Gaussian 09 GINC-KIMIK2125 CBGUSER 000051076 EM64L-G09RevD.01 16-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 237.5975999999999 0 1 AuxInfo=1/0/N:17,16,14,12,13,10,5,7,8,15,11,6,9,1,4,3,2/CRV:4.3,5.3,6.3,9.3,11.3,12.3,13.3,16.1/rA:35ClOO1NCC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s6;s3s4;s6;s8;s10;s11s12;s2;s1s9;s11;s14;s5;s5;s7;s7;s8;s10;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4853.inp" -scrdir="/scratch/" chk=000051076.chk nprocshared=8 mem=31GB #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 000051076 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 35 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 34.9688527 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 3 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 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 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 14 15 15 16 16 16 17 17 17 15 7 14 9 5 6 9 7 18 19 8 10 20 21 11 22 15 12 23 13 16 13 24 25 17 26 27 28 29 30 31 32 33 34 35 1.7762 1.4216 1.4211 1.2333 1.4963 1.3952 1.4437 1.5203 1.0927 1.0949 1.3948 1.3949 1.0964 1.0944 1.3948 1.0871 1.519 1.3949 1.0853 1.3949 1.4913 1.3947 1.0862 1.0868 1.5139 1.0958 1.0957 1.0891 1.0931 1.0953 1.0946 1.0953 1.0935 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 6 4 4 4 7 7 18 4 4 8 2 2 2 5 5 20 6 6 11 3 3 4 6 6 12 8 8 13 10 10 13 11 11 12 2 2 2 17 17 26 1 1 1 9 9 28 11 11 11 30 30 31 14 14 14 33 33 34 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 6 9 9 7 18 19 18 19 19 8 10 10 5 20 21 20 21 21 11 22 22 4 15 15 12 23 23 13 16 16 13 24 24 12 25 25 17 26 27 26 27 27 9 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 111.5249 120.7721 118.4707 120.7572 110.6739 110.418 108.6819 110.0861 111.28 105.5791 120.026 119.9807 119.9933 108.7427 109.2229 109.7005 108.9017 112.3095 107.9179 120.0066 121.4267 118.5401 122.6571 120.2172 117.1083 120.0039 122.5441 117.4416 119.9943 120.0218 119.9839 119.996 120.0288 119.9746 120.0059 120.7556 119.2383 109.0099 109.7732 109.7801 109.6138 109.6842 108.968 110.8734 106.1316 108.33 111.9814 109.3776 110.0483 110.8802 110.068 111.4466 108.8585 107.0134 108.4721 110.9729 110.6085 110.5859 108.849 108.8459 106.864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 7 7 7 6 6 6 9 9 9 5 5 9 9 5 5 6 6 4 4 4 18 18 18 19 19 19 4 4 10 10 4 4 8 8 6 6 22 22 3 3 3 4 4 4 6 6 23 23 8 8 16 16 8 8 8 13 13 13 10 10 24 24 2 2 2 26 26 26 27 27 27 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 7 7 7 14 14 14 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 15 15 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 16 16 13 13 13 13 17 17 17 17 17 17 17 17 17 5 20 21 17 26 27 7 18 19 7 18 19 8 10 8 10 3 15 3 15 2 20 21 2 20 21 2 20 21 11 22 11 22 12 23 12 23 13 16 13 16 1 28 29 1 28 29 13 24 13 24 12 25 12 25 30 31 32 30 31 32 11 25 11 25 33 34 35 33 34 35 33 34 35 -179.996 -61.2715 56.823 179.9951 -59.9293 59.8293 -59.9976 177.8518 62.4869 120.0011 -2.1494 -117.5143 149.9795 -29.9998 -30.0192 150.0015 150.0 -28.4839 -30.0012 151.5149 -60.7401 -179.6663 60.8616 61.6045 -57.3216 -176.7938 178.3038 59.3776 -60.0946 -179.9773 -1.8814 0.002 178.0979 179.9812 -1.2213 0.0019 178.7994 -0.0021 -179.9787 -178.1526 1.8708 33.1329 151.466 -86.2676 -148.3441 -30.0111 92.2553 -0.0058 179.7139 -178.8636 0.8561 -0.0017 -179.8205 179.9749 0.1561 -38.3401 82.1686 -157.4386 141.6833 -97.808 22.5848 0.0056 179.8272 -179.7141 0.1074 179.9733 -59.1096 59.0751 59.7994 -179.2834 -61.0987 -59.8018 61.1153 179.3 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 210 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 35 35 35 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= 10153 NPrTT= 50496 LenC2= 9207 LenP2D= 29523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.34D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00221 0.00296 0.00457 0.00489 0.00650 0.01008 0.01246 0.01389 0.01642 0.02091 0.02152 0.02157 0.02159 0.02160 0.02174 0.02192 0.02227 0.02512 0.03823 0.05113 0.05410 0.05439 0.05442 0.05717 0.05770 0.05793 0.05958 0.06783 0.07140 0.07282 0.07322 0.09452 0.11087 0.11195 0.13108 0.13412 0.13611 0.15298 0.15465 0.15841 0.15988 0.15998 0.16002 0.16005 0.16007 0.16010 0.16072 0.16085 0.16166 0.21113 0.21783 0.21964 0.22702 0.22756 0.23156 0.23483 0.24181 0.24975 0.25068 0.25442 0.25888 0.26698 0.30666 0.31102 0.31446 0.32320 0.33325 0.33588 0.34053 0.34152 0.34164 0.34189 0.34214 0.34232 0.34239 0.34275 0.34324 0.34362 0.34442 0.34575 0.34927 0.35049 0.35192 0.35261 0.35337 0.35620 0.39159 0.40332 0.41896 0.42478 0.42920 0.46090 0.46357 0.46460 0.47944 0.49196 0.56720 0.88448 RFO step: Lambda=-5.76928070D-09. 