0.02206 0.02215 0.02275 0.02318 0.02424 0.02590 0.05012 0.09979 0.11162 0.12396 0.15030 0.15637 0.15862 0.15994 0.15997 0.16000 0.16000 0.16003 0.16019 0.16025 0.16037 0.17266 0.19568 0.21709 0.22010 0.22367 0.22494 0.22726 0.22787 0.23636 0.24383 0.24629 0.24806 0.24919 0.24957 0.25002 0.25024 0.25209 0.25886 0.27581 0.30327 0.31325 0.32727 0.33204 0.33605 0.35036 0.35124 0.35136 0.35156 0.35176 0.35265 0.35273 0.35311 0.35339 0.35457 0.35475 0.36262 0.36824 0.38521 0.40079 0.41792 0.42468 0.43180 0.44157 0.44877 0.45214 0.45999 0.46271 0.46466 0.46740 0.46939 0.47305 0.50166 0.52075 0.53733 0.54865 0.56836 0.61967 0.79307 0.94442 RFO step: Lambda=-5.50207457D-08. 1 2 0.00043101 0.00000011 0.00000006 0.00000002 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 R39 R40 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.38224 3.38097 3.49618 3.04425 3.06891 3.55270 2.62756 2.62697 1.89358 2.70503 2.70489 2.83609 2.72319 2.71528 2.72087 2.71400 2.66986 2.68678 2.65350 2.65489 2.65066 2.63242 2.06488 2.63236 2.06613 2.67038 2.06940 2.65271 2.06424 2.65170 2.06429 2.67086 2.06895 2.69855 2.06535 2.70008 2.06562 2.67055 2.06793 2.06694 1.91000 1.90189 1.66159 2.11845 1.93925 1.87746 2.10094 1.89671 2.08047 2.10186 2.09481 2.08030 2.15850 2.04429 2.08182 2.15713 2.04357 2.17904 2.07333 2.03081 2.11098 2.02791 2.14429 2.11051 2.02836 2.14430 2.07671 2.03683 2.16899 2.11082 2.08538 2.08696 2.11285 2.08182 2.08847 2.10875 2.08059 2.09381 2.05036 2.09820 2.13462 2.05118 2.09777 2.13422 2.06090 2.10138 2.12067 2.08482 2.10885 2.08950 2.08347 2.11142 2.08826 2.10791 2.08172 2.09354 2.07840 2.07301 2.13177 2.07982 2.07238 2.13098 2.08897 2.09067 2.10355 0.86768 -1.48574 2.86713 1.66331 -1.51531 -2.64487 0.45970 -0.28781 2.81675 0.01638 -3.12235 -0.01096 3.13639 -0.05069 3.10584 -3.07439 0.08214 0.05594 -3.12609 3.08012 -0.10190 -1.46459 1.67268 1.79587 -1.35005 0.01479 -3.12986 -3.14077 -0.00224 3.13229 -0.00113 0.00535 -3.12807 -0.02556 3.10988 -3.12933 0.00611 -3.10827 0.02310 -0.00629 3.12508 -0.04526 3.13637 3.10057 -0.00099 -3.12898 0.00372 0.00865 3.14135 3.13760 -0.00485 -0.00106 3.13967 3.13379 -0.00186 -0.00192 -3.13757 -3.10704 0.01144 -0.00465 3.11383 -0.00511 -3.14098 3.12831 -0.00757 0.00244 3.13515 -3.12889 0.00383 -0.01076 3.13736 3.13979 0.00473 -3.13936 0.00144 0.00311 -3.13927 -3.14019 -0.00230 -0.00468 3.13322 0.00268 3.14106 -3.11553 0.02286 -3.14077 0.00161 -0.00482 3.13756 3.13997 0.00206 0.00713 -3.13078 0.00483 -3.13353 3.13984 0.00148 0.00000 0.00002 -0.00001 0.00002 0.00009 -0.00006 0.00000 0.00003 0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 -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 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00002 -0.00004 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00016 0.00031 0.00012 -0.00006 -0.00020 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00006 -0.00002 0.00007 0.00003 0.00002 -0.00006 0.00019 -0.00020 0.00001 0.00008 -0.00001 -0.00007 -0.00003 -0.00003 0.00005 -0.00008 0.00011 -0.00003 -0.00004 0.00003 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00004 0.00005 -0.00001 0.00002 -0.00006 0.00003 0.00002 0.00002 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00055 -0.00060 -0.00047 -0.00052 -0.00040 -0.00037 -0.00025 -0.00043 -0.00030 -0.00016 -0.00017 0.00033 0.00001 0.00006 0.00042 0.00019 0.00055 0.00010 0.00003 -0.00003 -0.00010 -0.00056 -0.00018 -0.00044 -0.00005 -0.00003 -0.00002 -0.00037 -0.00036 -0.00020 -0.00007 0.00015 0.00028 -0.00030 0.00004 -0.00023 0.00011 0.00002 0.00006 -0.00004 0.00000 0.00054 0.00041 0.00016 0.00003 -0.00035 -0.00039 0.00001 -0.00004 0.00038 0.00034 0.00037 0.00032 0.00023 0.00024 -0.00010 -0.00009 -0.00009 -0.00012 0.00003 0.00001 0.00002 0.00002 -0.00011 -0.00011 -0.00003 0.00000 -0.00007 -0.00004 -0.00011 -0.00005 -0.00006 -0.00001 -0.00005 -0.00018 0.00000 -0.00013 0.00007 0.00002 0.00006 0.00001 -0.00013 -0.00012 -0.00010 -0.00009 -0.00014 -0.00001 -0.00014 -0.00001 -0.00001 0.00004 -0.00004 0.00001 0.00017 0.00016 0.00011 0.00010 3.38221 3.38101 3.49611 3.04427 3.06901 3.55248 2.62753 2.62706 1.89360 2.70508 2.70492 2.83611 2.72323 2.71529 2.72088 2.71403 2.66986 2.68676 2.65361 