Gaussian 09 GINC-KIMIK2035 CBGUSER 000298966 EM64L-G09RevD.01 20-Apr-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 432.04839999999984 0 1 AuxInfo=1/0/N:21,22,18,19,16,17,13,14,20,15,24,25,23,1,2,3,4,9,12,11,10,8,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(16,17)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,19.2,20.2,21.2,23.1,24.1/rA:38ClClClClSO1O1NNN2N2N2CCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;;;;;s8;s8;s5;s1s13;s2s14;s15;s15;s9;s18s20;s19s20;s9s10s11;s3s11s12;s4s10s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s19;s21;s22;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24581.inp" -scrdir="/scratch/" chk=000298966.chk nprocshared=4 mem=7GB #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 000298966 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 35 35 35 35 32 16 16 14 14 14 14 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 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 3 3 3 3 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 5 5 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 16 17 24 25 6 7 8 15 13 14 20 23 38 23 25 23 24 24 25 16 26 27 17 28 29 18 19 30 31 32 33 21 34 22 35 21 22 36 37 1.7906 1.7846 1.7028 1.703 1.4488 1.4489 1.7281 1.7285 1.4778 1.4806 1.4294 1.3862 1.0353 1.4006 1.3584 1.3836 1.3682 1.3675 1.376 1.5334 1.1178 1.1157 1.5287 1.1239 1.1195 1.4 1.398 1.1148 1.1057 1.1085 1.1066 1.3917 1.0968 1.3956 1.0989 1.416 1.4032 1.0887 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 6 6 6 7 7 8 5 5 13 20 20 23 23 23 24 8 8 8 16 16 26 8 8 8 17 17 28 5 5 18 1 1 1 13 13 30 2 2 2 14 14 32 15 15 21 15 15 22 9 9 21 18 18 20 19 19 20 9 9 10 3 3 11 4 4 10 5 5 5 5 5 5 8 8 8 9 9 9 10 11 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 7 8 15 8 15 15 13 14 14 23 38 38 25 24 25 16 26 27 26 27 27 17 28 29 28 29 29 18 19 19 13 30 31 30 31 31 14 32 33 32 33 33 21 34 34 22 35 35 21 22 22 20 36 36 20 37 37 10 11 11 11 12 12 10 12 12 121.2262 108.8886 108.0503 105.4469 109.4164 102.1523 118.3078 119.0113 117.7729 128.5624 116.5207 114.9168 115.7482 115.6222 115.0058 114.0641 108.0041 109.5439 109.6644 109.9653 105.2065 117.0148 108.5908 107.1651 109.4388 107.9194 106.1695 119.9497 120.1717 119.8668 107.5593 108.299 108.1735 112.8022 113.198 106.6354 111.0355 107.1975 107.6394 110.3838 112.7276 107.6272 120.4301 120.0947 119.4728 120.7365 120.0633 119.1974 115.2443 124.3188 120.4358 119.3328 119.5705 121.0962 119.1911 119.2103 121.598 114.1682 122.8001 123.0313 116.9728 117.593 125.4342 117.6606 117.1809 125.1585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 6 6 7 7 15 15 6 6 7 7 8 8 5 5 5 14 14 14 5 5 5 13 13 13 23 23 38 38 20 20 38 38 25 25 23 23 24 24 23 23 25 25 24 24 8 8 8 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 5 5 19 19 5 5 18 18 15 15 34 34 15 15 35 35 9 9 22 22 9 9 21 21 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 8 8 8 8 8 8 15 15 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 20 20 20 20 23 23 23 23 23 23 25 25 23 23 24 24 24 24 25 25 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 13 14 13 14 13 14 18 19 18 19 18 19 16 26 27 16 26 27 17 28 29 17 28 29 21 22 21 22 10 11 10 11 9 11 4 12 9 10 3 12 3 11 4 10 1 30 31 1 30 31 1 30 31 2 32 33 2 32 33 2 32 33 21 34 21 34 22 35 22 35 20 36 20 36 20 37 20 37 18 36 18 36 19 37 19 37 -41.4828 113.1927 -173.0121 -18.3366 72.6386 -132.6859 -163.6596 15.0871 -29.7915 148.9552 81.6026 -99.6507 63.2513 -58.9333 -173.0147 -91.7387 146.0767 31.9953 -107.6122 16.833 131.1261 47.1976 171.6428 -74.0641 -177.1062 3.2777 2.8671 -176.749 -179.9073 0.3209 0.1191 -179.6527 -179.8164 -0.0452 -179.9641 0.0467 179.7854 0.0337 179.9921 -0.0223 -179.9919 0.0225 179.975 -0.0357 178.7108 -61.9308 59.2698 -60.0206 59.3378 -179.4616 55.2044 174.5629 -64.2365 73.4315 -167.8283 -47.4378 -50.5841 68.156 -171.4535 -165.7026 -46.9625 73.428 179.6109 0.1683 0.8604 -178.5823 -179.6969 -0.3016 -0.9492 178.4461 -0.2352 -179.9762 179.2108 -0.5301 0.4055 -179.8803 -178.995 0.7192 -179.9422 -0.2053 -0.31 179.4269 179.8228 0.1157 0.2256 -179.4816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 94087 LenC2= 14094 LenP2D= 41720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 4.99D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00339 0.00439 0.00879 0.00955 0.01115 0.01292 0.01334 0.01576 0.01769 0.01818 0.01831 0.01871 0.01890 0.01976 0.02043 0.02090 0.02094 0.02100 0.02113 0.02124 0.02136 0.02146 0.02153 0.03822 0.04744 0.05086 0.05261 0.05365 0.05765 0.05926 0.06036 0.06493 0.09471 0.09960 0.10180 0.11037 0.12427 0.12637 0.13481 0.13633 0.15525 0.15939 0.15987 0.16001 0.16005 0.16014 0.16091 0.16140 0.16269 0.19343 0.20495 0.21811 0.21988 0.22360 0.22533 0.22893 0.23220 0.23598 0.24787 0.24948 0.24990 0.25000 0.25001 0.25031 0.25494 0.25649 0.26021 0.26895 0.27455 0.28515 0.29400 0.29632 0.30410 0.31452 0.31684 0.31923 0.32083 0.32510 0.32945 0.33205 0.33326 0.33817 0.33857 0.34038 0.34813 0.35309 0.35545 0.36037 0.36743 0.39918 0.40836 0.41680 0.42348 0.43875 0.44467 0.44944 0.45723 0.46051 0.46841 0.48720 0.49255 0.49881 0.50904 0.52373 0.53361 0.59894 0.96269 RFO step: Lambda=-7.56256011D-07. 1 2 0.00097254 0.00000067 0.00000584 0.00000583 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.58160 3.55715 3.39657 3.39577 3.08131 3.07797 3.50397 3.55734 2.78502 2.77338 2.68178 2.59227 1.93765 2.62091 2.53390 2.59777 2.54911 2.55984 2.57644 2.92175 2.09211 2.09322 2.90235 2.09236 2.10265 2.65586 2.65142 2.07523 2.07339 2.08172 2.08039 2.65518 2.06764 2.66515 2.06903 2.69284 2.68536 2.07228 2.06077 2.13779 1.95494 1.85211 1.82861 1.88900 1.76609 2.01840 2.02464 2.16063 2.29099 2.03624 1.95595 1.99736 1.99342 1.96989 2.02690 1.90260 1.86241 1.89402 1.91462 1.85596 2.06629 1.86529 1.87587 1.91265 1.86362 1.87176 2.06430 2.07089 2.14729 1.87156 1.85963 1.84571 1.95858 1.99053 1.92842 1.94842 1.84805 1.85148 1.91707 1.97700 1.91656 2.05910 2.10705 2.11679 2.07563 2.09796 2.10927 2.02720 2.15809 2.09784 2.10229 2.08474 2.09614 2.08396 2.10929 2.08992 1.99448 2.12514 2.16356 2.02765 2.03121 2.22433 2.03952 2.02586 2.21781 -0.71458 2.02608 -3.06880 -0.32814 1.25165 -2.29088 -2.84645 0.25581 -0.52267 2.57959 1.39377 -1.78716 1.25275 -0.89233 -2.89005 -1.45309 2.68502 0.68729 -1.83445 0.33331 2.33787 0.86998 3.03775 -1.24088 -3.12691 0.02559 0.01305 -3.11764 3.13943 -0.00026 -0.00058 -3.14028 -3.13986 -0.00021 -3.14137 0.00141 3.13825 -0.00126 -3.14002 0.00188 3.14102 -0.00089 -3.14134 -0.00092 3.11691 -1.13002 1.07973 -1.01671 1.01955 -3.05389 1.00418 3.04044 -1.03300 1.10822 -3.13049 -0.98043 -1.03600 1.00847 -3.12465 -3.05785 -1.01338 1.13669 3.11882 0.00057 0.01840 -3.09986 -3.12375 -0.00912 -0.02348 3.09116 0.00077 -3.13654 3.11889 -0.01842 0.00910 -3.13691 -3.10536 