1 2 3 0.00121156 0.00000161 0.00000000 0.00000154 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.51898 2.76684 2.78459 2.37938 2.80597 2.74620 2.66364 2.90448 2.08331 2.08581 2.67201 2.67732 2.10405 2.10056 2.67754 2.06764 2.91309 2.66598 2.07085 2.67972 2.87023 2.67067 2.07051 2.07188 2.88713 2.10157 2.10243 2.07882 2.08342 2.08844 2.09146 2.08554 2.08821 2.08558 2.08540 1.97594 2.03437 2.15529 2.08847 1.97925 1.92887 1.89541 1.90316 1.88865 1.86458 2.10362 2.08728 2.09215 1.88213 1.92270 1.93163 1.91149 1.92257 1.89341 2.11029 2.08037 2.09218 2.13579 2.14692 2.00025 2.08673 2.10032 2.09577 2.07198 2.09838 2.11274 2.10125 2.08824 2.09361 2.10375 2.08665 2.09274 1.87895 1.90726 1.91093 1.93994 1.93972 1.88688 1.94686 1.86381 1.84534 1.93169 1.94116 1.93187 1.94777 1.93293 1.94720 1.86729 1.88622 1.87904 1.92474 1.93191 1.92961 1.89267 1.89331 1.89053 3.02115 -1.17674 0.91713 3.14113 -1.03319 1.03041 -1.40184 2.73825 0.69828 1.63136 -0.51173 -2.55170 2.15910 -0.96454 -0.87848 2.28106 -3.07904 0.08471 -0.04903 3.11472 -1.24929 2.94151 0.86041 0.90793 -1.18445 3.01763 2.92994 0.83756 -1.24354 -3.12516 0.04451 -0.00157 -3.11508 3.11013 -0.06067 -0.01363 3.09875 0.01729 -3.11026 3.13061 0.00306 0.11476 2.18729 -1.94080 -3.04916 -0.97662 1.17847 0.01290 3.14026 -3.09956 0.02780 -0.01803 3.13362 3.10940 -0.02214 -0.79078 1.28755 -2.90287 2.36519 -1.83966 0.25310 0.00308 3.13458 -3.12423 0.00727 3.12827 -1.06045 1.03450 1.04006 3.13451 -1.05371 -1.06234 1.03212 3.12707 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00008 0.00002 0.00000 0.00003 0.00007 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00007 -0.00004 -0.00003 0.00002 -0.00004 0.00003 0.00005 0.00003 0.00002 -0.00001 -0.00007 -0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00009 -0.00001 0.00007 -0.00005 0.00011 -0.00003 0.00004 -0.00002 0.00002 -0.00006 0.00005 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00040 -0.00036 -0.00036 0.00014 0.00013 0.00014 -0.00008 -0.00015 -0.00012 -0.00035 -0.00042 -0.00039 -0.00027 -0.00041 -0.00002 -0.00015 0.00031 0.00044 0.00004 0.00017 0.00028 0.00022 0.00029 0.00030 0.00025 0.00032 0.00029 0.00023 0.00030 -0.00009 -0.00006 0.00004 0.00008 0.00014 0.00003 0.00001 -0.00010 -0.00008 -0.00022 -0.00012 -0.00025 -0.00004 -0.00013 0.00003 -0.00017 -0.00026 -0.00010 -0.00002 -0.00009 0.00009 0.00002 0.00007 0.00012 0.00021 0.00025 -0.00266 -0.00263 -0.00255 -0.00280 -0.00277 -0.00269 -0.00002 -0.00007 0.00005 0.00000 -0.00014 -0.00012 -0.00015 -0.00011 -0.00009 -0.00013 -0.00014 -0.00012 -0.00015 -0.00001 -0.00004 -0.00002 0.00000 -0.00002 -0.00005 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00004 0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00000 -0.00004 0.00004 -0.00001 -0.00004 0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00003 0.00002 -0.00003 0.00002 0.00002 -0.00003 -0.00004 0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00057 -0.00059 -0.00059 0.00011 0.00011 0.00010 -0.00010 -0.00013 -0.00017 0.00004 0.00000 -0.00004 -0.00009 0.00005 -0.00022 -0.00008 -0.00006 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2.08581 2.67199 2.67733 2.10406 2.10058 2.67755 2.06764 2.91308 2.66598 2.07086 2.67972 2.87025 2.67069 2.07050 2.07188 2.88714 2.10157 2.10243 2.07881 2.08342 2.08847 2.09145 2.08552 2.08821 2.08558 2.08540 1.97604 2.03436 2.15531 2.08846 1.97924 1.92887 1.89539 1.90325 1.88858 1.86460 2.10362 2.08724 2.09218 1.88220 1.92274 1.93168 1.91145 1.92250 1.89337 2.11028 2.08037 2.09220 2.13579 2.14694 2.00023 2.08672 2.10030 2.09579 2.07197 2.09835 2.11278 2.10124 2.08824 2.09362 2.10377 2.08663 2.09274 1.87894 1.90724 1.91094 1.93995 1.93972 1.88688 1.94685 1.86373 1.84533 1.93174 1.94113 1.93194 1.94776 1.93299 1.94715 1.86727 1.88618 1.87911 1.92474 1.93193 1.92959 1.89267 1.89331 1.89053 3.02019 -1.17770 0.91618 3.14138 -1.03295 1.03065 -1.40203 2.73797 0.69798 1.63105 -0.51215 -2.55213 2.15874 -0.96491 -0.87872 2.28082 -3.07879 0.08504 -0.04892 3.11492 -1.24908 2.94165 0.86067 0.90820 -1.18425 3.01795 2.93024 0.83779 -1.24319 -3.12512 0.04452 -0.00153 -3.11507 3.11014 -0.06069 -0.01362 3.09873 0.01724 -3.11040 3.13059 0.00295 0.11497 2.18744 -1.94054 -3.04902 -0.97656 1.17865 0.01287 3.14024 -3.09956 0.02781 -0.01800 3.13365 3.10951 -0.02202 -0.79398 1.28435 -2.90598 2.36190 -1.84295 0.24991 0.00309 3.13459 -3.12424 0.00726 3.12798 -1.06073 1.03421 1.03979 3.13427 -1.05397 -1.06262 1.03185 3.12680 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.007850 0.001212 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.258560e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 14 15 15 16 16 16 17 17 17 15 7 14 9 5 6 9 7 18 19 8 10 20 21 11 22 15 12 23 13 16 13 24 25 17 26 27 28 29 30 31 32 33 34 35 1.8622 1.4641 1.4735 1.2591 1.4849 1.4532 1.4095 1.537 1.1024 1.1038 1.414 1.4168 1.1134 1.1116 1.4169 1.0941 1.5415 1.4108 1.0958 1.418 1.5189 1.4133 1.0957 1.0964 1.5278 1.1121 1.1126 1.1001 1.1025 1.1052 1.1068 1.1036 1.105 1.1036 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 5 6 4 4 4 7 7 18 4 4 8 2 2 2 5 5 20 6 6 11 3 3 4 6 6 12 8 8 13 10 10 13 11 11 12 2 2 2 17 17 26 1 1 1 9 9 28 11 11 11 30 30 31 14 14 14 33 33 34 