2.65487 2.65066 2.63240 2.06487 2.63234 2.06613 2.67037 2.06939 2.65272 2.06422 2.65171 2.06427 2.67082 2.06896 2.69853 2.06534 2.70005 2.06561 2.67053 2.06792 2.06693 1.91002 1.90173 1.66190 2.11857 1.93919 1.87726 2.10091 1.89670 2.08047 2.10185 2.09480 2.08024 2.15849 2.04436 2.08185 2.15715 2.04351 2.17924 2.07312 2.03082 2.11106 2.02790 2.14422 2.11048 2.02833 2.14436 2.07663 2.03694 2.16896 2.11078 2.08541 2.08696 2.11288 2.08180 2.08847 2.10875 2.08061 2.09379 2.05035 2.09822 2.13462 2.05114 2.09782 2.13421 2.06092 2.10132 2.12070 2.08484 2.10887 2.08946 2.08346 2.11146 2.08823 2.10791 2.08173 2.09353 2.07838 2.07300 2.13180 2.07981 2.07237 2.13100 2.08897 2.09067 2.10354 0.86714 -1.48633 2.86665 1.66278 -1.51572 -2.64524 0.45944 -0.28824 2.81645 0.01621 -3.12252 -0.01063 3.13641 -0.05062 3.10627 -3.07420 0.08269 0.05604 -3.12606 3.08010 -0.10200 -1.46515 1.67250 1.79543 -1.35010 0.01476 -3.12989 -3.14114 -0.00260 3.13209 -0.00120 0.00551 -3.12779 -0.02586 3.10992 -3.12956 0.00622 -3.10824 0.02316 -0.00633 3.12508 -0.04471 3.13678 3.10073 -0.00096 -3.12933 0.00333 0.00866 3.14131 3.13798 -0.00451 -0.00069 3.14000 3.13402 -0.00162 -0.00202 -3.13766 -3.10713 0.01132 -0.00461 3.11384 -0.00508 -3.14096 3.12820 -0.00768 0.00241 3.13516 -3.12896 0.00379 -0.01087 3.13731 3.13973 0.00472 -3.13941 0.00126 0.00311 -3.13940 -3.14012 -0.00228 -0.00462 3.13323 0.00255 3.14094 -3.11563 0.02276 -3.14091 0.00160 -0.00497 3.13754 3.13996 0.00210 0.00709 -3.13077 0.00500 -3.13337 3.13996 0.00159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000012 0.002169 0.000431 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.460306e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 3 4 4 5 8 8 8 9 9 10 10 11 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 26 24 25 5 6 7 14 12 13 37 9 10 11 12 15 13 16 14 17 18 19 20 21 27 22 28 23 29 24 30 25 31 26 32 24 33 25 34 26 35 36 1.7898 1.7891 1.8501 1.6109 1.624 1.88 1.3904 1.3901 1.002 1.4314 1.4314 1.5008 1.4411 1.4369 1.4398 1.4362 1.4128 1.4218 1.4042 1.4049 1.4027 1.393 1.0927 1.393 1.0933 1.4131 1.0951 1.4038 1.0923 1.4032 1.0924 1.4134 1.0948 1.428 1.0929 1.4288 1.0931 1.4132 1.0943 1.0938 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 7 12 3 9 9 10 8 8 12 8 8 13 8 8 14 4 4 9 4 4 10 3 3 11 9 9 21 10 10 22 11 11 23 12 12 24 13 13 25 14 14 26 15 15 24 16 16 25 17 17 26 1 1 18 2 2 19 20 20 23 3 3 3 3 3 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 6 7 14 7 14 14 13 37 10 11 11 12 15 15 13 16 16 14 17 17 9 18 18 10 19 19 11 20 20 21 27 27 22 28 28 23 29 29 24 30 30 25 31 31 26 32 32 24 33 33 25 34 34 26 35 35 18 21 21 19 22 22 23 36 36 109.4348 108.9701 95.2019 121.3782 111.1109 107.5706 120.375 108.6736 119.2022 120.4279 120.0235 119.1924 123.6732 117.1292 119.2795 123.5943 117.088 124.8501 118.7929 116.3566 120.9501 116.1906 122.859 120.9232 116.2164 122.8596 118.9869 116.7019 124.274 120.9411 119.4835 119.5737 121.0576 119.2795 119.6603 120.8225 119.2092 119.9663 117.4772 120.2181 122.3047 117.5239 120.1934 122.2818 118.0807 120.4001 121.5055 119.4515 120.828 119.7197 119.3738 120.9755 119.6487 120.7743 119.2739 119.9508 119.0838 118.775 122.1413 119.1651 118.7385 122.0961 119.689 119.7864 120.5243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 6 7 14 5 5 6 6 7 7 13 13 12 12 10 10 11 11 9 9 11 11 9 9 10 10 8 8 15 15 8 8 12 12 8 8 16 16 8 8 13 13 8 8 17 17 8 8 14 14 4 4 9 9 4 4 10 10 3 3 11 11 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32 15 15 33 33 16 16 34 34 17 17 35 3 3 3 3 3 3 3 3 3 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 5 5 5 14 14 14 14 14 14 12 12 13 13 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 25 25 25 25 26 26 26 37 37 37 11 20 11 20 11 20 9 18 10 19 12 15 12 15 13 16 13 16 14 17 14 17 4 18 4 18 21 27 21 27 4 19 4 19 22 28 22 28 3 20 3 20 23 29 23 29 24 30 24 30 25 31 25 31 26 32 26 32 24 33 24 33 25 34 25 34 26 35 26 35 1 21 1 21 2 22 2 22 23 36 23 36 1 18 1 18 2 19 2 19 20 36 20 49.7147 -85.1264 164.2742 95.3006 -86.8211 -151.5396 26.3387 -16.4903 161.3879 0.9383 -178.8973 -0.6277 179.7022 -2.9042 177.9517 -176.1494 4.7065 3.205 -179.1116 176.4781 -5.8385 -83.9147 95.8375 102.8956 -77.3522 0.8476 -179.328 -179.9528 -0.1284 179.4673 -0.0648 0.3068 -179.2253 -1.4647 178.1829 -179.2973 0.3503 -178.0907 1.3235 -0.3603 179.0539 -2.593 179.7009 177.6494 -0.0568 -179.2773 0.2131 0.4957 179.9861 179.7714 -0.2779 -0.0608 179.8899 179.5529 -0.1066 -0.1102 -179.7697 -178.0203 0.6553 -0.2663 178.4093 -0.2926 -179.9652 179.2391 -0.4335 0.1398 179.6311 -179.2722 0.2192 -0.6167 179.7575 179.8967 0.271 -179.8721 0.0827 0.1782 -179.867 -179.9198 -0.1317 -0.268 179.5201 0.1536 179.9697 -178.5066 1.3096 -179.9526 0.0924 -0.2763 179.7687 179.9068 0.1179 0.4086 -179.3803 0.2765 -179.5382 179.8997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 395.17189999999977 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1.413359 6.397993 6.380077 1.413193 7.558830 7.545127 0.000000 4.928801 8.795360 3.593092 4.643821 2.831509 5.038034 3.941512 2.778715 2.191806 4.196878 2.647867 3.451864 4.942609 2.965079 1.092686 5.233887 3.291218 3.952475 6.341932 3.796623 2.153352 6.553961 4.037913 3.428240 7.010568 4.261814 0.000000 8.790013 4.929802 4.098682 4.640012 5.574638 4.876820 3.752790 2.773297 4.192008 2.189516 2.631395 4.938013 3.449073 3.256327 5.229586 1.093348 2.949706 6.336588 3.951074 4.026365 6.548773 2.154799 3.767678 7.004671 3.429489 4.239758 5.181557 0.000000 7.536328 7.059009 5.022746 4.879770 5.576348 6.212235 5.104023 2.703030 3.498242 3.235088 2.177210 4.534919 4.342812 3.407402 3.947618 3.472269 1.095077 5.641783 5.344002 3.931326 5.153852 4.634234 2.177600 5.875251 5.438290 3.446361 3.713417 3.184226 0.000000 2.928517 7.457976 6.603739 2.585544 6.322406 8.128873 5.516068 4.647237 3.482269 4.844083 5.997712 2.169995 3.974673 6.831907 3.952148 6.230536 6.768520 1.092349 4.795259 8.147984 3.477727 6.786507 8.090329 2.191509 6.159544 8.708232 5.044771 7.016503 6.503196 0.000000 7.457640 2.929041 6.855505 2.586200 7.769979 8.034917 5.392686 4.647467 4.846391 3.481536 5.993680 3.975726 2.170415 6.947998 6.233575 3.950089 6.632505 4.795341 1.092374 8.244802 6.787243 3.477544 7.978211 6.160040 2.190807 8.700530 7.021468 5.043357 6.257052 4.597793 0.000000 9.212257 9.528252 2.896380 7.475143 3.459903 2.714804 4.392057 4.755166 5.510280 5.646753 3.469043 6.863641 6.968729 2.172650 5.333740 5.608970 3.930604 7.843759 8.019791 1.094843 6.516018 6.840027 3.446929 7.669490 7.940487 2.193981 4.485803 4.815362 5.025663 8.854483 9.004673 0.000000 2.898414 10.201705 5.504556 5.293650 4.212832 6.917418 5.554240 4.690620 3.458185 5.919958 5.041327 3.904182 6.148315 5.375653 2.166891 7.205926 5.625767 3.456920 7.502893 6.193131 1.092934 8.383092 6.399960 2.186595 8.496499 6.663586 2.492429 7.391455 5.781323 4.369424 7.879665 6.730820 0.000000 10.201307 2.896663 6.097830 5.293655 7.696086 6.689685 5.301154 4.690653 5.921284 3.459635 5.031330 6.148761 3.904565 5.669861 7.207918 2.168535 5.286129 7.502378 3.456289 6.448299 8.383558 1.093079 6.107222 8.496110 2.186677 6.643176 7.397251 2.496646 5.199812 7.879022 4.368751 7.124296 9.351253 0.000000 9.354536 8.972819 5.746808 7.254336 6.229557 6.469702 6.439322 4.684819 5.519265 5.355522 3.449279 6.778399 6.650550 3.867852 5.539114 5.209984 2.169481 7.817340 7.604204 3.436294 6.740457 6.350157 1.094299 7.776185 7.450368 2.176869 4.845271 4.450818 2.495192 8.774261 8.592732 4.356332 7.064545 6.595551 0.000000 10.090940 10.068863 4.980132 8.305429 5.424012 5.141363 6.192936 5.458454 6.303851 6.295260 3.958481 7.713435 7.706133 3.410390 6.106231 6.088493 3.448939 8.732665 8.720870 2.174821 7.319511 7.297215 2.182572 8.536887 8.519337 1.093779 5.173553 5.148777 4.350002 9.766969 9.757071 2.528998 7.483944 7.457804 2.515070 0.000000 6.566985 9.758882 2.369408 6.268950 1.002042 2.944762 3.208721 4.713015 4.511354 5.752487 4.528161 5.387855 6.436179 3.648315 4.025576 6.486972 5.739670 5.808937 7.614369 4.255591 4.544985 7.640575 6.153094 5.414448 8.131215 5.528343 3.706390 6.345503 6.560954 6.688475 8.257336 4.072127 4.670891 8.336443 7.196465 6.225808 0.000000 0.1681711 0.1403216 0.0931776 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= 285 285 285 285 285 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 18145 NPrTT= 91527 LenC2= 15098 LenP2D= 46549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.41D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 