Gaussian 09 GINC-KIMIK2063 CBGUSER 000272495 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 321.11499999999984 0 1 AuxInfo=1/0/N:15,10,11,12,17,19,16,9,13,14,20,18,8,2,1,7,5,6,4,3/E:(2,3,4)(17,18)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.2,17.1,18.1/rA:37ClClSOO1O1N2CCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;s4s8;s8;s8;s8;s4s7;s3;s13;s14;s14;s1s16;s17;s2s18s19;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20137.inp" -scrdir="/scratch/" chk=000272495.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272495 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 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 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 3 3 4 4 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 19 19 18 20 5 6 7 14 9 13 13 9 10 11 12 21 22 23 24 25 26 27 28 29 30 31 15 16 17 32 33 34 18 35 19 36 20 20 37 1.7105 1.7125 1.455 1.4457 1.6993 1.738 1.475 1.3574 1.2982 1.5499 1.539 1.5358 1.5359 1.1016 1.1013 1.0949 1.0963 1.0949 1.0946 1.0944 1.0979 1.0945 1.0945 1.0978 1.4902 1.3964 1.3978 1.1023 1.101 1.1104 1.3985 1.0987 1.3992 1.0969 1.4024 1.3971 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 9 9 9 10 10 11 4 4 4 8 8 21 8 8 8 23 23 24 8 8 8 26 26 27 8 8 8 29 29 30 4 4 7 3 3 16 13 13 13 32 32 33 14 14 18 14 14 19 1 1 16 17 17 20 2 2 18 3 3 3 3 3 3 4 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 7 14 7 14 14 13 13 10 11 12 11 12 12 8 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 7 15 15 16 17 17 32 33 34 33 34 34 18 35 35 19 36 36 16 20 20 20 37 37 18 19 19 118.9368 107.4347 109.2501 108.5322 109.4016 101.9212 118.4107 127.9777 107.1476 109.5449 109.5524 110.1585 110.1494 110.2322 104.5359 107.868 107.8216 113.144 113.1666 109.9021 112.0006 110.7403 112.0172 107.0208 107.7635 107.03 111.93 111.5668 110.7221 107.5117 107.2855 107.6063 111.9341 111.5458 110.7195 107.5048 107.3276 107.5918 120.6983 109.1171 130.1838 119.4712 119.6179 120.9107 111.4051 112.5274 111.2834 106.9569 106.7266 107.6407 119.0145 120.8733 120.1094 120.1448 120.2679 119.5852 119.7964 120.0402 120.1634 119.0962 120.5755 120.3282 119.7122 119.6188 120.669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 14 5 5 6 6 7 7 13 13 13 9 9 3 3 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 4 4 4 7 7 7 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 1 1 16 16 17 17 37 37 3 3 3 3 3 3 3 3 3 4 4 4 4 4 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 14 14 14 14 14 14 9 9 9 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 13 13 13 16 17 16 17 16 17 8 21 22 7 15 4 15 4 21 22 4 21 22 4 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 18 35 18 35 19 36 19 36 1 20 1 20 20 37 20 37 2 19 2 19 2 18 2 18 37.8534 -91.9499 152.6556 16.1784 -163.7046 147.9639 -31.9191 -97.2801 82.8369 -179.2491 -58.5716 60.0701 -1.2158 179.0801 -179.7057 -0.0716 179.9744 62.8745 -62.9698 60.4867 -56.6132 177.5425 -60.5445 -177.6444 56.5112 -60.6474 179.9736 60.5721 58.4453 -60.9336 179.6648 -179.7442 60.8768 -58.5248 62.0691 -177.4053 -57.5858 -55.5506 64.975 -175.2055 -177.3118 -56.7863 63.0332 -62.1377 177.3573 57.5716 55.4812 -65.0238 175.1904 177.2478 56.7428 -63.0429 -99.4812 20.6332 141.5419 80.8518 -159.0338 -38.1251 179.6935 -0.9155 -0.425 178.966 -179.7487 0.7888 0.37 -179.0925 -179.876 0.1515 0.7283 -179.2442 -0.0361 -179.8907 179.4301 -0.4245 0.1285 -179.7946 -179.899 0.1779 179.8418 -0.2351 -0.3033 179.6198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 222 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= 13861 NPrTT= 67629 LenC2= 11364 LenP2D= 34298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.46D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00243 0.00262 0.00284 0.00298 0.00402 0.00561 0.00754 0.01770 0.02084 0.02089 0.02097 0.02108 0.02113 0.02119 0.02123 0.02146 0.02408 0.02687 0.03944 0.04489 0.04748 0.05117 0.05337 0.05452 0.05470 0.05490 0.05542 0.05552 0.05561 0.05576 0.07436 0.07478 0.11024 0.11515 0.12354 0.12675 0.13678 0.14229 0.14663 0.15572 0.15787 0.15859 0.15980 0.16000 0.16001 0.16001 0.16003 0.16004 0.16011 0.16036 0.16050 0.16060 0.16127 0.16285 0.16481 0.18538 0.19744 0.22351 0.22686 0.24070 0.24611 0.24957 0.24992 0.25074 0.25268 0.25384 0.25797 0.27885 0.28264 0.28658 0.28821 0.28955 0.32299 0.32800 0.33452 0.33542 0.33559 0.33606 0.33750 0.33880 0.33958 0.34015 0.34051 0.34107 0.34265 0.34273 0.34298 0.34307 0.34324 0.34513 0.34662 0.34871 0.36862 0.42033 0.42175 0.44171 0.45776 0.45823 0.46191 0.47125 0.53529 0.55485 0.73872 0.91194 RFO step: Lambda=-4.15945237D-08. 