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 6 9 9 7 18 19 18 19 19 8 10 10 5 20 21 20 21 21 11 22 22 4 15 15 12 23 23 13 16 16 13 24 24 12 25 25 17 26 27 26 27 27 9 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 113.213 116.561 123.4892 119.6607 113.4028 110.5161 108.5989 109.0433 108.2116 106.8328 120.5284 119.5922 119.8714 107.8382 110.1623 110.6745 109.5205 110.155 108.4843 120.911 119.1964 119.8731 122.3717 123.0094 114.606 119.5607 120.3395 120.0786 118.7156 120.2284 121.051 120.3929 119.6472 119.9548 120.5362 119.556 119.9053 107.6559 109.278 109.4883 111.1504 111.1377 108.11 111.5471 106.7882 105.7305 110.6779 111.2202 110.6877 111.5993 110.7488 111.5662 106.988 108.0727 107.6612 110.2796 110.6902 110.5587 108.442 108.4784 108.3196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 7 7 7 6 6 6 9 9 9 5 5 9 9 5 5 6 6 4 4 4 18 18 18 19 19 19 4 4 10 10 4 4 8 8 6 6 22 22 3 3 3 4 4 4 6 6 23 23 8 8 16 16 8 8 8 13 13 13 10 10 24 24 2 2 2 26 26 26 27 27 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 7 7 7 14 14 14 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 15 15 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 16 16 13 13 13 13 17 17 17 17 17 17 17 17 5 20 21 17 26 27 7 18 19 7 18 19 8 10 8 10 3 15 3 15 2 20 21 2 20 21 2 20 21 11 22 11 22 12 23 12 23 13 16 13 16 1 28 29 1 28 29 13 24 13 24 12 25 12 25 30 31 32 30 31 32 11 25 11 25 33 34 35 33 34 35 33 34 173.0993 -67.4224 52.5478 179.9737 -59.1974 59.0381 -80.3196 156.8903 40.0084 93.4701 -29.32 -146.2019 123.7073 -55.2642 -50.3334 130.6951 -176.4162 4.8536 -2.8094 178.4604 -71.5792 168.5362 49.2977 52.0204 -67.8642 172.8973 167.8734 47.9888 -71.2496 -179.0586 2.5505 -0.0899 -178.4809 178.1973 -3.4764 -0.781 177.5453 0.9907 -178.2046 179.3708 0.1755 6.5751 125.3225 -111.1998 -174.7037 -55.9563 67.5213 0.7392 179.9234 -177.5915 1.5927 -1.033 179.543 178.1554 -1.2685 -45.3081 73.7712 -166.3223 135.5157 -105.405 14.5015 0.1764 179.5984 -179.0053 0.4167 179.2369 -60.7596 59.2726 59.591 179.5944 -60.3733 -60.8675 59.136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 237.5975999999999 AuxInfo=1/0/N:17,16,14,12,13,10,5,7,8,15,11,6,9,1,4,3,2/CRV:4.3,5.3,6.3,9.3,11.3,12.3,13.3,16.1/rA:35ClOO1NCC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s6;s3s4;s6;s8;s10;s11s12;s2;s1s9;s11;s14;s5;s5;s7;s7;s8;s10;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.619745 0.000000 2.935121 4.685580 0.000000 3.991374 2.864732 2.350917 0.000000 4.644871 2.391867 3.624995 1.496344 0.000000 4.981522 3.514170 2.885635 1.395181 2.514316 0.000000 5.330429 1.421552 4.721530 2.481269 1.520311 3.049666 0.000000 4.965495 4.161150 2.919274 2.416527 3.737938 1.394818 4.088771 0.000000 2.717509 3.539042 1.233322 1.443666 2.526424 2.467956 3.583916 2.901728 0.000000 6.300786 4.166643 4.095408 2.416045 2.930732 1.394898 3.295512 2.415883 3.688781 0.000000 6.275254 5.224131 4.142707 3.690937 4.887695 2.415969 5.069043 1.394810 4.273710 2.789670 0.000000 7.377254 5.228601 5.041105 3.690678 4.301975 2.416063 4.454004 2.789687 4.842756 1.394876 2.415977 0.000000 7.366308 5.683512 5.060346 4.184874 5.114296 2.789692 5.220562 2.415898 5.077431 2.415828 1.394910 1.394738 0.000000 5.725373 1.421083 5.988513 4.174922 3.679510 4.556522 2.350041 5.038697 4.895163 5.029980 5.878173 5.870802 6.252282 0.000000 1.776218 3.398151 2.390400 2.527830 2.923961 3.772790 3.785053 4.210791 1.518969 4.941601 5.604592 6.172606 6.449502 4.714912 0.000000 6.752613 6.244264 4.874101 4.916521 6.201351 3.781903 6.325711 2.500217 5.209801 4.281008 1.491338 3.781581 2.499827 6.774263 6.445066 0.000000 5.525708 2.390154 6.385914 5.016739 4.776870 5.442596 3.676414 5.622456 5.387414 6.157946 6.472950 6.943265 7.084982 1.513880 4.966640 7.100659 0.000000 4.192055 2.661735 3.726576 2.138627 1.092655 3.413795 2.155514 4.521107 2.577777 3.972760 5.775360 5.357030 6.122291 3.987528 2.431377 7.009798 4.907001 0.000000 5.528820 3.352111 4.130310 2.118344 1.094885 2.814617 2.172176 4.183617 3.214037 2.758734 5.174145 4.108511 5.143859 4.508118 3.782562 6.587996 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4.287365 2.596331 3.955821 2.137189 1.102438 3.402963 2.164123 4.538603 2.710817 3.925054 5.791997 5.306853 6.096603 4.028543 2.455568 7.060047 4.865615 0.000000 5.683937 3.366054 4.415591 2.113890 1.103763 2.623848 2.154300 3.897440 3.369939 2.626826 4.863170 3.893701 4.844305 4.588020 3.833674 6.267278 5.786329 1.771554 0.000000 6.156140 2.123022 5.562261 3.464863 2.178455 4.139712 1.113414 4.921227 4.430588 4.579247 5.935342 5.631374 6.227393 2.781765 4.440812 7.046868 4.144330 2.551523 2.410026 0.000000 5.905117 2.128033 4.616002 2.718482 2.185236 2.948813 1.111569 3.351706 3.747954 3.659648 4.303006 4.523829 4.795677 2.672747 4.295982 5.295249 4.083870 3.087082 2.571925 1.805561 0.000000 5.078834 4.163316 2.587623 2.702657 3.865588 2.169290 3.998686 1.094146 2.844399 3.436255 2.179237 3.911041 3.434088 4.798372 4.184736 