284 284 285 285 285 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2346.92899327817 -2346.38971045237 0.539282825805 -2347.16059375423 -0.770883301859 -2347.45011218055 -0.289518426324 -2347.56521344496 -0.115101264413 -2347.61099952860 -0.045786083639 -2347.62099523961 -0.009995711009 -2347.62224483942 -0.001249599808 -2347.62242978850 -0.000184949079 -2347.62244613181 -0.000016343310 -2347.62245028861 -0.000004156799 -2347.62273840002 -0.000288111410 -2347.62274577949 -0.000007379476 -2347.62274148628 0.000004293214 -2347.62274644212 -0.000004955841 -2347.62274658987 -0.000000147753 -2347.62274659517 -0.000000005298 -2347.62274659584 -0.000000000668 -2347.62274659598 -0.000000000142 -2347.62274659592 0.000000000061 -2347.62274660 20 2.341783582255e+03 -1.106577667462e+04 3.596419447269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303204 IEndB= 303204 NGot= 939524096 MDV= 939331475 LenX= 939331475 LenY= 939237398 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -9.12769853e-01 5.96431386e-01 -2.46531789e+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 17 17 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.012721477 0.026926946 0.002583621 0.032926213 -0.001062838 0.003578971 -0.037577274 0.000823029 -0.062917469 0.045623079 -0.009905960 0.004071671 -0.031175883 0.081037288 0.006318745 -0.072110614 -0.117600085 0.091712993 0.159790185 0.042942669 0.019350492 0.049746517 -0.029176851 0.005100319 0.006640086 0.069771506 0.008652715 -0.054288648 -0.006999067 -0.010377513 0.018711757 0.005614158 0.000093231 -0.118276696 0.039097231 -0.007384718 0.026949495 0.002852910 0.003099778 -0.021447486 -0.015929012 -0.040103687 0.024817163 -0.030563156 -0.001334549 0.013189504 -0.013317538 -0.001125172 -0.000218280 -0.001445785 -0.014729182 0.080833285 -0.044197477 0.002388851 -0.000505364 0.022386105 0.003482484 -0.008330337 -0.009234085 0.006543779 -0.015135694 0.033586493 0.003088181 -0.016501875 -0.023513290 -0.005687297 -0.003712578 -0.004136255 -0.010619155 -0.038319373 -0.019928622 -0.007198218 -0.015925616 0.011732955 0.000022320 -0.004673754 -0.007462757 -0.004234000 0.000190577 -0.007888456 -0.002277505 -0.005083014 -0.001554482 -0.000234203 0.003446033 0.004276243 -0.001574584 0.003849490 0.005589113 0.001437059 0.002304040 0.004105415 0.001079682 -0.000133874 -0.000722481 0.008518760 -0.005500354 0.003371613 -0.000286950 0.003365032 -0.003356868 0.000119854 -0.000837688 -0.001147308 -0.005482677 -0.002947981 -0.004423402 -0.000282667 -0.006958596 -0.000547894 0.004606039 0.159790185 0.032792117 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2347.73657062386 -2347.73658996607 -0.000019342212 -2347.73658959008 0.000000375989 -2347.73659007833 -0.000000488246 -2347.73659010650 -0.000000028173 -2347.73659013217 -0.000000025670 -2347.73659013582 -0.000000003644 -2347.73659013608 -0.000000000266 -2347.73659013616 -0.000000000078 -2347.73659013624 -0.000000000080 -2347.73659014 10 2.339276123075e+03 -1.092288031257e+04 3.527349289451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303204 IEndB= 303204 NGot= 939524096 MDV= 939331475 LenX= 939331475 LenY= 939237398 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.839888 -100.839751 -88.444469 -18.999192 -18.923816 -18.908730 -18.908553 -10.148125 -10.147938 -10.126399 -10.122843 -10.122685 -10.102974 -10.095084 -10.094968 -10.094614 -10.072230 -10.070676 -10.069065 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74387 1.22396 0.97530 1.00934 1.10238 0.92500 1.80092 1.78460 1.80121 0.22678 0.22830 0.22745 0.90758 0.69722 0.90299 0.86973 0.56887 0.92417 0.74387 1.22396 0.97531 1.00933 1.10261 0.92517 1.78116 1.80424 1.80131 0.22860 0.22647 0.22742 0.65314 0.95030 0.90451 0.50384 0.93132 0.92511 0.74108 1.22731 0.97845 1.00433 1.15858 0.57429 1.79530 1.79624 1.79816 0.20948 0.20851 0.20879 0.67290 0.69635 0.71636 0.41852 0.34581 0.47627 1.13230 0.85931 0.95110 0.90065 1.07167 1.15014 1.22382 0.21304 0.28579 0.42871 1.13263 0.85922 0.96315 0.95869 1.05257 1.20549 1.08566 0.41631 0.50391 0.38472 1.13292 0.85878 0.99081 1.01294 1.20557 0.93168 1.10809 0.46449 0.33068 0.41494 1.13288 0.85884 0.98354 1.01567 0.93810 