0.03182 3.13787 -0.00803 -0.01422 3.12306 3.13940 0.00217 0.00913 -3.12810 0.00004 0.00019 -0.00008 -0.00009 -0.00008 -0.00010 0.00001 0.00026 -0.00010 -0.00013 0.00014 -0.00020 -0.00007 -0.00002 -0.00004 -0.00007 -0.00007 0.00003 0.00001 -0.00009 0.00000 -0.00002 -0.00004 -0.00005 0.00003 -0.00003 0.00001 -0.00003 -0.00001 -0.00004 -0.00001 0.00011 -0.00001 0.00012 -0.00002 0.00001 -0.00009 0.00000 -0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00003 -0.00018 0.00006 0.00011 -0.00006 0.00003 0.00003 -0.00003 -0.00002 -0.00003 -0.00003 0.00002 -0.00001 0.00000 0.00005 -0.00002 -0.00002 0.00001 0.00003 0.00000 0.00001 -0.00003 -0.00003 -0.00004 0.00007 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00004 0.00004 0.00000 -0.00005 0.00003 0.00002 0.00001 -0.00007 0.00006 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00008 0.00005 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00005 0.00004 0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00004 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 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-0.00015 -0.00001 -0.00005 3.58177 3.55794 3.39656 3.39572 3.08123 3.07779 3.50479 3.55856 2.78480 2.77292 2.68228 2.59189 1.93755 2.62097 2.53378 2.59779 2.54891 2.55991 2.57646 2.92141 2.09215 2.09323 2.90207 2.09232 2.10288 2.65565 2.65131 2.07520 2.07339 2.08161 2.08036 2.65543 2.06760 2.66540 2.06897 2.69280 2.68514 2.07224 2.06075 2.13764 1.95524 1.85212 1.82849 1.88925 1.76577 2.01766 2.02445 2.16105 2.29081 2.03620 1.95618 1.99735 1.99340 1.96974 2.02680 1.90250 1.86255 1.89413 1.91481 1.85569 2.06640 1.86530 1.87633 1.91255 1.86373 1.87108 2.06404 2.07062 2.14781 1.87164 1.85962 1.84571 1.95863 1.99055 1.92830 1.94838 1.84768 1.85151 1.91725 1.97703 1.91668 2.05885 2.10733 2.11676 2.07528 2.09820 2.10938 2.02706 2.15793 2.09814 2.10212 2.08478 2.09628 2.08391 2.10920 2.09007 1.99455 2.12511 2.16352 2.02763 2.03109 2.22446 2.03949 2.02579 2.21790 -0.71381 2.02575 -3.06795 -0.32839 1.25238 -2.29124 -2.84738 0.25465 -0.52362 2.57841 1.39264 -1.78852 1.25177 -0.89330 -2.89074 -1.45269 2.68542 0.68798 -1.83284 0.33487 2.33887 0.87008 3.03780 -1.24139 -3.12611 0.02648 0.01347 -3.11712 3.13921 -0.00103 -0.00045 -3.14068 -3.14004 0.00016 -3.14094 0.00097 3.13873 -0.00137 -3.13968 0.00175 3.14063 -0.00080 3.14121 -0.00070 3.11768 -1.12918 1.08045 -1.01606 1.02026 -3.05329 1.00468 3.04100 -1.03255 1.10870 -3.13037 -0.98000 -1.03553 1.00858 -3.12422 -3.05659 -1.01248 1.13790 3.11857 0.00030 0.01842 -3.09986 -3.12351 -0.00889 -0.02350 3.09112 0.00076 -3.13649 3.11890 -0.01835 0.00911 -3.13686 -3.10533 0.03188 3.13798 -0.00798 -0.01421 3.12301 3.13928 0.00202 0.00912 -3.12814 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000259 0.000047 0.004043 0.000973 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.513925e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 5 5 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 16 17 24 25 6 7 8 15 13 14 20 23 38 23 25 23 24 24 25 16 26 27 17 28 29 18 19 30 31 32 33 21 34 22 35 21 22 36 37 1.8953 1.8824 1.7974 1.797 1.6306 1.6288 1.8542 1.8825 1.4738 1.4676 1.4191 1.3718 1.0254 1.3869 1.3409 1.3747 1.3489 1.3546 1.3634 1.5461 1.1071 1.1077 1.5359 1.1072 1.1127 1.4054 1.4031 1.0982 1.0972 1.1016 1.1009 1.4051 1.0941 1.4103 1.0949 1.425 1.421 1.0966 1.0905 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 