2.750669 5.487984 4.675726 4.409627 5.061619 3.461215 0.000000 6.508988 5.201441 4.405824 2.707498 2.914364 2.185548 4.046929 3.445021 3.864146 1.095847 3.942777 2.177349 3.442513 6.390096 4.878509 5.460875 7.558986 3.584540 2.213572 4.483541 3.998121 4.342668 0.000000 8.506476 7.031132 5.882199 4.650274 5.088763 3.435701 5.817060 3.912706 5.735541 2.172556 3.449394 1.095664 2.178097 7.949088 7.029694 4.733368 9.209916 5.951168 4.411974 6.242952 5.328146 5.006643 2.502126 0.000000 8.898073 7.487349 5.990418 5.374168 6.164825 3.921205 6.530061 3.433887 6.209334 3.441729 2.178705 2.178168 1.096394 8.113563 7.695140 2.764339 9.248987 7.168770 5.847197 7.174780 5.731953 4.342919 4.344821 2.506975 0.000000 6.010889 2.119000 5.489356 4.391835 4.060001 4.850860 2.704021 4.744245 4.787783 5.888536 5.707888 6.672837 6.594159 1.112101 4.924086 6.187476 2.190221 4.568846 4.793334 3.172619 2.445750 4.280852 6.335014 7.578784 7.453203 0.000000 6.407934 2.122022 6.427666 4.987426 4.140233 5.724507 2.706234 6.001497 5.463201 6.568392 7.045468 7.515399 7.726576 1.112560 5.195161 7.744425 2.190408 4.339824 4.780407 2.568535 2.993602 5.694831 6.735699 8.294825 8.629471 1.801042 0.000000 2.420981 2.219430 3.205275 2.749461 2.726045 4.132686 3.027283 4.728875 2.187259 5.212507 6.143302 6.511712 6.903664 3.452297 1.100064 7.065017 3.581252 2.300614 3.789449 3.771203 3.787873 4.331952 5.243335 7.382344 7.989858 4.073125 4.183262 0.000000 2.407562 3.722029 3.139206 2.842474 2.962067 4.218911 3.986266 5.130118 2.195941 4.987027 6.478147 6.355935 6.992670 5.113464 1.102497 7.584847 5.371887 2.235980 3.721781 4.612640 4.785313 4.997009 4.751016 7.082248 8.078574 5.698250 5.712720 1.811782 0.000000 7.591099 6.211804 5.078220 5.151151 6.106087 4.157083 5.911177 2.783806 5.487326 4.890105 2.182688 4.570110 3.372418 6.380686 6.819587 1.105156 7.119547 7.068209 6.407200 6.807221 5.006367 2.648656 5.971442 5.503241 3.661618 5.495171 7.154263 6.863642 7.638297 0.000000 7.506128 7.089331 4.739219 5.340255 6.567190 4.257050 6.767201 2.957798 5.466787 4.852705 2.173225 4.420975 3.193308 7.540050 6.920516 1.106752 8.199176 7.445808 6.822063 7.737489 6.017249 2.977027 5.918090 5.292221 3.382989 6.801870 8.388827 7.237328 7.652119 1.777921 0.000000 8.774145 7.495680 5.970349 5.925236 6.892819 4.637086 6.919385 3.457194 6.428737 4.888856 2.181105 4.084722 2.677514 7.813162 7.895120 1.103621 8.704448 7.904644 6.937658 7.729849 5.994457 3.805900 5.965768 4.775639 2.434241 6.959386 8.491336 8.078476 8.564318 1.787761 1.784381 0.000000 6.210219 3.393450 6.792966 6.185248 5.812488 6.974193 4.606846 6.883456 6.128969 8.125772 7.962317 9.044636 8.972486 2.173843 5.697316 8.294439 1.105031 5.904702 6.708379 4.881407 4.778070 6.194391 8.470451 9.977527 9.859438 2.531305 2.539554 4.682367 6.475962 7.507109 8.728265 9.143218 0.000000 5.054821 2.685683 6.156624 5.495367 4.979506 6.581524 4.062334 6.806557 5.318612 7.688468 8.066778 8.810213 8.977072 2.178000 4.516379 8.658641 1.103640 4.764551 5.931465 4.296899 4.631252 6.201909 7.839250 9.702376 9.968845 3.108239 2.533973 3.445193 5.125138 8.049881 9.024018 9.588982 1.791847 0.000000 4.523232 2.671491 5.158628 4.949360 4.899663 5.830187 4.051547 5.726202 4.608478 7.108488 6.929286 8.098322 8.021515 2.176266 4.183001 7.303511 1.103546 4.957058 5.929529 4.673864 4.293433 4.934390 7.487250 9.092124 8.969809 2.539774 3.107250 3.290723 5.088897 6.626177 7.574820 8.268188 1.792181 1.789262 0.000000 0.4919942 0.2472403 0.2105110 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= 210 210 210 210 210 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10153 NPrTT= 50496 LenC2= 9105 LenP2D= 29084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.61D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 206 206 206 206 206 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1170.03524761741 -1169.98404377601 0.051203841403 -1170.21473760744 -0.230693831439 -1170.26663020464 -0.051892597196 -1170.38993062980 -0.123300425155 -1170.39219862738 -0.002267997584 -1170.39302283194 -0.000824204561 -1170.39308015177 -0.000057319827 -1170.39308494298 -0.000004791215 -1170.39334762277 -0.000262679786 -1170.39334760891 0.000000013863 -1170.39334784448 -0.000000235579 -1170.39334804726 -0.000000202779 -1170.39334809292 -0.000000045652 -1170.39334809577 -0.000000002853 -1170.39334809588 -0.000000000110 -1170.39334809589 -0.000000000015 -1170.39334810 17 1.166662870098e+03 -5.448181951522e+03 1.761762006974e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754599. IVT= 159004 IEndB= 159004 NGot= 4160749568 MDV= 3895964050 LenX= 3895964050 LenY= 3895917813 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.61619247e-01 2.27062411e+00 8.37141886e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 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 0.009508890 -0.024402032 -0.026178829 0.006262975 -0.027360057 -0.007180467 -0.025469055 -0.023125506 -0.010961732 0.044163428 -0.024729613 0.002311066 -0.013809164 -0.002988062 -0.013606790 -0.000934433 -0.004346798 0.007417095 -0.000227682 0.000382330 0.015431644 -0.001185103 -0.000803278 -0.010917041 0.001967641 0.029970571 0.015748554 -0.007028766 0.010282236 0.013030658 -0.001635989 -0.001726848 -0.007388622 -0.003802197 0.004460740 0.003402429 -0.011200165 0.007467478 0.005357470 0.006693334 0.011382926 -0.015350844 0.001385692 0.022552882 0.020694774 -0.001859372 0.001218089 -0.008269667 0.001522296 -0.005589508 -0.002697124 0.004136927 -0.003710580 -0.002194902 -0.003063214 0.004030101 0.006712282 0.005071516 0.007244079 0.009872990 -0.010537160 0.003637931 0.001111918 0.003333587 -0.003519282 -0.000533022 0.005258258 -0.000561699 0.005154202 -0.002804687 0.003866508 0.004499220 -0.005574303 0.001263885 -0.003481909 -0.009025044 0.007660865 -0.000039012 0.005172771 0.008824008 0.007270356 0.001365111 0.007996617 0.001416894 0.004490756 -0.003179031 0.004798035 0.003273017 -0.003362458 -0.005269984 -0.003198548 -0.006996531 -0.002961150 -0.005521821 0.002113377 -0.001303849 0.001492154 0.005875335 -0.003172039 0.006093539 -0.001755753 0.001202581 -0.004315187 -0.002072923 -0.003925184 0.044163428 0.010432731 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1170.41531323514 -1170.41539130216 -0.000078067019 -1170.41545495881 -0.000063656657 -1170.41545508350 -0.000000124690 -1170.41545508510 -0.000000001593 -1170.41545530002 -0.000000214922 -1170.41545534321 -0.000000043195 -1170.41545534389 -0.000000000673 -1170.41545534393 -0.000000000040 -1170.41545534392 0.000000000008 -1170.41545534 10 1.165562826517e+03 -5.389310088930e+03 1.733120284364e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754599. IVT= 159004 IEndB= 159004 NGot= 4160749568 MDV= 3895964050 LenX= 3895964050 LenY= 3895917813 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= 23005 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 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 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0.19365 0.62541 0.09008 -0.96767 0.39249 0.35379 -0.29282 0.18048 -0.23429 1.13922 -1.57400 -0.45151 -0.11962 0.22747 -0.14016 -0.24157 -0.14129 -0.18138 0.15294 0.21480 0.13619 -0.00634 -0.25573 0.02478 -0.01732 0.02893 -0.09281 0.03692 0.10412 -0.00899 -0.00336 -0.00049 -0.01390 -0.00825 -0.01770 -0.07374 -0.04839 -0.01823 0.00976 -0.02768 -0.11135 -0.02166 0.07003 0.00663 0.00187 -0.00232 -0.00467 -0.00026 -0.00116 -0.00304 1 Cl 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 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 1 Cl 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 0.74383 1.22403 0.97421 1.01161 1.08613 0.92325 1.79904 1.79143 1.79684 0.22792 0.22863 0.22820 0.87278 0.77479 0.84377 0.90566 0.75094 0.84926 1.13238 0.85941 0.94100 0.91844 1.16628 1.13694 1.11084 0.35655 0.38846 0.28738 1.13253 0.85915 0.97602 0.86193 1.24239 1.10005 1.03194 0.37093 0.32262 0.32702 1.15919 0.83103 0.81309 0.75872 0.95023 1.01258 1.11537 0.12386 0.18217 0.32549 1.17429 0.81414 0.72996 0.68219 0.92615 0.83712 0.88139 0.17086 0.08987 0.14208 1.17439 0.81404 0.76220 0.32744 0.80458 0.81520 0.94691 -0.14196 0.20099 -0.20308 1.17443 0.81419 0.74738 0.59200 0.83014 0.90280 0.84981 0.10682 0.10698 0.08712 1.17436 0.81394 0.75186 0.56382 0.92418 0.77217 0.92409 0.11485 0.21786 0.20990 1.17456 0.81416 0.79106 0.21870 0.89104 0.80523 0.77750 0.02406 0.09986 0.13099 1.17436 0.81408 0.74985 0.54556 0.91183 0.78862 0.92319 0.08986 0.25160 0.16480 1.17443 0.81402 0.75903 0.39033 0.90861 0.75518 0.90509 -0.22154 0.19664 -0.14844 1.17441 0.81413 0.75542 0.51842 0.91337 0.76157 0.93070 0.02447 0.24149 0.07025 1.17440 0.81407 0.75171 0.56152 0.92702 0.77389 0.90945 0.19587 0.24989 0.07795 1.17444 0.81424 0.74863 0.58650 0.92516 0.81666 0.83148 0.11956 0.10509 0.07630 1.17434 0.81402 0.71870 0.87683 0.87760 0.85934 0.89003 0.16321 0.17725 0.19151 1.17419 0.81432 0.72332 0.73436 0.92292 0.92870 0.88080 0.22973 0.23677 0.16572 1.17422 0.81436 0.72650 0.68406 0.89289 0.92025 0.90540 0.17070 0.20396 0.18611 0.51458 0.24400 0.51322 0.25538 0.51300 0.28803 0.51169 0.27739 0.51256 0.21975 0.51570 0.24902 0.51608 0.25875 0.51613 0.24945 0.51481 0.28914 0.51515 0.29400 0.49899 0.16500 0.50700 0.22676 0.50927 0.26442 0.50612 0.24900 0.51110 0.26915 0.50782 0.28381 0.50868 0.26348 0.50788 0.25548 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 Cl 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 -0.032324 -0.297679 -0.224586 -0.271732 -0.448044 0.499292 -0.211649 -0.467024 0.272853 -0.413754 0.466648 -0.204235 -0.435778 -0.198058 -0.742835 -0.810830 -0.678473 0.241422 0.231404 0.198967 0.210928 0.267687 0.235280 0.225164 0.234423 0.196048 0.190843 0.336013 0.266239 0.226312 0.244884 0.219747 0.208367 0.227840 0.236642 0.00000 -2.29325309e-01 2.60775909e+00 8.18295651e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5829 