1.08368 1.23437 0.33006 0.41627 0.48941 1.17449 0.81350 0.76654 0.48545 0.93560 0.92432 0.67797 -0.10265 -0.12570 0.20130 1.17427 0.81376 0.75004 0.47379 0.92699 0.89650 0.81117 -0.12220 -0.17418 0.21266 1.17427 0.81376 0.75015 0.47645 0.91123 0.91321 0.81042 -0.15649 -0.14843 0.21104 1.17429 0.81376 0.74451 0.46893 0.84060 0.86176 0.91615 0.09056 -0.00918 -0.22728 1.17443 0.81368 0.77600 0.35290 0.74674 0.97587 0.81036 0.08167 -0.08411 0.17684 1.17443 0.81368 0.77592 0.35461 0.94136 0.78291 0.80917 -0.09605 0.09484 0.17742 1.17443 0.81365 0.74336 0.67859 0.89063 0.91089 0.77188 0.14836 0.11612 -0.00540 1.17439 0.81389 0.75994 0.58066 0.91457 0.95593 0.73505 0.06175 0.09250 0.20166 1.17438 0.81392 0.75749 0.58434 0.93564 0.93091 0.74238 0.04372 0.12156 0.20451 1.17440 0.81395 0.75500 0.56597 0.83227 0.86883 0.90585 0.19749 0.14183 0.09402 1.17429 0.81402 0.74781 0.57021 0.92228 0.92904 0.79626 -0.00679 0.13402 0.20205 1.17429 0.81402 0.74808 0.57131 0.90476 0.94671 0.79513 0.06833 0.05678 0.20103 1.17439 0.81398 0.75716 0.56573 0.80816 0.85412 0.94921 0.15015 0.09603 0.04390 1.17438 0.81402 0.75545 0.55184 0.96021 0.89817 0.75783 0.14921 -0.05187 0.20178 1.17438 0.81402 0.75566 0.55328 0.92340 0.93460 0.75597 0.00840 0.08649 0.20036 1.17444 0.81410 0.76152 0.54103 0.79414 0.84387 0.95774 0.11780 0.06902 0.13328 1.17453 0.81391 0.75623 0.69107 0.93368 0.81656 0.77316 0.00147 -0.03851 0.23435 1.17453 0.81391 0.75618 0.68921 0.79588 0.95349 0.77471 -0.05151 0.01218 0.23415 1.17443 0.81411 0.76019 0.56631 0.81662 0.88076 0.89934 0.17485 0.15740 -0.03044 0.50848 0.20994 0.50967 0.21322 0.51085 0.21203 0.50112 0.18575 0.50105 0.18570 0.50328 0.19352 0.50616 0.20629 0.50596 0.20744 0.50999 0.22090 0.50925 0.21624 0.46662 0.12883 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 Cl Cl S O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H 0.080339 0.082316 0.973269 -0.216513 -0.562359 -0.450890 -0.482810 0.249176 0.237202 0.244384 0.325911 0.175630 0.171711 -0.242519 -0.290340 -0.308846 -0.349607 -0.283186 -0.280436 -0.212819 -0.211027 -0.206579 -0.206957 -0.156450 -0.152735 -0.213575 0.281577 0.277109 0.277117 0.313136 0.313253 0.303205 0.287548 0.286604 0.269107 0.274503 0.404552 1.00000 -4.83753541e-01 -4.32183868e-02 -1.78512657e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2296 -0.1099 -4.5373 4.7023 -122.5393 -127.5123 -159.1609 3.3447 -1.8855 15.8143 13.8648 8.8919 -22.7567 3.3447 -1.8855 15.8143 19.5332 -43.9020 -61.6178 -50.5810 -38.3155 -1.4644 -50.2616 -28.8431 -62.1100 -19.2488 -6182.2592 -5504.4122 -1504.8175 180.7812 151.5869 299.4511 208.8643 157.9747 166.3038 -1841.4972 -1331.0823 -1316.9316 61.3257 176.4169 104.6692 0 -2347.7365901 7.305E-9 2.443E-5 10.3081566,6.6109211,-16.9190777,2.486729,-1.4018224,11.7575576 C01 [X(C19H11Cl2O4S1)] -0.5658307 -0.3178031 -2.0176064 @ -0.000001823 0.000000337 0.000000786 0.000021194 0.000003184 -0.000001750 -0.000108153 -0.000030705 -0.000069155 -0.000012752 0.000045736 -0.000010259 0.000022673 -0.000005543 0.000009260 -0.000000406 -0.000017707 0.000005753 0.000076343 0.000054315 -0.000005606 0.000034476 -0.000040150 -0.000021822 -0.000049135 0.000051140 -0.000021910 -0.000021452 0.000010889 -0.000005904 -0.000040401 0.000009533 0.000027432 0.000048516 -0.000057913 0.000007890 0.000023963 -0.000045170 0.000020411 0.000027920 -0.000015386 0.000058529 -0.000011051 -0.000024795 0.000000919 0.000032799 -0.000005723 0.000002515 0.000015952 0.000004996 0.000008951 -0.000006067 0.000055117 0.000004356 0.000006263 0.000019228 -0.000004645 0.000005684 -0.000003322 -0.000029148 0.000007342 0.000009173 0.000001096 -0.000000970 0.000001349 -0.000001482 -0.000001755 -0.000001509 0.000005866 -0.000020047 -0.000027959 0.000006749 -0.000043284 -0.000001377 -0.000011727 0.000006033 0.000005246 0.000009884 -0.000000872 0.000001355 0.000010572 -0.000002412 0.000004129 -0.000003453 -0.000008062 -0.000001087 -0.000002035 -0.000012989 -0.000000481 -0.000009609 -0.000001924 -0.000002354 -0.000003035 0.000005291 -0.000000671 0.000006793 0.000000865 -0.000000231 0.000000244 0.000005829 0.000009931 -0.000001136 -0.000001816 0.000000398 0.000003353 0.000008629 -0.000004342 0.000004367 -0.000004402 