6 6 6 7 7 8 5 5 13 20 20 23 23 23 24 8 8 8 16 16 26 8 8 8 17 17 28 5 5 18 1 1 1 13 13 30 2 2 2 14 14 32 15 15 21 15 15 22 9 9 21 18 18 20 19 19 20 9 9 10 3 3 11 4 4 10 5 5 5 5 5 5 8 8 8 9 9 9 10 11 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 7 8 15 8 15 15 13 14 14 23 38 38 25 24 25 16 26 27 26 27 27 17 28 29 28 29 29 18 19 19 13 30 31 30 31 31 14 32 33 32 33 33 21 34 34 22 35 35 21 22 22 20 36 36 20 37 37 10 11 11 11 12 12 10 12 12 122.4864 112.01 106.118 104.7714 108.232 101.1895 115.646 116.0033 123.7948 131.2643 116.6681 112.0676 114.4403 114.2146 112.8664 116.1327 109.011 106.7081 108.5192 109.6996 106.3385 118.39 106.8732 107.4792 109.5868 106.7774 107.2439 118.2757 118.653 123.0304 107.2323 106.549 105.7516 112.2184 114.0492 110.4906 111.6362 105.8853 106.0818 109.8398 113.2738 109.8109 117.9777 120.7253 121.2831 118.9249 120.2045 120.8522 116.15 123.6495 120.1976 120.4523 119.447 120.1002 119.4022 120.8537 119.7437 114.2753 121.7617 123.963 116.1758 116.3797 127.4445 116.8557 116.0732 127.0711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 6 6 7 7 15 15 6 6 7 7 8 8 5 5 5 14 14 14 5 5 5 13 13 13 23 23 38 38 20 20 38 38 25 25 23 23 24 24 23 23 25 25 24 24 8 8 8 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 5 5 19 19 5 5 18 18 15 15 34 34 15 15 35 35 9 9 22 22 9 9 21 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 8 8 8 8 8 8 15 15 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 20 20 20 20 23 23 23 23 23 23 25 25 23 23 24 24 24 24 25 25 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 13 14 13 14 13 14 18 19 18 19 18 19 16 26 27 16 26 27 17 28 29 17 28 29 21 22 21 22 10 11 10 11 9 11 4 12 9 10 3 12 3 11 4 10 1 30 31 1 30 31 1 30 31 2 32 33 2 32 33 2 32 33 21 34 21 34 22 35 22 35 20 36 20 36 20 37 20 37 18 36 18 36 19 37 19 -40.9424 116.0858 -175.8291 -18.801 71.7141 -131.2578 -163.0893 14.6571 -29.9469 147.7995 79.857 -102.3967 71.7773 -51.1265 -165.5877 -83.2561 153.8401 39.3788 -105.1064 19.0975 133.95 49.8464 174.0503 -71.0972 -179.1585 1.4662 0.7477 -178.6275 179.8763 -0.0151 -0.0333 -179.9247 -179.9006 -0.0119 -179.9874 0.0806 179.8085 -0.0722 -179.9097 0.1079 179.9669 -0.0507 180.0146 -0.053 178.5859 -64.7452 61.8641 -58.2532 58.4157 -174.975 57.5352 174.2042 -59.1865 63.4966 -179.364 -56.1744 -59.3583 57.7811 -179.0293 -175.2017 -58.0622 65.1274 178.6952 0.0324 1.0542 -177.6086 -178.9778 -0.5224 -1.3452 177.1102 0.0441 -179.7104 178.6991 -1.0555 0.5212 -179.7316 -177.9239 1.8233 179.787 -0.4601 -0.8147 178.9382 179.8744 0.1243 0.5232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 432.04839999999984 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255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74381 1.22407 0.97364 1.01223 1.07919 0.92369 1.80189 1.78534 1.80148 0.22757 0.22859 0.22759 0.91055 0.70353 0.90542 0.94371 0.59010 0.93772 0.74382 1.22405 0.97378 1.01214 1.08349 0.92204 1.79912 1.80298 1.78637 0.22763 0.22738 0.22835 0.87694 0.92548 0.71870 0.88752 0.96037 0.58148 0.74385 1.22399 0.97503 1.00881 1.10622 0.89138 1.80439 1.78742 1.79634 0.22623 0.22776 0.22740 0.95522 0.73673 0.84627 0.92170 0.60136 0.80767 0.74385 1.22399 0.97498 1.00895 1.10515 0.89279 1.78568 1.80200 1.80050 0.22775 0.22660 0.22709 0.71637 0.92262 0.89913 0.55159 0.88956 0.89080 0.74090 1.22758 0.97501 1.00605 1.15001 0.39370 1.80056 1.80040 1.79835 