1 2 3 0.00146089 0.00000105 0.00000000 0.00000065 0.00000000 0.00000000 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 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 3.41271 3.41259 3.08410 3.08333 3.57820 3.55370 2.83504 2.59778 2.50763 2.91199 2.93468 2.93032 2.93060 2.09013 2.08983 2.09094 2.08836 2.09099 2.09128 2.08905 2.08601 2.09127 2.08869 2.08600 2.85168 2.64861 2.65102 2.08738 2.07765 2.08733 2.66454 2.06776 2.66628 2.06710 2.67298 2.66815 2.06609 2.10104 1.92624 1.88202 1.92747 1.87958 1.70381 2.05325 1.98170 1.86223 1.92368 1.92120 1.91700 1.91575 1.92311 1.88564 1.88174 1.88405 1.95798 1.95581 1.89580 1.94770 1.91780 1.94670 1.88035 1.88869 1.88007 1.94064 1.92482 1.93761 1.88265 1.88709 1.88921 1.93982 1.92432 1.93791 1.88313 1.88718 1.88969 2.05309 1.96773 2.26237 2.05452 2.06587 2.16230 1.91967 1.91910 1.91881 1.91831 1.86949 1.91790 2.05267 2.11258 2.11765 2.05471 2.10630 2.12191 2.06942 2.11736 2.09640 2.09413 2.10592 2.08314 2.11167 2.06540 2.10606 1.16930 -1.19672 3.12905 0.42026 -2.68883 2.71222 -0.39688 -1.57504 1.59906 3.11435 -1.04912 0.99590 0.00197 -3.13841 -3.13672 0.00342 3.13851 1.06672 -1.07132 1.05791 -1.01388 3.13126 -1.06692 -3.13871 1.00643 -1.06440 3.13413 1.05046 1.02053 -1.06413 3.13540 3.13749 1.05283 -1.03083 1.03487 3.12248 -1.06685 -1.01208 1.07553 -3.11379 -3.12462 -1.03701 1.05685 -1.03339 -3.12075 1.06810 1.01135 -1.07602 3.11283 3.12463 1.03727 -1.05707 -2.13004 -0.01517 2.09864 1.01294 3.12781 -1.04157 -3.11810 -0.00176 -0.01096 3.10538 3.11597 -0.00111 0.00904 -3.10804 -3.14042 0.00122 0.02650 -3.11504 0.00265 -3.13861 3.11949 -0.02176 -0.00030 -3.13158 3.14124 0.00996 3.13970 -0.01194 -0.00223 3.12932 -0.00005 -0.00004 -0.00002 0.00010 -0.00003 0.00006 0.00002 -0.00002 0.00000 0.00002 -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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 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-0.00203 -0.00211 -0.00206 -0.00073 -0.00079 -0.00082 0.00032 0.00028 0.00008 0.00013 -0.00034 -0.00025 -0.00027 -0.00030 -0.00022 -0.00024 -0.00035 -0.00026 -0.00028 -0.00023 -0.00023 -0.00024 -0.00019 -0.00019 -0.00020 -0.00024 -0.00023 -0.00025 -0.00043 -0.00042 -0.00040 -0.00043 -0.00043 -0.00041 -0.00038 -0.00037 -0.00035 -0.00012 -0.00014 -0.00011 -0.00012 -0.00014 -0.00011 -0.00020 -0.00021 -0.00019 -0.00091 -0.00084 -0.00091 -0.00096 -0.00090 -0.00097 0.00003 0.00006 -0.00002 0.00001 0.00000 0.00003 0.00006 0.00009 -0.00001 -0.00002 -0.00004 -0.00005 -0.00005 -0.00003 -0.00008 -0.00006 0.00003 0.00002 0.00004 0.00003 0.00000 0.00000 -0.00002 -0.00001 3.41256 3.41247 3.08401 3.08336 3.57832 3.55428 2.83510 2.59774 2.50766 2.91207 2.93466 2.93031 2.93058 2.09012 2.08981 2.09094 2.08837 2.09099 2.09128 2.08905 2.08600 2.09127 2.08869 2.08600 2.85161 2.64855 2.65097 2.08738 2.07766 2.08734 2.66459 2.06776 2.66632 2.06709 2.67300 2.66817 2.06609 2.10108 1.92631 1.88188 1.92744 1.87970 1.70373 2.05329 1.98167 1.86223 1.92373 1.92121 1.91694 1.91574 1.92311 1.88570 1.88166 1.88406 1.95795 1.95584 1.89581 1.94768 1.91782 1.94671 1.88035 1.88869 1.88006 1.94065 1.92481 1.93762 1.88265 1.88706 1.88922 1.93984 1.92437 1.93791 1.88311 1.88718 1.88965 2.05308 1.96775 2.26235 2.05433 2.06589 2.16247 1.91975 1.91914 1.91881 1.91830 1.86946 1.91783 2.05258 2.11257 2.11776 2.05462 2.10642 2.12187 2.06943 2.11737 2.09639 2.09413 2.10592 2.08314 2.11166 2.06539 2.10609 1.16929 -1.19682 3.12887 0.41816 -2.69089 2.71014 -0.39891 -1.57715 1.59699 3.11361 -1.04991 0.99508 0.00229 -3.13814 -3.13665 0.00356 3.13818 1.06647 -1.07159 1.05761 -1.01410 3.13103 -1.06726 -3.13897 1.00615 -1.06463 3.13390 1.05022 1.02034 -1.06431 3.13519 3.13725 1.05260 -1.03108 1.03444 3.12205 -1.06725 -1.01251 1.07511 -3.11420 -3.12500 -1.03738 1.05650 -1.03351 -3.12088 1.06799 1.01122 -1.07615 3.11272 3.12443 1.03705 -1.05726 -2.13095 -0.01602 2.09772 1.01197 3.12691 -1.04253 -3.11807 -0.00170 -0.01098 3.10539 3.11597 -0.00107 0.00910 -3.10795 -3.14043 0.00119 0.02646 -3.11510 0.00260 -3.13864 3.11942 -0.02182 -0.00027 -3.13157 3.14128 0.00999 3.13969 -0.01193 -0.00225 3.12931 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000012 0.006341 0.001461 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.494577e-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 1 2 3 3 3 3 4 4 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 19 19 18 20 5 6 7 14 9 13 13 9 10 11 12 21 22 23 24 25 26 27 28 29 30 31 15 16 17 32 33 34 18 35 19 36 20 20 37 1.8059 1.8059 1.632 1.6316 1.8935 1.8805 1.5002 1.3747 1.327 1.541 1.553 1.5507 1.5508 1.106 1.1059 1.1065 1.1051 1.1065 1.1067 1.1055 1.1039 1.1067 1.1053 1.1039 1.509 1.4016 1.4029 1.1046 1.0994 1.1046 1.41 1.0942 1.4109 1.0939 1.4145 1.4119 1.0933 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 3 9 9 9 10 10 11 4 4 4 8 8 21 8 8 8 23 23 24 8 8 8 26 26 27 8 8 8 29 29 30 4 4 7 3 3 16 13 13 13 32 32 33 14 14 18 14 14 19 1 1 16 17 17 20 2 2 18 3 3 3 3 3 3 4 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 7 14 7 14 14 13 13 10 11 12 11 12 12 8 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 7 15 15 16 17 17 32 33 34 33 34 34 18 35 35 19 36 36 16 20 20 20 37 37 18 19 19 120.3809 110.3655 107.8317 110.436 107.6922 97.621 117.6425 113.5431 106.6978 110.2185 110.0766 109.8358 109.7646 110.1858 108.0395 107.8157 107.9482 112.1841 112.0594 108.6211 111.595 109.8817 111.5377 107.7363 108.2142 107.72 111.1903 110.2839 111.0168 107.8679 108.1224 108.2435 111.1436 110.2555 111.0343 107.8954 108.1274 108.2715 117.6336 112.7424 129.624 117.7153 118.3655 123.8907 109.989 109.9565 109.9395 109.911 107.1139 109.8879 117.6093 121.0421 121.3324 117.7264 120.6819 121.5763 118.5693 121.3159 120.1147 119.9847 120.6602 119.3551 120.9899 118.3389 120.6686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 14 5 5 6 6 