0.000000368 0.000006949 395.17189999999977 AuxInfo=1/0/N:23,26,17,20,21,22,15,16,18,19,24,25,9,10,11,12,13,14,8,1,2,5,6,7,4,3/E:(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:37ClClSOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s3;s3;;s8;s8;s8;s4s9;s4s10;s3s11;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1s18s21;s2s19s22;s20s23;s15;s16;s17;s18;s19;s20;s21;s22;s23;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000065214 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C19H11Cl2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 395.17189999999977 1 1 AuxInfo=1/0/N:23,26,17,20,21,22,15,16,18,19,24,25,9,10,11,12,13,14,8,1,2,5,6,7,4,3/E:(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:37ClClSOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s3;s3;;s8;s8;s8;s4s9;s4s10;s3s11;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1s18s21;s2s19s22;s20s23;s15;s16;s17;s18;s19;s20;s21;s22;s23;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23916.inp" -scrdir="/scratch/" chk=000065214-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000065214 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 35 35 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000224 0.000055 0.034440 0.010570 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.328934e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2708.5182896937 306 704 306 103 103 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 37 37 37 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 0 395.17189999999977 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2.859852 5.666644 5.827103 0.000000 7.491925 2.759880 6.020231 2.373132 7.060294 7.178000 4.648258 3.784067 4.238033 2.498388 5.037444 3.662848 1.404909 5.989203 5.669575 2.857788 5.661793 4.741769 0.000000 8.629648 8.830123 2.805675 6.692769 3.446850 3.163015 4.080166 3.883458 4.711251 4.805561 2.489097 6.095785 6.165602 1.402671 4.621372 4.809836 2.836282 7.132314 7.247071 0.000000 2.775474 9.126621 4.995991 4.201445 4.006867 6.514444 4.797801 3.791635 2.462381 4.929722 4.384087 2.811586 5.072316 4.887447 1.393016 6.265164 5.066766 2.478436 6.417010 5.889658 0.000000 9.125907 2.775029 5.516926 4.201386 6.990365 6.328123 4.570300 3.791200 4.930733 2.463178 4.374244 5.072525 2.811869 5.144359 6.266793 1.392982 4.766176 6.416278 2.478142 6.102726 7.387835 0.000000 8.712273 8.479412 4.652591 6.542318 5.190046 5.414233 5.383744 3.824091 4.709234 4.599936 2.465196 6.032383 5.950346 2.773579 4.752437 4.534544 1.413104 7.108303 6.974861 2.444020 6.028320 5.780705 0.000000 1.789806 8.772411 5.788959 3.649745 4.998743 7.335134 5.204921 4.264076 2.833952 5.081446 5.224530 2.400242 4.811364 5.872137 2.436365 6.506271 5.954621 1.403756 6.012590 7.019363 1.428010 7.435609 7.080703 0.000000 8.771951 1.789133 6.233396 3.650071 7.549823 7.174026 5.000917 4.264593 5.083592 2.834798 5.217481 4.812204 2.401005 6.083119 6.509071 2.436076 5.708779 6.012293 1.403219 7.195483 7.436306 1.428823 6.877698 7.208214 0.000000 9.164075 9.147032 4.128677 7.212849 4.656201 4.546178 5.221577 4.364775 5.235457 5.228258 2.864706 6.635675 6.629703 2.414836 5.129591 5.114736 2.457138 7.685805 7.676475 1.413358 6.397993 6.380077 1.413193 7.558830 7.545127 0.000000 4.928801 8.795360 3.593092 4.643821 2.831508 5.038034 3.941512 2.778716 2.191806 4.196879 2.647866 3.451864 4.942610 2.965079 1.092686 5.233887 3.291219 3.952476 6.341932 3.796623 2.153353 6.553961 4.037913 3.428240 7.010568 4.261814 0.000000 8.790012 4.929802 4.098682 4.640011 5.574638 4.876820 3.752789 2.773296 4.192007 2.189515 2.631396 4.938012 3.449073 3.256327 5.229585 1.093347 2.949706 6.336588 3.951074 4.026365 6.548772 2.154799 3.767677 7.004671 3.429489 4.239758 5.181557 0.000000 7.536328 7.059009 5.022746 4.879770 5.576348 6.212235 5.104023 2.703030 3.498242 3.235088 2.177210 4.534919 4.342812 3.407402 3.947618 3.472270 1.095077 5.641783 5.344002 3.931325 5.153851 4.634234 2.177600 5.875251 5.438290 3.446361 3.713418 3.184226 0.000000 2.928517 7.457975 6.603739 2.585544 6.322406 8.128874 5.516068 4.647238 3.482270 4.844083 5.997712 2.169996 3.974674 6.831908 3.952148 6.230537 6.768520 1.092350 4.795259 8.147984 3.477727 6.786507 8.090329 