0.20812 0.20722 0.20876 0.75900 0.75875 0.72534 0.46489 0.22523 0.41761 1.13251 0.85907 0.95489 1.02161 1.23956 1.10750 1.07256 0.44851 0.37116 0.33359 1.13253 0.85904 0.95730 1.02451 1.20968 0.98061 1.22312 0.43272 0.28625 0.44921 1.15930 0.83102 0.80857 0.77107 1.09457 0.96046 0.99411 0.36219 0.17737 0.25487 1.15912 0.83116 0.82230 0.75515 0.96834 1.03052 1.11998 0.09755 0.25056 0.38795 1.15975 0.83033 0.88581 0.73664 0.89760 1.07471 0.95420 -0.10639 0.29446 0.30374 1.15971 0.83035 0.88347 0.72987 1.10903 0.91495 0.91674 0.23564 0.03279 0.23681 1.15977 0.83032 0.89064 0.72222 1.05215 0.96911 0.90164 0.10409 0.08385 0.20058 1.17435 0.81423 0.73172 0.61831 0.94119 0.76051 0.92136 0.18222 0.03893 0.15644 1.17435 0.81429 0.73056 0.60871 0.80325 0.91839 0.89987 0.03081 0.15624 0.18565 1.17419 0.81387 0.74662 0.52498 0.86176 0.92796 0.89382 -0.09853 0.13430 0.13931 1.17436 0.81411 0.73196 0.78212 0.95642 0.72382 0.95372 0.25317 0.03456 0.20462 1.17436 0.81414 0.73238 0.76156 0.88790 0.96217 0.78770 0.14648 0.24719 0.10708 1.17437 0.81400 0.75505 0.53144 0.93395 0.88766 0.79857 0.00678 0.14223 0.14884 1.17437 0.81394 0.75262 0.56808 0.92835 0.88389 0.80659 -0.05093 0.16538 0.20197 1.17440 0.81403 0.76907 0.31649 0.80535 0.91854 0.84761 -0.08900 -0.10813 0.05697 1.17431 0.81407 0.74823 0.55786 0.92379 0.88605 0.83338 0.12481 0.16320 0.21975 1.17431 0.81401 0.75139 0.55772 0.93566 0.89274 0.81610 0.01087 0.15672 0.18669 1.17443 0.81432 0.78530 0.24515 0.86454 0.84939 0.80996 0.03646 0.11946 0.16977 1.17438 0.81424 0.78504 0.44993 0.89180 0.85079 0.81513 0.23907 0.05557 0.16167 1.17438 0.81426 0.78326 0.46217 0.87105 0.86652 0.82121 0.04509 0.22556 0.21064 0.50834 0.23244 0.50580 0.24056 0.49521 0.21560 0.50737 0.26584 0.49770 0.17611 0.50968 0.19988 0.50679 0.21543 0.51065 0.22289 0.50856 0.22038 0.50627 0.21056 0.51648 0.23779 0.50054 0.17335 0.48044 0.16809 1.7174 2.5258 -5.2200 6.0479 -208.9497 -189.3670 -178.1474 8.1953 18.9700 -6.8072 -16.7950 2.7877 14.0073 8.1953 18.9700 -6.8072 -55.4219 165.8201 -88.6673 55.5848 71.6193 -154.7406 -11.5664 40.3373 -35.3896 22.5525 -23217.3634 -3268.9723 -1155.9743 427.9519 -452.6489 13.9437 112.3923 -761.5998 193.0707 -4435.9522 -3684.8382 -697.8532 61.6224 -289.2180 26.4416 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 432.04839999999984 AuxInfo=1/0/N:21,22,18,19,16,17,13,14,20,15,24,25,23,1,2,3,4,9,12,11,10,8,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(16,17)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,19.2,20.2,21.2,23.1,24.1/rA:38ClClClClSO1O1NNN2N2N2CCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;;;;;s8;s8;s5;s1s13;s2s14;s15;s15;s9;s18s20;s19s20;s9s10s11;s3s11s12;s4s10s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s19;s21;s22;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.315454 0.000000 9.037567 12.179018 0.000000 12.442555 14.737448 5.371038 0.000000 5.129733 3.834430 8.882511 11.037359 0.000000 4.728963 3.888904 8.597119 11.493660 1.630557 0.000000 6.580318 3.934102 10.093904 11.724156 1.628792 2.857372 0.000000 4.173234 3.359135 9.543306 11.583566 1.854219 2.891886 2.762451 0.000000 8.385319 9.813318 5.080595 4.998584 6.085315 6.739447 6.745577 6.712885 0.000000 10.126194 12.075633 4.501327 2.684029 8.362169 8.884612 9.050793 8.944544 2.317255 0.000000 8.328506 10.703433 2.681288 4.507760 7.102387 7.247270 8.109701 7.774818 