6.6283 2.0799 6.9713 -102.7419 -119.2828 -97.6006 8.6059 3.5426 -4.9714 3.7998 -12.7410 8.9412 8.6059 3.5426 -4.9714 -130.1742 95.8172 25.9781 -20.7818 47.4316 1.5542 -29.7683 19.8167 9.6613 -15.2049 -4415.8796 -1906.1286 -1046.6001 149.9820 148.4387 197.4908 8.5496 140.6957 35.6157 -1112.3555 -874.1955 -474.4909 -14.1934 54.1515 39.5242 0 -1170.4154553 5.218E-9 6.132E-6 2.8250782,-9.4726376,6.6475594,6.3982469,2.6338239,-3.6961318 C01 [X(C13H18Cl1N1O2)] -0.2293253 2.6077591 0.8182957 @ 0.000000513 -0.000004676 -0.000009168 -0.000007208 0.000020260 0.000012978 -0.000003483 -0.000002591 -0.000001465 -0.000005731 0.000007342 -0.000007644 0.000000387 -0.000002869 0.000002671 0.000010564 -0.000012282 -0.000003697 0.000018609 -0.000014688 -0.000017386 0.000001185 -0.000001188 0.000007056 0.000004747 -0.000006333 -0.000002886 -0.000013345 0.000003651 0.000005849 -0.000013025 0.000009851 0.000007756 0.000007276 -0.000007866 0.000010834 -0.000000338 0.000000055 0.000001665 -0.000002943 -0.000009536 -0.000008227 -0.000007215 0.000008187 0.000002725 -0.000005025 0.000008542 0.000002684 0.000000833 -0.000001994 -0.000002082 0.000003728 -0.000002339 -0.000001928 0.000003207 0.000002867 -0.000003333 0.000001478 0.000000556 0.000003711 -0.000001723 0.000003997 0.000001327 0.000000923 0.000003256 0.000000074 0.000005613 -0.000001496 0.000002408 0.000003592 0.000000939 0.000005532 0.000003520 0.000004130 0.000005109 -0.000002851 0.000003165 -0.000001122 0.000000647 0.000000479 -0.000001668 0.000000887 0.000000570 -0.000002860 0.000001675 -0.000003598 -0.000002739 -0.000003501 -0.000003312 0.000000394 0.000002328 -0.000003735 -0.000002635 0.000002746 -0.000001704 0.000010485 -0.000003510 0.000000929 -0.000005562 -0.000000886 0.000001654 -0.000005704 -0.000003672 -0.000000224 -0.000003150 237.5975999999999 AuxInfo=1/0/N:17,16,14,12,13,10,5,7,8,15,11,6,9,1,4,3,2/CRV:4.3,5.3,6.3,9.3,11.3,12.3,13.3,16.1/rA:35ClOO1NCC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s6;s3s4;s6;s8;s10;s11s12;s2;s1s9;s11;s14;s5;s5;s7;s7;s8;s10;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000051076 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H18ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.5975999999999 0 1 AuxInfo=1/0/N:17,16,14,12,13,10,5,7,8,15,11,6,9,1,4,3,2/CRV:4.3,5.3,6.3,9.3,11.3,12.3,13.3,16.1/rA:35ClOO1NCC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s6;s3s4;s6;s8;s10;s11s12;s2;s1s9;s11;s14;s5;s5;s7;s7;s8;s10;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26043.inp" -scrdir="/scratch/" chk=000051076-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 000051076 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 35 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 34.9688527 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 3 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 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| 0.000155 0.000041 0.126816 0.029118 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.776985e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1320.2115160454 214 492 214 68 68 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 35 35 35 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 0 237.5975999999999 AuxInfo=1/0/N:17,16,14,12,13,10,5,7,8,15,11,6,9,1,4,3,2/CRV:4.3,5.3,6.3,9.3,11.3,12.3,13.3,16.1/rA:35ClOO1NCC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s6;s3s4;s6;s8;s10;s11s12;s2;s1s9;s11;s14;s5;s5;s7;s7;s8;s10;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.517736 0.000000 2.992896 4.390096 0.000000 4.119703 3.038297 2.339365 0.000000 4.724359 2.425857 3.704116 1.484855 0.000000 5.289968 4.035867 2.810485 1.453225 2.499281 0.000000 5.322516 1.464149 4.515509 2.525881 1.536987 3.255528 0.000000 5.641757 4.478235 2.933615 2.489722 3.616963 1.413968 3.947879 0.000000 2.820027 3.362544 1.259115 1.409538 2.549764 2.475074 3.439028 3.051284 0.000000 6.410143 5.040465 3.968241 2.480442 3.058031 1.416779 3.960893 2.449909 3.620853 0.000000 6.980871 5.740002 4.140237 3.792397 4.808034 2.462772 5.072000 1.416892 4.415092 2.847497 0.000000 7.611649 6.171739 4.924552 3.770127 4.382004 2.443300 5.060371 2.817062 4.817693 1.410778 2.458578 0.000000 7.858427 6.467968 4.995527 4.277807 5.102146 2.824817 5.530221 2.439087 5.136835 2.450511 1.418047 1.413255 0.000000 5.537931 1.473544 5.498736 4.331467 3.773310 5.091715 2.452715 5.240306 4.632707 6.111857 6.355694 7.074802 7.180585 0.000000 1.862164 3.134075 2.465059 2.484472 2.877511 3.843631 3.629458 4.505907 1.541541 4.874286 5.901822 6.178855 6.609701 4.436311 0.000000 7.690993 6.609514 4.929371 5.034697 6.092590 3.851295 6.151086 2.545866 5.420121 4.365989 1.518862 3.855476 2.557280 6.986704 6.870289 0.000000 5.219023 2.423045 5.838708 5.202265 4.836617 6.106411 3.764102 6.143934 5.103785 7.267908 7.325157 8.277209 8.302615 1.527805 4.608276 7.800457 0.000000 4.287365 2.596331 3.955821 2.137189 1.102439 3.402963 2.164123 