7 7 13 13 13 9 9 3 3 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 4 4 4 7 7 7 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 1 1 16 16 17 17 37 3 3 3 3 3 3 3 3 3 4 4 4 4 4 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 14 14 14 14 14 14 9 9 9 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 13 13 13 16 17 16 17 16 17 8 21 22 7 15 4 15 4 21 22 4 21 22 4 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 18 35 18 35 19 36 19 36 1 20 1 20 20 37 20 37 2 19 2 19 2 18 2 66.9961 -68.5668 179.2814 24.0793 -154.0586 155.3987 -22.7393 -90.2429 91.6191 178.4391 -60.1099 57.061 0.1129 -179.8179 -179.7211 0.1961 179.8236 61.1186 -61.3823 60.614 -58.091 179.4081 -61.1298 -179.8348 57.6643 -60.9857 179.5723 60.1871 58.4721 -60.9699 179.6449 179.765 60.323 -59.0622 59.2934 178.9047 -61.126 -57.9878 61.6235 -178.4072 -179.0276 -59.4163 60.5531 -59.2087 -178.8056 61.1974 57.9458 -61.6512 178.3519 179.0281 59.4311 -60.5659 -122.0425 -0.8694 120.243 58.0371 179.2102 -59.6774 -178.6541 -0.101 -0.628 177.9251 178.532 -0.0634 0.5178 -178.0776 -179.9331 0.0698 1.5182 -178.4789 0.1518 -179.8289 178.7338 -1.2469 -0.0172 -179.4266 179.9798 0.5704 179.8914 -0.6839 -0.1277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 321.11499999999984 AuxInfo=1/0/N:15,10,11,12,17,19,16,9,13,14,20,18,8,2,1,7,5,6,4,3/E:(2,3,4)(17,18)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.2,17.1,18.1/rA:37ClClSOO1O1N2CCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;s4s8;s8;s8;s8;s4s7;s3;s13;s14;s14;s1s16;s17;s2s18s19;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.107523 0.000000 5.398706 6.231067 0.000000 7.698837 8.559555 3.937754 0.000000 5.356191 6.853655 1.454956 4.370180 0.000000 6.476949 6.848260 1.445650 4.607029 2.498440 0.000000 6.034956 6.783458 1.699330 2.308041 2.546803 2.557196 0.000000 8.820260 9.235039 5.926237 2.392739 6.571882 6.523548 4.230984 0.000000 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2.208527 1.105892 2.752214 3.515901 2.787193 2.709447 4.789763 4.110714 5.020595 5.471076 5.883759 6.272611 6.447733 1.796519 0.000000 8.836507 9.080834 6.891691 4.130084 7.871030 7.552492 5.082892 2.213782 2.745564 1.106479 2.792624 3.516350 5.123899 6.978661 6.457200 7.385053 7.119002 7.893616 7.650365 8.011232 2.550823 3.121981 0.000000 9.905199 10.545344 7.986462 4.635928 8.721717 8.753321 6.103686 2.190952 3.456953 1.105114 2.786280 2.779632 5.863553 8.279034 7.031781 8.557646 8.616181 9.150967 9.208323 9.453208 3.773168 3.769098 1.786220 0.000000 8.176498 9.011333 6.852312 4.126483 7.505531 7.846214 5.051889 2.213080 2.737993 1.106505 3.516617 2.795185 5.106433 6.923621 6.444301 7.017919 7.365592 7.540531 7.865728 7.939195 3.109263 2.542903 1.792770 1.786056 0.000000 10.120299 10.330632 6.648973 3.322009 7.691299 6.871136 4.906061 2.206768 2.792542 2.781965 1.106659 3.516517 4.421425 7.313898 5.338086 8.075287 7.430759 8.887569 8.313852 8.989762 2.595613 3.820302 2.576810 3.129020 3.806984 0.000000 11.069573 11.644562 7.776880 3.932639 8.557387 8.170590 5.957710 2.194349 3.499687 2.797361 1.105479 2.784616 5.259042 8.565062 6.015426 9.162021 8.878031 10.024481 9.770483 10.299946 3.810212 4.370345 3.151845 2.587866 3.816840 1.788158 0.000000 10.383612 11.043857 6.406830 2.586982 7.159165 6.670981 4.722094 2.202465 2.803516 3.510481 1.103867 2.804365 3.808531 7.464387 4.347958 8.186847 7.846505 9.209333 8.913209 9.532977 3.153914 3.822458 3.807284 3.807171 4.379795 1.789741 1.790155 0.000000 8.681353 10.201293 6.570875 3.325920 6.762523 7.653309 4.848168 2.206302 2.788522 2.779635 3.516119 1.106654 4.390363 7.207578 5.316498 7.254498 8.017724 8.126451 8.812129 8.853765 3.815647 2.584576 3.807513 3.118292 2.578105 4.379798 3.800684 3.827144 0.000000 10.328287 11.577508 7.737921 3.934609 8.084512 8.568569 5.929896 2.193971 3.497781 2.795840 2.784263 1.105286 5.243816 8.512088 6.004290 8.750199 9.172582 9.638365 10.023258 10.230653 4.370752 3.802543 3.813109 2.580046 3.157041 3.800499 2.567862 3.148667 1.788309 0.000000 9.575242 10.972371 6.358979 2.590521 6.576340 7.161411 4.686764 2.202813 2.801766 3.509889 2.804770 1.103863 3.787473 7.402879 4.332436 7.715169 8.184481 8.780280 9.194880 9.457212 3.823435 3.145261 4.380402 3.802314 3.808514 3.827780 3.149208 2.613409 1.789789 1.790310 0.000000 8.468339 9.310230 2.998151 3.150942 3.494605 2.720365 2.909942 5.559363 4.458872 6.869981 5.573219 5.943893 2.153359 4.794639 1.104593 5.758225 5.395889 7.082411 6.795187 7.522201 4.536126 4.856617 6.972711 7.720455 7.179269 5.679600 6.570870 4.847967 6.293362 6.891004 5.281129 0.000000 9.160209 10.340487 4.188635 2.427136 4.366576 4.386597 3.417749 4.650486 3.927312 6.132378 4.655513 4.666463 2.149075 5.904845 1.099445 6.634804 6.665706 7.974713 8.002271 8.572325 4.388648 4.394082 6.482698 6.826004 6.484066 5.085577 5.510061 3.799553 5.102752 5.519451 3.813478 1.804462 0.000000 7.856821 9.315080 3.016976 3.139158 2.706349 3.546405 2.918067 5.530345 4.447762 6.846221 5.928141 5.511847 2.152710 4.803745 1.104566 5.368984 5.794882 6.769066 7.110765 7.522466 4.872637 4.513616 7.180641 7.687321 6.936896 6.298983 6.865691 5.264088 5.610144 6.506089 4.776847 1.777154 1.804184 0.000000 2.916498 