2.399326 2.437939 0.000000 10.435550 13.116099 2.688715 2.691009 9.512028 9.660167 10.459668 10.128933 4.111895 2.420920 2.424154 0.000000 2.778291 3.964914 8.988619 11.447785 2.824107 3.262790 4.107580 1.473767 6.818464 8.896695 7.506920 9.807119 0.000000 5.071690 2.834445 10.973649 12.724215 2.824559 3.929758 2.961817 1.467609 7.832114 10.086223 9.105378 11.432153 2.594605 0.000000 5.623862 5.655000 7.367064 9.160182 1.882463 2.811876 2.848720 2.887297 4.203425 6.482301 5.345422 7.723030 3.435166 4.069301 0.000000 1.895303 3.593118 9.363045 12.429137 3.466300 3.181844 4.800880 2.563152 7.903652 9.917655 8.248968 10.552177 1.546126 3.441502 4.411803 0.000000 5.005147 1.882363 12.022151 14.119184 3.852452 4.495493 3.998983 2.579960 9.247439 11.486934 10.347613 12.697513 3.208949 1.535858 5.360217 3.431244 0.000000 6.693512 6.428745 7.787311 8.692373 2.832922 4.086710 3.155510 3.536158 3.715838 6.024687 5.434248 7.652554 4.284215 4.405877 1.405421 5.503532 5.871764 0.000000 5.396643 6.441418 6.076334 8.471221 2.836412 3.047198 4.065224 3.779391 3.770538 5.861696 4.307350 6.730276 3.834521 5.143151 1.403071 4.547943 6.289397 2.468507 0.000000 7.274962 8.407622 5.551120 6.386453 4.668873 5.350634 5.397077 5.365994 1.419138 3.703536 3.033073 5.196247 5.546755 6.519280 2.786628 6.616775 7.910754 2.456482 2.444625 0.000000 7.444150 7.794805 6.975979 7.329185 4.140197 5.200150 4.525514 4.768320 2.413930 4.683225 4.432358 6.479161 5.274628 5.694153 2.408771 6.514503 7.174319 1.405061 2.830190 1.424990 0.000000 6.308613 7.813051 4.997257 7.064176 4.154219 4.442560 5.211239 4.959278 2.503633 4.472574 2.949273 5.359158 4.923174 6.288591 2.423180 5.737147 7.526177 2.851965 1.410336 1.421034 2.467180 0.000000 8.865149 10.815943 3.941949 3.955570 7.112244 7.546530 7.913113 7.744752 1.371772 1.386924 1.374679 2.742157 7.662910 8.956327 5.249072 8.616221 10.312955 4.978306 4.518084 2.542358 3.748425 3.115107 0.000000 9.223521 11.931050 1.797390 3.920785 8.388849 8.424469 9.431892 9.039373 3.572998 2.703949 1.348933 1.354609 8.671861 10.392446 6.667552 9.326923 11.599142 6.782381 5.566242 4.369243 5.751849 4.252869 2.287030 0.000000 10.763120 13.086771 3.926226 1.796962 9.401249 9.768784 10.190902 9.989491 3.519273 1.340884 2.710881 1.363394 9.813661 11.197396 7.541959 10.727628 12.551151 7.225981 6.754174 4.821832 5.928957 5.343916 2.293560 2.264759 0.000000 2.902933 4.933269 7.909303 10.412828 2.940565 3.317656 4.391194 2.112022 5.887019 7.892244 6.440720 8.721185 1.107095 3.449794 2.930722 2.168759 4.270971 3.829099 3.033276 4.667777 4.606144 3.976700 6.646472 7.584353 8.763119 0.000000 2.914291 4.398347 9.551125 11.759292 3.753328 4.352176 4.840783 2.082692 7.265722 9.270922 8.037957 10.243134 1.107683 2.723449 4.236316 2.184507 3.221824 4.844981 4.689725 6.089078 5.747211 5.621725 8.116243 9.175042 10.194850 1.772729 0.000000 6.021359 3.009134 11.252961 12.783370 2.707903 3.972272 2.230341 2.079219 7.826820 10.123464 9.262211 11.593681 3.465482 1.107230 4.021125 4.284745 2.173702 4.191091 5.253876 6.510853 5.543020 6.391860 9.024892 10.584384 11.288100 4.176251 3.746682 0.000000 5.398895 3.797300 11.206417 12.610565 3.632564 4.867584 3.735357 2.091142 7.838046 10.028140 9.240847 11.480654 2.942227 1.112675 4.493430 4.030872 2.140905 4.571712 5.582814 6.623933 5.725702 6.566421 8.985678 10.518655 11.163696 3.702471 2.675347 