4.538602 2.710817 3.925054 5.791997 5.306853 6.096602 4.028543 2.455568 7.060047 4.865615 0.000000 5.683937 3.366054 4.415591 2.113890 1.103763 2.623848 2.154300 3.897439 3.369939 2.626826 4.863170 3.893700 4.844305 4.588020 3.833674 6.267277 5.786329 1.771554 0.000000 6.156141 2.123022 5.562262 3.464864 2.178455 4.139712 1.113415 4.921228 4.430588 4.579248 5.935343 5.631374 6.227394 2.781765 4.440812 7.046869 4.144329 2.551523 2.410027 0.000000 5.905117 2.128034 4.616002 2.718482 2.185236 2.948812 1.111568 3.351706 3.747954 3.659648 4.303007 4.523829 4.795677 2.672747 4.295982 5.295249 4.083871 3.087082 2.571925 1.805561 0.000000 5.078834 4.163316 2.587623 2.702656 3.865587 2.169289 3.998685 1.094146 2.844399 3.436255 2.179236 3.911041 3.434088 4.798372 4.184735 2.750669 5.487984 4.675726 4.409627 5.061620 3.461215 0.000000 6.508988 5.201440 4.405823 2.707498 2.914364 2.185548 4.046929 3.445020 3.864146 1.095847 3.942777 2.177349 3.442512 6.390096 4.878508 5.460875 7.558985 3.584540 2.213571 4.483542 3.998120 4.342667 0.000000 8.506475 7.031132 5.882198 4.650274 5.088763 3.435701 5.817059 3.912706 5.735540 2.172556 3.449394 1.095664 2.178097 7.949087 7.029693 4.733367 9.209916 5.951167 4.411974 6.242953 5.328146 5.006643 2.502126 0.000000 8.898073 7.487349 5.990418 5.374167 6.164825 3.921205 6.530061 3.433887 6.209333 3.441729 2.178705 2.178168 1.096394 8.113563 7.695140 2.764338 9.248987 7.168770 5.847197 7.174780 5.731953 4.342918 4.344821 2.506975 0.000000 6.010889 2.118999 5.489356 4.391835 4.060000 4.850859 2.704020 4.744244 4.787782 5.888536 5.707887 6.672836 6.594158 1.112101 4.924086 6.187476 2.190221 4.568845 4.793333 3.172619 2.445749 4.280852 6.335013 7.578783 7.453202 0.000000 6.407934 2.122022 6.427667 4.987426 4.140233 5.724506 2.706234 6.001497 5.463200 6.568392 7.045468 7.515399 7.726577 1.112559 5.195161 7.744425 2.190408 4.339824 4.780408 2.568535 2.993602 5.694831 6.735699 8.294825 8.629471 1.801042 0.000000 2.420981 2.219429 3.205275 2.749461 2.726045 4.132686 3.027283 4.728874 2.187259 5.212507 6.143301 6.511711 6.903663 3.452297 1.100064 7.065016 3.581252 2.300613 3.789448 3.771203 3.787873 4.331951 5.243335 7.382343 7.989857 4.073125 4.183262 0.000000 2.407562 3.722030 3.139206 2.842474 2.962067 4.218912 3.986267 5.130118 2.195941 4.987028 6.478148 6.355935 6.992670 5.113464 1.102497 7.584848 5.371887 2.235980 3.721781 4.612640 4.785314 4.997009 4.751016 7.082248 8.078574 5.698250 5.712720 1.811783 0.000000 7.591100 6.211804 5.078220 5.151151 6.106087 4.157083 5.911177 2.783807 5.487326 4.890106 2.182688 4.570110 3.372419 6.380686 6.819587 1.105157 7.119547 7.068209 6.407199 6.807222 5.006367 2.648656 5.971442 5.503241 3.661618 5.495170 7.154263 6.863641 7.638297 0.000000 7.506129 7.089332 4.739220 5.340255 6.567190 4.257051 6.767202 2.957799 5.466788 4.852706 2.173226 4.420976 3.193309 7.540052 6.920516 1.106753 8.199177 7.445808 6.822064 7.737490 6.017250 2.977028 5.918090 5.292221 3.382989 6.801871 8.388828 7.237328 7.652120 1.777922 0.000000 8.774146 7.495680 5.970349 5.925236 6.892819 4.637086 6.919385 3.457195 6.428737 4.888856 2.181105 4.084722 2.677514 7.813162 7.895120 1.103621 8.704448 7.904645 6.937658 7.729850 5.994457 3.805900 5.965768 4.775638 2.434240 6.959386 8.491337 8.078476 8.564318 1.787762 1.784382 0.000000 6.210220 3.393451 6.792967 6.185249 5.812489 6.974192 4.606846 6.883457 6.128969 8.125773 7.962317 9.044636 8.972486 2.173844 5.697316 8.294440 1.105032 5.904703 6.708379 4.881407 4.778070 6.194391 8.470451 9.977527 9.859437 2.531306 2.539554 4.682368 6.475963 7.507109 8.728266 9.143218 0.000000 5.054820 2.685683 6.156624 5.495367 4.979506 6.581523 4.062334 6.806557 5.318612 7.688468 8.066778 8.810213 8.977072 2.178001 4.516379 8.658642 1.103640 4.764551 5.931465 4.296899 4.631253 6.201909 7.839250 9.702376 9.968845 3.108240 2.533973 3.445193 5.125138 8.049881 9.024019 9.588983 1.791847 0.000000 4.523231 2.671491 5.158628 4.949360 4.899662 5.830186 4.051547 5.726202 4.608477 7.108488 6.929285 8.098322 8.021515 2.176267 4.183000 7.303511 1.103546 4.957058 5.929529 4.673864 4.293433 4.934390 7.487250 9.092123 8.969808 2.539774 3.107250 3.290723 5.088897 6.626176 7.574819 8.268188 1.792182 1.789262 0.000000 C13H18ClNO2 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 0 237.5975999999999 AuxInfo=1/0/N:17,16,14,12,13,10,5,7,8,15,11,6,9,1,4,3,2/CRV:4.3,5.3,6.3,9.3,11.3,12.3,13.3,16.1/rA:35ClOO1NCC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s6;s3s4;s6;s8;s10;s11s12;s2;s1s9;s11;s14;s5;s5;s7;s7;s8;s10;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4919942 0.2472403 0.2105110 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= 10153 NPrTT= 50496 LenC2= 9105 LenP2D= 29084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.61D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 207 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1170.08177197684 -1169.95572035836 0.126051618477 -1170.25149795154 -0.295777593180 -1170.30558653745 -0.054088585912 -1170.40936727871 -0.103780741254 -1170.41452395476 -0.005156676051 -1170.41530093788 -0.000776983119 -1170.41539039832 -0.000089460439 -1170.41539515955 -0.000004761236 -1170.41547076396 -0.000075604409 -1170.41547078129 -0.000000017329 -1170.41547096624 -0.000000184946 -1170.41547108521 -0.000000118977 -1170.41547110894 -0.000000023723 -1170.41547111249 -0.000000003549 -1170.41547111261 -0.000000000126 -1170.41547111260 0.000000000011 -1170.41547111 17 1.165562926514e+03 -5.389310574867e+03 1.733120661195e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 402653184 MDV= 137867738 LenX= 137867738 LenY= 137821501 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605930. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.93D-15 1.00D-09 XBig12= 2.80D+02 6.33D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.93D-15 1.00D-09 XBig12= 6.28D+01 1.49D+00. 105 vectors produced by pass 2 Test12= 9.93D-15 1.00D-09 XBig12= 2.49D-01 6.40D-02. 105 vectors produced by pass 3 Test12= 9.93D-15 1.00D-09 XBig12= 1.25D-04 1.19D-03. 62 vectors produced by pass 4 Test12= 9.93D-15 1.00D-09 XBig12= 1.16D-08 1.46D-05. 3 vectors produced by pass 5 Test12= 9.93D-15 1.00D-09 XBig12= 1.16D-12 1.32D-07. 3 vectors produced by pass 6 Test12= 9.93D-15 1.00D-09 XBig12= 4.44D-16 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 488 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.265 14.013 128.752 -2.706 -7.921 158.341 316.600 32.850 208.362 -6.506 -31.780 306.677 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2314.600S 2017-05-16T07:11:43.000+02:00 -100.67691 -18.77639 -18.73272 -14.04241 -10.00471 -9.96099 -9.95578 -9.95494 -9.95007 -9.94957 -9.91889 -9.91101 -9.91067 -9.90520 -9.90355 -9.89385 -9.89211 -9.15554 -6.98192 -6.96726 -6.96715 -0.95169 -0.94478 -0.86622 -0.77936 -0.76021 -0.71852 -0.70247 -0.68372 -0.67200 -0.63306 -0.62219 -0.58607 -0.56066 -0.55652 -0.53420 -0.49696 -0.47232 -0.46041 -0.44795 -0.43991 -0.42893 -0.42388 -0.41408 -0.39906 -0.39278 -0.38457 -0.37292 -0.36939 -0.36159 -0.35842 -0.34878 -0.34289 -0.34251 -0.33776 -0.32666 -0.32000 -0.31470 -0.31101 -0.30489 -0.28278 -0.24543 -0.23995 -0.23845 -0.22269 -0.22111 -0.20320 -0.19657 -0.04916 -0.03957 -0.01793 -0.01292 0.04194 0.07168 0.07328 0.08189 0.08663 0.09447 0.09782 0.10251 0.11177 0.11450 0.12698 0.13328 0.14158 0.14342 0.14845 0.15501 0.16179 0.16269 0.16763 0.17007 0.17618 0.17689 0.18377 0.18650 0.18914 0.20149 0.20469 0.21767 0.22366 0.24326 0.24713 0.25270 0.25760 0.26031 0.27085 0.27489 0.28400 0.28980 0.30118 0.30589 0.31310 0.31909 0.33100 0.33638 0.34362 0.34810 0.35626 0.36418 0.37524 0.37882 0.38054 0.39174 0.40012 0.40703 0.41129 0.41816 0.42684 0.43584 0.44768 0.45274 0.46688 0.47395 0.48129 0.50121 0.51507 0.52603 0.53093 0.56272 0.60054 0.62234 0.63047 0.63948 0.64510 0.65780 0.67948 0.70128 0.71199 0.72139 0.73453 0.77154 0.78103 0.82177 0.83544 0.84691 0.85867 0.88259 0.88883 0.89366 0.91379 0.91832 0.93816 0.95406 0.95939 0.97289 0.97696 1.00741 1.01551 1.02570 1.04144 1.05041 1.05211 1.07297 1.08044 1.08383 1.10211 1.11054 1.13151 1.13888 1.17673 1.19244 1.21505 1.24175 1.25750 1.27197 1.29456 1.35141 1.38547 1.46402 1.54700 1.68488 1.74234 5.91405 5.92783 5.93709 8.73069 22.30786 22.43184 22.47237 22.52115 22.54108 22.55707 22.58846 22.60756 22.62745 22.63581 22.66022 22.69636 22.78259 31.53912 41.51289 41.56307 217.61245 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 Cl 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 -0.032326 -0.297569 -0.224543 -0.271487 -0.448143 0.499160 -0.211895 -0.467016 0.272565 -0.413610 0.466783 -0.204276 -0.435815 -0.198070 -0.742720 -0.810861 -0.678573 0.241473 0.231427 0.198995 0.210991 0.267666 0.235223 0.225176 0.234429 0.196065 0.190859 0.335959 0.266233 0.226321 0.244892 0.219745 0.208381 0.227869 0.236692 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 Cl O O N C C C C C C C C C C C C C -0.032326 -0.297569 -0.224543 -0.271487 0.024757 0.499160 0.198091 -0.199350 0.272565 -0.178387 0.466783 0.020900 -0.201386 0.188854 -0.140529 -0.119903 -0.005631 0.00000 4.56753071e-01 2.49389451e+00 -1.04660531e+00 2.00264574e+02 1.40127295e+01 1.28751831e+02 -2.70601668e+00 -7.92068093e+00 1.58340514e+02 -6.8578 -2.5431 0.0010 0.0014 0.0016 7.4306 21.6139 31.5699 35.9327 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5668 31.5579 35.9227 46.2125 52.0259 53.8811 73.3257 107.0825 124.8651 147.5995 151.9418 201.5744 212.0234 237.7668 247.2038 260.5848 289.5926 309.9031 378.5573 409.9688 418.1588 442.5615 498.4232 516.1434 534.4327 545.9655 574.1152 627.1621 695.6167 702.1817 747.8324 781.3721 788.8503 813.1972 816.4836 887.4140 901.2107 910.7579 933.7134 937.5971 958.2523 973.1822 989.1379 1001.6619 1030.1876 1049.1921 1067.3747 1080.3568 1098.5758 1106.8574 1120.4075 1138.5844 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