4.997597 2.932062 5.639401 2.654891 4.399706 3.634555 7.093419 5.672877 7.515026 8.176210 7.408319 4.683364 2.177943 5.385217 1.094214 3.459635 2.188610 3.935921 3.447624 5.710182 4.921190 7.588791 8.568722 7.001278 8.254875 9.165064 8.161719 6.893856 8.480026 7.370072 5.678822 6.362401 4.959935 0.000000 5.737572 4.962102 2.942408 5.699480 4.401890 2.657072 3.669641 7.181959 5.731255 7.593997 7.576709 8.217708 4.733794 2.174998 5.436173 3.456601 1.093863 3.931966 2.191710 3.446084 5.023828 5.697144 7.123218 8.666131 7.598378 7.105710 8.653713 7.544458 8.241015 9.225101 8.205010 5.006785 6.411270 5.733623 4.348286 0.000000 4.982240 2.876422 5.011667 7.640943 6.186329 5.103901 5.598152 8.637188 7.274750 8.633815 9.221502 9.728972 6.840504 3.410683 7.758598 3.935283 2.181607 3.439845 1.093330 2.168503 6.508390 7.018255 8.036559 9.684767 8.438114 8.674803 10.225117 9.427514 9.581110 10.688953 9.937796 7.466785 8.737232 7.965756 5.029065 2.541353 0.000000 0.3457654 0.1132234 0.0991958 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= 233 235 236 236 236 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 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= 13861 NPrTT= 67629 LenC2= 11178 LenP2D= 33512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.76D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 231 231 233 233 233 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2101.95250692784 -2101.94321825693 0.009288670910 -2102.44217567284 -0.498957415913 -2102.43428720976 0.007888463081 -2102.61631783002 -0.182030620259 -2102.65891744218 -0.042599612155 -2102.66603974340 -0.007122301223 -2102.66729801092 -0.001258267522 -2102.66735597313 -0.000057962211 -2102.66736081456 -0.000004841424 -2102.66736309875 -0.000002284194 -2102.66734245158 0.000020647167 -2102.66734411470 -0.000001663120 -2102.66734329535 0.000000819355 -2102.66734432087 -0.000001025523 -2102.66734433479 -0.000000013918 -2102.66734433523 -0.000000000441 -2102.66734433535 -0.000000000117 -2102.66734433540 -0.000000000049 -2102.66734433540 -0.000000000001 -2102.66734434 20 2.097430064650e+03 -8.965407710867e+03 2.763242689873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221412 IEndB= 221412 NGot= 402653184 MDV= 402515235 LenX= 402515235 LenY= 402448230 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. 9.72844281e-01 -1.47232128e+00 6.10084872e-02 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 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 -0.018399189 -0.005485150 -0.043827156 -0.032371701 -0.033642299 0.000237940 0.030714618 -0.100104902 -0.025459947 0.001793842 -0.003085958 0.001143296 -0.016725300 0.109003515 -0.145620610 -0.010939552 0.073647753 0.172392980 0.031329000 -0.049552806 0.008098102 -0.008523003 -0.004146035 0.003661399 0.009804792 -0.002466167 -0.001562511 0.001948290 -0.002029162 0.000163122 0.001331409 0.005587474 -0.000209024 0.000550438 0.004413328 -0.003296906 0.000770022 0.013658253 -0.006853398 -0.034295234 -0.038583042 -0.004966914 -0.003784131 0.022092320 -0.012958880 0.004412034 0.005899053 -0.009150252 0.005783070 0.000192737 0.016100263 0.015624420 0.009615813 0.025675402 0.002956799 0.002554234 0.005849263 0.018155797 0.016891241 0.004017255 -0.001095497 -0.002643345 0.002221413 -0.001710068 -0.003253760 0.000341017 -0.002266221 0.000840919 0.007394193 0.005848037 -0.002040939 -0.001023763 -0.005611928 -0.002962092 -0.004584732 -0.002659317 -0.001221126 0.007571850 0.005723953 -0.004476468 -0.001632501 0.000640841 0.003698744 -0.001628565 -0.005742783 -0.004741552 -0.003437405 0.006395626 -0.003609978 0.000772974 0.000737430 0.003942704 -0.001228118 -0.001132308 0.000326548 0.003260474 0.000748845 -0.004920692 0.002009822 0.000699944 -0.002564302 0.005039986 0.000108685 -0.000698157 0.002674876 -0.000025966 0.000928153 -0.001754810 -0.000795694 -0.001064857 0.000569864 0.172392980 0.029218233 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2102.75287321191 -2102.75290198703 -0.000028775118 -2102.75289366753 0.000008319494 -2102.75290236612 -0.000008698589 -2102.75290268062 -0.000000314494 -2102.75290271290 -0.000000032286 -2102.75290271655 -0.000000003649 -2102.75290271664 -0.000000000093 -2102.75290271670 -0.000000000055 -2102.75290272 9 2.095330705360e+03 -8.830200671435e+03 2.697325111615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221412 IEndB= 221412 NGot= 402653184 MDV= 402515235 LenX= 402515235 LenY= 402448230 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 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 -100.730171 -100.728832 -88.306475 -18.829473 -18.772691 -18.772460 -14.036535 -10.032858 -10.005142 -10.004844 -9.977757 -9.963707 -9.959625 -9.955894 -9.954790 -9.930860 -9.916984 -9.896580 -9.889234 -9.889086 -9.209065 -9.207704 -7.897533 -7.035263 -7.033968 -7.021061 -7.020284 -7.019633 -7.018923 -5.917154 -5.915958 -5.914703 -1.013913 -0.979797 -0.885241 -0.859157 -0.844139 -0.802169 -0.798492 -0.761013 -0.724017 -0.709094 -0.697404 -0.648519 -0.639593 -0.627472 -0.623594 -0.597165 -0.566538 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 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 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74385 