2.191510 6.159544 8.708232 5.044772 7.016503 6.503197 0.000000 7.457641 2.929040 6.855505 2.586199 7.769980 8.034917 5.392686 4.647467 4.846392 3.481536 5.993681 3.975727 2.170415 6.947998 6.233575 3.950089 6.632505 4.795341 1.092374 8.244802 6.787243 3.477545 7.978211 6.160041 2.190807 8.700530 7.021469 5.043357 6.257052 4.597793 0.000000 9.212257 9.528252 2.896380 7.475143 3.459903 2.714803 4.392057 4.755166 5.510280 5.646753 3.469043 6.863641 6.968729 2.172650 5.333740 5.608970 3.930604 7.843758 8.019791 1.094843 6.516018 6.840026 3.446929 7.669490 7.940487 2.193981 4.485802 4.815362 5.025663 8.854483 9.004673 0.000000 2.898413 10.201705 5.504557 5.293651 4.212832 6.917419 5.554240 4.690620 3.458185 5.919959 5.041327 3.904182 6.148316 5.375654 2.166892 7.205927 5.625767 3.456921 7.502894 6.193132 1.092935 8.383092 6.399961 2.186595 8.496500 6.663587 2.492430 7.391455 5.781323 4.369424 7.879665 6.730821 0.000000 10.201307 2.896664 6.097830 5.293654 7.696086 6.689685 5.301153 4.690653 5.921284 3.459635 5.031331 6.148761 3.904564 5.669861 7.207918 2.168534 5.286129 7.502378 3.456289 6.448298 8.383558 1.093079 6.107221 8.496110 2.186677 6.643176 7.397251 2.496647 5.199812 7.879022 4.368751 7.124295 9.351254 0.000000 9.354535 8.972819 5.746808 7.254335 6.229557 6.469701 6.439321 4.684818 5.519265 5.355522 3.449278 6.778398 6.650550 3.867852 5.539114 5.209984 2.169480 7.817339 7.604204 3.436294 6.740456 6.350156 1.094299 7.776185 7.450368 2.176869 4.845270 4.450817 2.495192 8.774261 8.592732 4.356332 7.064545 6.595551 0.000000 10.090941 10.068864 4.980133 8.305429 5.424012 5.141363 6.192937 5.458455 6.303851 6.295260 3.958481 7.713435 7.706133 3.410390 6.106231 6.088493 3.448939 8.732666 8.720871 2.174821 7.319512 7.297215 2.182572 8.536887 8.519338 1.093779 5.173554 5.148778 4.350002 9.766969 9.757072 2.528998 7.483945 7.457804 2.515070 0.000000 6.566985 9.758882 2.369407 6.268951 1.002042 2.944762 3.208722 4.713016 4.511354 5.752487 4.528161 5.387855 6.436179 3.648315 4.025576 6.486972 5.739670 5.808937 7.614369 4.255590 4.544985 7.640575 6.153094 5.414448 8.131215 5.528343 3.706389 6.345503 6.560954 6.688475 8.257337 4.072127 4.670891 8.336443 7.196465 6.225808 0.000000 C19H11Cl2O4S(1+) 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 0 395.17189999999977 AuxInfo=1/0/N:23,26,17,20,21,22,15,16,18,19,24,25,9,10,11,12,13,14,8,1,2,5,6,7,4,3/E:(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:37ClClSOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s3;s3;;s8;s8;s8;s4s9;s4s10;s3s11;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1s18s21;s2s19s22;s20s23;s15;s16;s17;s18;s19;s20;s21;s22;s23;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1681711 0.1403216 0.0931776 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= 18145 NPrTT= 91527 LenC2= 15098 LenP2D= 46549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.41D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 284 284 285 285 285 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2347.02931475975 -2346.24428795788 0.785026801868 -2345.02528408540 1.219003872482 -2347.32464558943 -2.299361504024 -2347.53163628340 -0.206990693973 -2347.66626127823 -0.134624994827 -2347.72181732009 -0.055556041860 -2347.72834645548 -0.006529135397 -2347.73544988986 -0.007103434381 -2347.73630367449 -0.000853784623 -2347.73642660532 -0.000122930827 -2347.73644908056 -0.000022475241 -2347.73658084088 -0.000131760323 -2347.73658689412 -0.000006053246 -2347.73658015547 0.000006738652 -2347.73658789855 -0.000007743078 -2347.73658849684 -0.000000598293 -2347.73658852814 -0.000000031298 -2347.73658852994 -0.000000001799 -2347.73658853022 -0.000000000284 -2347.73658853040 -0.000000000174 -2347.73658853041 -0.000000000008 -2347.73658853 22 2.339275909661e+03 -1.092287961446e+04 3.527348826573e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303700 IEndB= 303700 NGot= 402653184 MDV= 402460067 LenX= 402460067 LenY= 402365990 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652504 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 2.22D+03 3.58D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 3.91D+02 3.09D+00. 111 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 2.29D+00 2.27D-01. 