1.22399 0.97494 1.00975 1.09551 0.92165 1.79999 1.79934 1.78784 0.22749 0.22762 0.22836 0.88864 0.87954 0.73533 0.89643 0.88943 0.66014 0.74385 1.22400 0.97488 1.00990 1.09460 0.92170 1.79058 1.79310 1.80353 0.22835 0.22818 0.22693 0.76762 0.79934 0.93708 0.72647 0.77694 0.93865 0.74107 1.22731 0.97850 1.00428 1.14904 0.60729 1.79736 1.79612 1.79644 0.21008 0.20946 0.20788 0.69341 0.68532 0.70577 0.56260 0.46600 0.27673 1.13240 0.85928 0.95435 0.89233 1.13704 1.02019 1.25881 0.34402 0.20486 0.45352 1.13287 0.85890 0.97955 1.01615 1.22052 1.16711 0.87084 0.49809 0.46396 0.31764 1.13287 0.85890 0.97953 1.01596 1.22436 1.09564 0.93865 0.50104 0.42542 0.35416 1.16020 0.82984 0.90496 0.89723 0.86301 0.95942 0.96423 0.11237 0.29693 0.36132 1.17439 0.81403 0.72696 0.48161 0.84107 0.85602 0.86581 0.01457 -0.01212 0.00170 1.17448 0.81402 0.75037 0.64195 0.94218 0.64995 0.97308 0.09025 0.01922 0.23476 1.17427 0.81427 0.72360 0.70815 0.92109 0.86032 0.91930 0.23093 0.13475 0.22185 1.17426 0.81429 0.72434 0.70132 0.89766 0.92426 0.88143 0.18936 0.22432 0.16774 1.17426 0.81429 0.72434 0.70155 0.90627 0.92919 0.86789 0.20087 0.23428 0.14565 1.17459 0.81411 0.80189 0.22965 0.82428 0.90375 0.74033 -0.02989 0.05129 0.17013 1.17444 0.81391 0.75309 0.54726 0.81408 0.81800 0.94298 0.07125 0.09215 -0.03330 1.17414 0.81432 0.72411 0.72193 0.95737 0.84508 0.95350 0.21435 0.12070 0.21759 1.17436 0.81402 0.75502 0.53217 0.83668 0.82202 0.96250 0.07579 0.07105 0.18298 1.17438 0.81408 0.75693 0.53605 0.84317 0.83363 0.93868 0.11043 0.12621 0.11276 1.17445 0.81395 0.74336 0.66049 0.87088 0.85809 0.81934 0.09407 0.12648 -0.11647 1.17439 0.81409 0.75674 0.51432 0.84946 0.83032 0.93256 0.09511 0.10364 0.10128 1.17447 0.81395 0.74640 0.66222 0.79913 0.80872 0.93457 0.09007 0.12408 -0.06390 0.51213 0.25254 0.51184 0.25108 0.51044 0.27668 0.50967 0.26769 0.51037 0.27614 0.51087 0.28405 0.51050 0.27760 0.50952 0.25541 0.51081 0.28351 0.51060 0.27749 0.50953 0.25580 0.49851 0.22508 0.50546 0.24293 0.49823 0.22354 0.50111 0.18915 0.50511 0.20234 0.50880 0.22010 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 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 0.010146 0.014300 0.885341 -0.256804 -0.525636 -0.526544 -0.349506 0.235967 -0.290270 -0.708525 -0.698982 -0.698594 0.319865 0.006128 -0.743080 -0.226600 -0.246314 -0.044641 -0.171901 -0.089717 0.235325 0.237075 0.212884 0.222639 0.213492 0.205082 0.211904 0.235070 0.205680 0.211903 0.234674 0.276409 0.251607 0.278236 0.309735 0.292552 0.271100 0.00000 1.34519010e+00 -1.30187503e+00 6.05881994e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4191 -3.3090 1.5400 5.0012 -134.7112 -151.8878 -140.0830 0.5479 -6.2866 -1.3938 7.5161 -9.6605 2.1443 0.5479 -6.2866 -1.3938 217.5598 8.1003 50.2847 101.4506 15.2003 34.1165 36.5907 -4.2297 8.5075 0.6844 -10453.4148 -2954.6805 -1133.2943 -383.2698 -240.1449 -158.4936 -53.1691 -193.4639 -37.0047 -2154.2794 -1901.0573 -714.3944 -37.5784 -60.7879 -61.1683 0 -2102.7529027 9.706E-9 2.286E-5 5.5880434,-7.1823145,1.5942711,0.4073275,-4.6739441,-1.0362659 C01 [X(C13H17Cl2N1O3S1)] 1.3451901 -1.301875 0.605882 @ 0.000019434 0.000018299 0.000048228 0.000031536 0.000026544 -0.000002725 0.000073327 -0.000021082 -0.000106023 -0.000028121 0.000036253 0.000004702 -0.000001182 -0.000018964 0.000013940 -0.000004298 0.000060214 0.000079069 -0.000019652 0.000023983 0.000004346 0.000008597 -0.000004989 0.000000533 -0.000013460 -0.000019755 -0.000005503 0.000005100 0.000005170 -0.000002516 0.000003785 -0.000005513 -0.000005838 -0.000004626 -0.000002684 0.000003648 0.000024790 -0.000005326 -0.000007493 -0.000071034 -0.000064555 0.000009092 -0.000010253 -0.000020524 0.000007150 0.000011675 0.000023466 0.000007249 0.000026423 0.000009457 0.000003879 -0.000025688 -0.000027843 -0.000065980 0.000002702 0.000000706 -0.000004392 -0.000040421 -0.000036181 0.000024612 0.000004881 0.000002084 -0.000002648 -0.000000247 0.000004015 0.000003167 0.000001312 0.000001587 0.000001806 0.000002477 -0.000001041 0.000000311 0.000001378 0.000001351 0.000000504 0.000000682 0.000004239 0.000001765 -0.000000793 0.000001070 0.000000625 -0.000001019 0.000001975 -0.000000233 -0.000001435 -0.000001937 -0.000001423 0.000002033 0.000001669 -0.000003726 0.000002293 -0.000000468 -0.000001861 -0.000000954 0.000005603 -0.000006138 0.000001221 0.000003123 -0.000003516 0.000001012 0.000003546 -0.000000864 0.000001403 0.000000265 0.000001673 -0.000003599 -0.000002719 0.000002197 0.000000717 -0.000001038 0.000002385 321.11499999999984 AuxInfo=1/0/N:15,10,11,12,17,19,16,9,13,14,20,18,8,2,1,7,5,6,4,3/E:(2,3,4)(17,18)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.2,17.1,18.1/rA:37ClClSOO1O1N2CCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;s4s8;s8;s8;s8;s4s7;s3;s13;s14;s14;s1s16;s17;s2s18s19;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000272495 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H17Cl2NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.11499999999984 0 1 AuxInfo=1/0/N:15,10,11,12,17,19,16,9,13,14,20,18,8,2,1,7,5,6,4,3/E:(2,3,4)(17,18)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.2,17.1,18.1/rA:37ClClSOO1O1N2CCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;s4s8;s8;s8;s8;s4s7;s3;s13;s14;s14;s1s16;s17;s2s18s19;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21196.inp" -scrdir="/scratch/" chk=000272495-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 000272495 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 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 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000200 0.000052 0.092338 0.027990 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.052910e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1934.7919096411 258 584 258 88 88 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 0 321.11499999999984 AuxInfo=1/0/N:15,10,11,12,17,19,16,9,13,14,20,18,8,2,1,7,5,6,4,3/E:(2,3,4)(17,18)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.2,17.1,18.1/rA:37ClClSOO1O1N2CCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;s4s8;s8;s8;s8;s4s7;s3;s13;s14;s14;s1s16;s17;s2s18s19;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.282947 0.000000 5.576037 6.455144 0.000000 8.046828 9.044879 4.015980 0.000000 5.524364 7.121008 1.632037 4.638254 0.000000 6.816584 7.110392 1.631626 4.654242 2.831825 0.000000 6.102737 6.990072 1.893502 2.311454 2.898234 2.899140 0.000000 8.940538 9.773886 6.093923 2.461115 6.786388 6.815122 4.206572 0.000000 7.654897 8.479649 4.583951 1.500241 5.366169 5.375482 2.690580 1.540960 0.000000 8.899858 9.529374 6.929855 3.808189 7.708905 7.728797 5.060292 1.552966 2.482222 0.000000 10.156934 10.709559 6.690576 2.928165 7.526166 7.073008 4.884600 1.550658 2.535889 2.539788 0.000000 9.352037 10.637790 6.645939 2.931036 6.989367 7.525215 4.851282 1.550805 2.533816 2.538799 2.543452 0.000000 7.295633 8.316970 2.711738 1.374687 3.363816 3.379021 1.326983 3.746534 2.460522 4.936993 4.214537 4.195914 0.000000 4.067283 4.574919 1.880536 5.143658 2.842466 2.839643 2.840111 6.723513 5.194103 7.175747 7.496164 7.436520 4.078413 0.000000 8.203852 9.344522 3.099245 2.402271 3.345777 3.373056 2.567535 4.846230 3.800868 6.204938 5.048081 5.034975 1.509043 4.854384 0.000000 2.772180 4.119926 2.820019 5.762809 3.102789 4.078411 3.581821 7.148054 5.678682 7.471883 8.143829 7.682544 4.798554 1.401586 5.615945 0.000000 4.644420 4.092808 2.830400 5.800427 4.082862 3.108033 3.606471 7.201673 5.715615 7.520134 7.810500 8.141030 4.830918 1.402861 5.648032 2.474924 0.000000 1.805928 2.809327 4.132118 6.901770 4.486421 5.206577 4.771734 7.997853 6.592194 8.081263 9.039933 8.614406 6.048560 2.405064 6.968205 1.410013 2.838595 0.000000 4.128871 2.770438 4.141089 6.935618 5.208658 4.494691 4.792795 8.048381 6.626756 8.128615 8.746051 9.025346 6.076511 2.408431 6.995874 2.842145 1.410934 2.455943 0.000000 2.813809 1.805863 4.649587 7.413684 5.368038 5.371575 5.268812 8.406249 7.012351 8.383889 9.309253 9.233712 6.590572 2.769318 7.560165 2.447498 2.444479 1.414481 1.411924 0.000000 7.540952 7.937415 4.443447 2.118829 5.520377 5.036336 2.640278 2.210201 1.106049 2.751893 2.795235 3.515516 2.728823 4.848327 4.123088 5.503595 5.112101 6.311194 5.978666 6.515986 0.000000 6.773474 7.877249 4.400164 2.120436 5.000370 5.482866 2.601388 2.208527 1.105892 2.752214 3.515901 2.787192 2.709447 4.789763 4.110713 5.020594 5.471077 5.883759 6.272611 6.447733 1.796519 0.000000 8.836508 9.080835 6.891692 4.130084 7.871030 7.552492 5.082893 2.213782 2.745565 1.106479 2.792624 3.516350 5.123899 6.978661 6.457200 7.385053 7.119002 7.893616 7.650365 8.011232 2.550823 3.121982 0.000000 9.905199 10.545344 7.986462 4.635928 8.721717 8.753321 6.103686 2.190952 3.456953 1.105114 2.786280 2.779632 5.863553 8.279034 7.031780 8.557646 8.616181 9.150967 9.208323 9.453208 3.773168 3.769098 1.786220 0.000000 8.176498 9.011333 6.852312 4.126483 7.505530 7.846213 5.051889 2.213080 2.737993 1.106505 3.516617 2.795185 5.106433 6.923622 6.444300 7.017919 7.365593 7.540531 7.865728 7.939195 3.109262 2.542903 1.792770 1.786056 0.000000 10.120299 10.330633 6.648973 3.322009 7.691299 6.871136 4.906061 2.206768 2.792542 2.781965 1.106659 3.516517 4.421425 7.313899 5.338086 8.075287 7.430759 8.887569 8.313853 8.989762 2.595613 3.820302 2.576810 3.129021 3.806984 0.000000 11.069573 11.644563 7.776881 3.932638 8.557387 8.170590 5.957711 2.194349 3.499686 2.797361 1.105479 2.784616 5.259042 8.565062 6.015426 9.162020 8.878031 10.024481 9.770483 10.299946 3.810212 4.370345 3.151844 2.587866 3.816840 1.788158 0.000000 10.383612 11.043858 6.406831 2.586982 7.159165 6.670981 4.722095 2.202465 2.803516 3.510481 1.103867 2.804364 3.808531 7.464387 4.347958 8.186847 7.846505 9.209333 8.913209 9.532977 3.153915 3.822458 3.807283 3.807171 4.379795 1.789741 1.790154 0.000000 8.681352 10.201293 6.570875 3.325920 6.762522 7.653309 4.848168 2.206302 2.788522 2.779634 3.516119 1.106654 4.390363 7.207578 5.316498 7.254497 8.017724 8.126451 8.812128 8.853764 3.815646 2.584575 3.807512 3.118291 2.578104 4.379798 3.800684 3.827144 0.000000 10.328287 11.577508 7.737921 3.934609 8.084511 8.568569 5.929896 2.193971 3.497781 2.795840 2.784263 1.105286 5.243816 8.512088 6.004289 8.750198 9.172582 9.638365 10.023258 10.230652 4.370751 3.802543 3.813109 2.580045 3.157041 3.800499 2.567862 3.148667 1.788309 