111 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 2.55D-03 5.82D-03. 103 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 8.19D-07 6.93D-05. 25 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 1.42D-10 7.97D-07. 3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 2.34D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.76D-14 Solved reduced A of dimension 575 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 309.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 425.622 20.958 323.981 -5.285 18.489 178.939 1026.944 70.124 706.420 -35.831 32.022 352.950 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7999.400S 2017-05-30T01:23:45.000+02:00 -100.83990 -100.83975 -88.44448 -18.99919 -18.92382 -18.90875 -18.90856 -10.14812 -10.14794 -10.12639 -10.12284 -10.12269 -10.10300 -10.09507 -10.09496 -10.09463 -10.07222 -10.07067 -10.06906 -10.06860 -10.06670 -10.06656 -10.06635 -10.06487 -10.05860 -10.05781 -9.31863 -9.31848 -8.03492 -7.14466 -7.14452 -7.13114 -7.13098 -7.12947 -7.12931 -6.05455 -6.05364 -6.05199 -1.18824 -1.12735 -1.03974 -1.02565 -0.97139 -0.96778 -0.95208 -0.92963 -0.91893 -0.88048 -0.86778 -0.85322 -0.83909 -0.83188 -0.82378 -0.77656 -0.75575 -0.75413 -0.73216 -0.70336 -0.70124 -0.68204 -0.65951 -0.65665 -0.63097 -0.61202 -0.60066 -0.59713 -0.58037 -0.57989 -0.57673 -0.57066 -0.56729 -0.55094 -0.54901 -0.54289 -0.54221 -0.53701 -0.53204 -0.50639 -0.50427 -0.50070 -0.49290 -0.48858 -0.48554 -0.48043 -0.47525 -0.47301 -0.46752 -0.46032 -0.44826 -0.43727 -0.40850 -0.40233 -0.39837 -0.39806 -0.39741 -0.39482 -0.38871 -0.38345 -0.37985 -0.37759 -0.37000 -0.36390 -0.36304 -0.28534 -0.24350 -0.21459 -0.20900 -0.19824 -0.19099 -0.18702 -0.16064 -0.15142 -0.14566 -0.13615 -0.13442 -0.10733 -0.07487 -0.06493 -0.06021 -0.05675 -0.03461 -0.03148 -0.02217 -0.00993 -0.00201 0.00376 0.00795 0.01109 0.01222 0.02465 0.02579 0.02994 0.03604 0.04821 0.04956 0.06143 0.07081 0.07158 0.08755 0.09672 0.10354 0.11446 0.11900 0.12245 0.12923 0.13270 0.13981 0.15209 0.15495 0.15981 0.16371 0.16653 0.17124 0.17746 0.18262 0.18947 0.19324 0.20709 0.20788 0.21120 0.21315 0.21768 0.21962 0.22421 0.22590 0.23136 0.23687 0.24595 0.24887 0.25434 0.25661 0.26365 0.26982 0.27128 0.27894 0.28374 0.28542 0.29412 0.30008 0.30375 0.31345 0.32702 0.33630 0.34089 0.34713 0.36135 0.36962 0.37373 0.37513 0.39554 0.39876 0.40471 0.41411 0.42129 0.43509 0.44033 0.44878 0.45346 0.45964 0.46582 0.46999 0.47196 0.49391 0.49661 0.50852 0.50902 0.51414 0.52803 0.54511 0.55211 0.56791 0.56825 0.57592 0.58028 0.58524 0.59455 0.61676 0.62546 0.64145 0.65509 0.66575 0.66961 0.67984 0.68672 0.69436 0.71306 0.71524 0.72726 0.73726 0.75073 0.76543 0.77003 0.78439 0.79660 0.80505 0.81461 0.82522 0.83634 0.85227 0.86237 0.87361 0.88159 0.89334 0.89573 0.94096 0.96296 0.96976 0.99541 0.99925 1.01225 1.01871 1.02976 1.06301 1.08346 1.08953 1.11625 1.13024 1.16121 1.16666 1.19454 1.22106 1.23202 1.31234 1.33181 1.36022 1.37752 1.48093 1.62534 4.90145 4.93268 4.97081 5.74103 5.74171 5.77567 5.77776 5.77790 5.77898 7.22069 8.68123 8.70975 22.08983 22.27003 22.27292 22.34215 22.39304 22.39826 22.42039 22.42606 22.43151 22.45667 22.51493 22.52786 22.54529 22.54713 22.54942 22.60239 22.61726 22.63051 22.65283 41.24501 41.29826 41.32948 41.37201 191.45913 217.58349 217.61756 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 Cl Cl S O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H 0.080272 0.082344 0.973328 -0.216493 -0.562369 -0.450866 -0.482831 0.248910 0.237519 0.244643 0.325868 0.175634 0.171785 -0.242820 -0.290438 -0.308897 -0.349459 -0.283227 -0.280438 -0.212814 -0.211094 -0.206566 -0.206944 -0.156360 -0.152812 -0.213536 0.281504 0.277136 0.277112 0.313144 0.313245 0.303209 0.287548 0.286594 0.269125 0.274491 0.404554 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl S O O O O C C C C C C C C C C C C C C C C C C C 0.080272 0.082344 0.973328 -0.216493 -0.157815 -0.450866 -0.482831 0.248910 0.237519 0.244643 0.325868 0.175634 0.171785 -0.242820 -0.008934 -0.031761 -0.072348 0.029917 0.032808 0.090394 0.076454 0.080028 0.062181 -0.156360 -0.152812 0.060954 1.00000 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