0.000000 9.575243 10.972372 6.358980 2.590522 6.576339 7.161412 4.686765 2.202813 2.801766 3.509889 2.804771 1.103862 3.787474 7.402880 4.332436 7.715169 8.184482 8.780281 9.194880 9.457212 3.823435 3.145261 4.380402 3.802314 3.808514 3.827780 3.149208 2.613410 1.789789 1.790309 0.000000 8.468339 9.310230 2.998151 3.150942 3.494605 2.720365 2.909942 5.559363 4.458872 6.869981 5.573219 5.943892 2.153358 4.794639 1.104594 5.758225 5.395889 7.082411 6.795187 7.522201 4.536126 4.856616 6.972710 7.720455 7.179269 5.679600 6.570870 4.847968 6.293362 6.891003 5.281129 0.000000 9.160209 10.340487 4.188634 2.427136 4.366575 4.386597 3.417749 4.650486 3.927312 6.132377 4.655513 4.666462 2.149074 5.904844 1.099445 6.634804 6.665706 7.974712 8.002271 8.572324 4.388647 4.394081 6.482698 6.826004 6.484066 5.085577 5.510061 3.799554 5.102752 5.519451 3.813478 1.804462 0.000000 7.856821 9.315080 3.016976 3.139159 2.706349 3.546405 2.918067 5.530346 4.447762 6.846222 5.928141 5.511847 2.152710 4.803745 1.104566 5.368984 5.794883 6.769066 7.110765 7.522466 4.872637 4.513616 7.180641 7.687322 6.936896 6.298983 6.865691 5.264088 5.610144 6.506089 4.776847 1.777154 1.804184 0.000000 2.916498 4.997598 2.932062 5.639401 2.654891 4.399706 3.634554 7.093419 5.672877 7.515026 8.176210 7.408319 4.683365 2.177943 5.385216 1.094214 3.459635 2.188611 3.935921 3.447624 5.710182 4.921190 7.588791 8.568721 7.001278 8.254875 9.165064 8.161719 6.893856 8.480026 7.370072 5.678821 6.362401 4.959935 0.000000 5.737573 4.962102 2.942408 5.699480 4.401890 2.657071 3.669640 7.181959 5.731255 7.593997 7.576708 8.217707 4.733794 2.174998 5.436172 3.456601 1.093863 3.931966 2.191711 3.446084 5.023828 5.697143 7.123218 8.666130 7.598378 7.105710 8.653713 7.544458 8.241014 9.225100 8.205010 5.006785 6.411270 5.733623 4.348286 0.000000 4.982241 2.876423 5.011668 7.640943 6.186329 5.103901 5.598152 8.637188 7.274750 8.633815 9.221502 9.728971 6.840504 3.410683 7.758598 3.935284 2.181607 3.439846 1.093330 2.168504 6.508391 7.018255 8.036559 9.684767 8.438114 8.674803 10.225117 9.427514 9.581110 10.688952 9.937796 7.466785 8.737232 7.965756 5.029066 2.541353 0.000000 C13H17Cl2NO3S 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 0 321.11499999999984 AuxInfo=1/0/N:15,10,11,12,17,19,16,9,13,14,20,18,8,2,1,7,5,6,4,3/E:(2,3,4)(17,18)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.2,17.1,18.1/rA:37ClClSOO1O1N2CCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;s4s8;s8;s8;s8;s4s7;s3;s13;s14;s14;s1s16;s17;s2s18s19;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3457654 0.1132234 0.0991958 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= 13861 NPrTT= 67629 LenC2= 11178 LenP2D= 33512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.76D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 233 233 233 233 233 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2102.01796652179 -2101.18153265430 0.836433867487 -2101.71436994342 -0.532837289117 -2101.53258276980 0.181787173617 -2102.67664141767 -1.144058647867 -2102.53626477248 0.140376645189 -2102.71229557208 -0.176030799601 -2102.74740103720 -0.035105465116 -2102.75217042090 -0.004769383703 -2102.75271631496 -0.000545894059 -2102.75279932062 -0.000083005663 -2102.75280634716 -0.000007026533 -2102.75288617291 -0.000079825754 -2102.75288430628 0.000001866629 -2102.75288663495 -0.000002328672 -2102.75288762129 -0.000000986341 -2102.75288793229 -0.000000310994 -2102.75288794355 -0.000000011264 -2102.75288794525 -0.000000001702 -2102.75288794550 -0.000000000246 -2102.75288794548 0.000000000023 -2102.75288794549 -0.000000000010 -2102.75288795 22 2.095330752570e+03 -8.830200613872e+03 2.697325063716e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221836 IEndB= 221836 NGot= 402653184 MDV= 402514811 LenX= 402514811 LenY= 402447806 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= 402652552 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= 690000000 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= 1.50D-14 1.00D-09 XBig12= 4.04D+02 8.41D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 2.67D+02 3.75D+00. 111 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 9.25D-01 1.87D-01. 111 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.01D-03 3.36D-03. 80 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 2.29D-07 5.07D-05. 13 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 2.17D-11 4.79D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 5.21D-15 7.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 540 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.724 -30.904 189.834 -1.272 -3.640 181.997 409.390 -61.455 350.818 6.824 -17.846 410.941 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3718.800S 2018-03-14T14:03:30.000+01:00 -100.73018 -100.72883 -88.30647 -18.82947 -18.77268 -18.77246 -14.03652 -10.03285 -10.00514 -10.00484 -9.97776 -9.96371 -9.95963 -9.95590 -9.95479 -9.93087 -9.91698 -9.89658 -9.88924 -9.88908 -9.20907 -9.20770 -7.89753 -7.03527 -7.03397 -7.02107 -7.02029 -7.01963 -7.01892 -5.91715 -5.91595 -5.91470 -1.01391 -0.97979 -0.88524 -0.85916 -0.84413 -0.80217 -0.79849 -0.76102 -0.72402 -0.70909 -0.69740 -0.64852 -0.63959 -0.62747 -0.62360 -0.59717 -0.56654 -0.52986 -0.50527 -0.49161 -0.47345 -0.46974 -0.45118 -0.44699 -0.44056 -0.43113 -0.42274 -0.41406 -0.41222 -0.40214 -0.39596 -0.39089 -0.38086 -0.38042 -0.37482 -0.36372 -0.34992 -0.34140 -0.33727 -0.32722 -0.32267 -0.32199 -0.32013 -0.30475 -0.30199 -0.29795 -0.29356 -0.28693 -0.28255 -0.26790 -0.26240 -0.25823 -0.25034 -0.24745 -0.23868 -0.23841 -0.10329 -0.09174 -0.08253 -0.06765 -0.06269 -0.02978 -0.01640 0.00341 0.02560 0.03868 0.05977 0.06566 0.10132 0.10249 0.10530 0.10635 0.11788 0.12152 0.12800 0.13053 0.13602 0.14521 0.14846 0.15066 0.15552 0.15744 0.16569 0.16823 0.17365 0.17809 0.18513 0.18638 0.19626 0.20350 0.21692 0.22307 0.23152 0.24246 0.24494 0.25089 0.26387 0.26854 0.27857 0.28168 0.28497 0.28662 0.29521 0.30193 0.30775 0.31284 0.31508 0.32324 0.34378 0.34558 0.34659 0.35505 0.36172 0.36410 0.36718 0.37225 0.37663 0.37773 0.37847 0.39190 0.39777 0.40584 0.41347 0.43324 0.45201 0.45664 0.48012 0.48770 0.49862 0.50434 0.50562 0.50813 0.52494 0.54025 0.55643 0.57406 0.58559 0.58954 0.59184 0.59735 0.63075 0.63127 0.66664 0.67356 0.67548 0.69910 0.70311 0.71289 0.71515 0.73813 0.76340 0.77378 0.78406 0.80161 0.81811 0.83103 0.83336 0.84929 0.85379 0.88138 0.91527 0.92953 0.93962 0.94631 0.95004 0.95801 0.97586 0.98331 1.02044 1.02939 1.04651 1.05025 1.05383 1.10031 1.10797 1.11559 1.12040 1.14087 1.14102 1.15199 1.15557 1.18266 1.19520 1.23211 1.25502 1.27241 1.28129 1.30378 1.30507 1.34657 1.37597 1.39330 1.56092 1.70951 5.06524 5.09875 5.20075 5.83310 5.83552 5.86979 5.87400 5.89764 5.93491 7.38030 8.72416 8.88567 22.22185 22.37357 22.47243 22.47920 22.53141 22.58984 22.59798 22.60958 22.63017 22.63265 22.64540 22.66733 22.73824 31.47640 41.41080 41.44157 41.49455 191.62871 217.61601 217.79882 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 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 0.010146 0.014297 0.885242 -0.256875 -0.525613 -0.526510 -0.349434 0.235847 -0.290136 -0.708405 -0.698944 -0.698542 0.319870 0.006102 -0.743072 -0.226591 -0.246352 -0.044659 -0.171869 -0.089713 0.235340 0.237044 0.212871 0.222600 0.213490 0.205075 0.211888 0.235064 0.205652 0.211893 0.234648 0.276398 0.251607 0.278230 0.309751 0.292571 0.271089 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 18 19 20 Cl Cl S O O O N C C C C C C C C C C C C C 0.010146 0.014297 0.885242 -0.256875 -0.525613 -0.526510 -0.349434 0.235847 0.182247 -0.059444 -0.046917 -0.046350 0.319870 0.006102 0.063163 0.083159 0.046219 -0.044659 0.099220 -0.089713 0.00000 -1.26258027e+00 -1.37885933e+00 -6.13722622e-01 2.63723734e+02 -3.09044779e+01 1.89833741e+02 -1.27168857e+00 -3.64040776e+00 1.81996885e+02 -5.6380 0.0015 0.0024 0.0032 1.7121 3.3441 12.6435 18.1149 23.6107 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2140 18.0077 23.5531 28.0214 65.2593 76.0866 91.6623 102.3008 112.7358 125.5775 149.3766 162.4780 164.6000 175.6586 194.4277 207.2433 217.0584 232.7435 239.4502 243.5565 281.8854 296.2738 321.9644 330.1918 333.2212 371.7780 380.5332 400.2873 405.9196 433.7629 438.6679 452.0406 468.4568 509.6803 544.4299 556.1488 565.5864 650.3435 651.7033 702.7631 747.1149 749.1440 805.2960 827.7486 871.9485 895.7807 907.1608 910.0999 930.8390 931.9016 934.2119 946.9547 955.3410 963.2443 994.5732 1014.9463 1026.6555 1045.6896 1055.5670 1066.3661 1115.8365 1136.4114 1178.3118 1222.7584 1237.4830 1254.5030 1276.0521 1283.9720 1354.0589 1363.5825 1374.4499 1374.4941 1376.2627 1394.7921 1405.2906 1432.8194 1452.1037 1455.4193 1456.0099 1464.3130 1465.8749 1468.5772 1481.0973 1482.1833 1498.2817 1506.9777 1564.9207 1584.7852 2970.6135 2975.9316 2980.1703 2998.2489 3000.7569 3063.4085 3064.9132 3070.8677 3073.7587 3077.3712 3086.8234 3087.0092 3091.5756 3135.8178 3164.2249 3165.9141 3181.6428 6.7420 3.3170 5.9109 5.5700 3.1278 5.7088 5.2337 1.1042 5.2400 7.6203 5.6074 1.1307 5.8708 8.6014 7.0989 2.7358 10.7286 1.1174 9.5167 1.0860 2.8153 5.9526 2.3747 6.5321 5.6065 3.2234 5.3702 5.5110 2.2777 6.8079 3.7848 5.3921 3.2468 4.7770 6.3189 3.5227 6.0561 6.6000 6.9801 3.9808 4.6459 5.4487 13.7051 1.3425 6.1124 1.4303 1.8052 2.3939 1.6992 17.2791 1.3960 1.2108 3.0195 1.3577 8.3772 1.8080 1.4778 1.4297 1.5370 2.2291 3.4775 1.3140 1.3339 2.6140 1.2991 3.4883 3.3089 1.9500 1.5299 3.2854 5.2779 1.3469 1.2084 1.2002 1.2222 2.4001 1.0799 1.0435 1.0463 1.0731 1.1085 1.0463 1.0574 1.0622 1.0764 5.6275 6.8498 8.7867 1.0352 1.0356 1.0368 1.0562 1.0370 1.1030 1.1017 1.0995 1.1027 1.0985 1.0976 1.0996 1.0991 1.1008 1.0891 1.0930 1.0975 0.0006 0.0006 0.0019 0.0026 0.0078 0.0195 0.0259 0.0068 0.0392 0.0708 0.0737 0.0176 0.0937 0.1564 0.1581 0.0692 0.2978 0.0357 0.3215 0.0380 0.1318 0.3079 0.1450 0.4196 0.3668 0.2625 0.4582 0.5203 0.2211 0.7547 0.4291 0.6492 0.4198 0.7311 1.1035 0.6420 1.1414 1.6447 1.7467 1.1583 1.5279 1.8017 5.2365 0.5420 2.7381 0.6762 0.8753 1.1683 0.8674 8.8412 0.7178 0.6397 1.6237 0.7422 4.8823 1.0973 0.9177 0.9211 1.0090 1.4934 2.5511 0.9998 1.0911 2.3027 1.1721 3.2345 3.1745 1.8940 1.6527 3.5992 5.8745 1.4993 1.3486 1.3757 1.4221 2.9031 1.3416 1.3023 1.3068 1.3556 1.4034 1.3295 1.3666 1.3748 1.4237 7.5297 9.8835 13.0021 5.3825 5.4038 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