1.787294 0.000000 2.446186 3.691176 8.937110 12.260979 3.171127 2.407358 4.584177 2.907084 7.734308 9.743344 7.934828 10.270841 2.209198 3.931152 4.160206 1.098166 3.997989 5.415541 4.135742 6.420636 6.424051 5.397982 8.395049 8.996698 10.515336 2.523428 3.111554 4.565780 4.694122 0.000000 2.434141 2.906523 10.454760 13.473953 3.966812 3.722023 5.044928 2.913142 8.879226 10.940590 9.322925 11.636525 2.230912 3.327862 5.205928 1.097192 2.835674 6.222213 5.508023 7.566073 7.335306 6.746695 9.649426 10.416202 11.784096 3.114479 2.573318 4.195947 3.954882 1.803706 0.000000 6.010877 2.427337 13.020282 14.879727 4.697501 5.453530 4.523931 3.495067 10.001175 12.250834 11.248978 13.580553 4.228434 2.172745 6.185159 4.514250 1.101601 6.526134 7.220202 8.690779 7.830868 8.423726 11.126334 12.521505 13.361372 5.272186 4.101794 2.492364 2.453097 5.091626 3.853715 0.000000 4.281593 2.429681 11.961729 14.255378 4.397988 4.858635 4.856934 2.890973 9.503021 11.670890 10.436764 12.749920 2.987618 2.215175 5.765523 2.998466 1.100895 6.369785 6.525400 8.197464 7.590464 7.726985 10.485270 11.635008 12.673200 4.090905 2.776554 3.115391 2.550442 3.779629 2.260834 1.802092 0.000000 7.144050 6.154237 8.871307 9.486854 2.944886 4.432684 2.741278 3.485231 4.596493 6.859528 6.475007 8.631030 4.518309 3.996050 2.178001 5.790464 5.496795 1.094146 3.453682 3.456214 2.183560 3.945686 5.917169 7.818927 8.112495 4.308186 4.973755 3.587766 4.090710 5.795335 6.350789 5.996153 6.124556 0.000000 4.843644 6.170352 6.085973 9.134967 2.942443 2.557041 4.359001 3.905326 4.679235 6.612692 4.761360 7.159148 3.739789 5.321402 2.170959 4.075389 6.252829 3.450934 1.094883 3.444986 3.924308 2.184394 5.233219 5.898334 7.369303 2.993359 4.705792 5.520757 5.897452 3.470347 5.055562 7.258097 6.403363 4.342913 0.000000 8.367969 8.520305 7.581944 7.140681 4.998808 6.183039 5.130340 5.512236 2.620662 4.625611 4.934699 6.705448 6.107139 6.254968 3.406029 7.433705 7.777683 2.166035 3.926735 2.191009 1.096606 3.460220 3.983656 6.178371 5.947142 5.500383 6.459710 6.024949 6.149670 7.415909 8.203909 8.324603 8.238180 2.512466 5.020700 0.000000 6.510022 8.548438 3.949229 6.648340 5.017142 5.030945 6.172579 5.798953 2.758407 4.236188 2.230285 4.636473 5.560482 7.188066 3.420073 6.196252 8.342090 3.942389 2.180773 2.178575 3.452746 1.090513 2.854960 3.411726 4.865439 4.545661 6.257042 7.359714 7.485002 5.790925 7.253949 9.288826 8.456624 5.036102 2.531265 4.357776 0.000000 9.107893 10.259232 5.916336 4.871040 6.563114 7.392607 7.028558 7.128158 1.025360 2.348288 3.262491 4.558150 7.358125 8.115747 4.714360 8.553509 9.588289 3.936453 4.535356 2.090813 2.533524 3.393764 1.997501 4.283336 3.681822 6.494006 7.724599 8.039894 8.026707 8.451404 9.481845 10.258073 9.897154 4.635324 5.519570 2.286458 3.767618 0.000000 0.2980559 0.0507230 0.0464397 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= 277 277 277 278 278 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 19306 NPrTT= 94087 LenC2= 13922 LenP2D= 40924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.77D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 277 277 277 277 277 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -3163.17761042892 -3163.11127874287 0.066331686046 -3163.62941263133 -0.518133888458 -3163.66624711903 -0.036834487697 -3163.82322765801 -0.156980538982 -3163.83018736037 -0.006959702355 -3163.83217576764 -0.001988407277 -3163.83270545065 -0.000529683006 -3163.83274790954 -0.000042458890 -3163.83266165968 0.000086249862 -3163.83266421661 -0.000002556932 -3163.83266292263 0.000001293976 -3163.83266641713 -0.000003494499 -3163.83266665118 -0.000000234051 -3163.83266665907 -0.000000007890 -3163.83266665933 -0.000000000254 -3163.83266665949 -0.000000000162 -3163.83266665937 0.000000000115 -3163.83266666 18 3.155275635790e+03 -1.326150829613e+04 4.049368685714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 321986 IEndB= 321986 NGot= 939524096 MDV= 939318923 LenX= 939318923 LenY= 939218626 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. 6.75675892e-01 9.93739527e-01 -2.05369673e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 17 17 16 8 8 7 7 7 7 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 0.006880437 -0.036688882 -0.008587028 -0.017940984 0.000594794 0.034019576 -0.004804009 -0.034242423 0.020054878 0.037043581 0.011261487 -0.010310229 0.050190463 -0.036543641 -0.095830432 -0.032816392 -0.112260526 0.141030529 -0.066279395 0.168909182 0.002062081 -0.026603140 -0.018256539 -0.041612421 0.000388549 -0.008780076 0.005464702 -0.003721223 -0.002591468 0.001885729 0.001029579 0.003585267 -0.001790207 -0.001321987 -0.000639794 0.000595597 0.013860801 0.006222873 -0.000996519 0.008756084 0.015751508 -0.008774911 0.056610326 0.000910395 -0.005737878 -0.011728112 0.021993159 0.021286296 0.007523051 -0.004701059 -0.030028696 -0.008453538 0.012651233 -0.008088916 -0.007605206 -0.010877945 0.006212777 0.019447319 0.008820224 -0.008092085 -0.001036570 -0.002041918 0.002116414 0.005319813 -0.012375345 0.008211858 0.015792199 -0.000518774 -0.001561647 0.006092005 0.050439514 -0.029576251 -0.054081717 -0.014227651 0.013738168 -0.005482716 -0.002191627 0.000859195 0.000195987 0.004524072 0.005611699 0.002331944 -0.010599062 -0.002553540 -0.002269855 -0.001702133 0.003973628 -0.001127843 -0.000850130 -0.011875192 0.004252419 -0.000078015 -0.001644747 0.004765738 0.000399595 0.001475340 0.000697949 0.003736166 -0.001005514 -0.000472134 -0.000983805 0.001119107 0.000059066 0.002614513 -0.000779589 0.002783560 0.003149196 -0.002283494 0.000378747 0.004913614 -0.003665741 0.001345206 -0.009325979 0.005077462 0.168909182 0.030127756 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3163.91791051942 -3163.91792940401 -0.000018884594 -3163.91792151922 0.000007884792 -3163.91793025864 -0.000008739416 -3163.91793046936 -0.000000210719 -3163.91793053638 -0.000000067021 -3163.91793054438 -0.000000008007 -3163.91793054475 -0.000000000368 -3163.91793054483 -0.000000000074 -3163.91793054472 0.000000000109 -3163.91793054 10 3.153543708155e+03 -1.312065722543e+04 3.980278737891e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 321986 IEndB= 321986 NGot= 939524096 MDV= 939318923 LenX= 939318923 LenY= 939218626 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.220134 -0.123950 -0.121648 -0.103114 -0.084282 -0.079736 -0.057493 -0.038206 -0.032035 -0.029021 -0.025882 -0.020329 -0.000168 0.015826 0.028363 0.060404 0.062362 0.063985 0.073314 0.086675 0.100628 0.105455 0.110807 0.115802 0.121713 0.127159 0.133863 0.137084 0.140699 0.152235 0.154574 0.157775 0.172442 0.182861 0.190430 0.191951 0.192391 0.198806 0.199488 0.213089 0.219110 0.230674 0.237903 0.242653 0.249051 0.253827 0.268197 0.275306 0.277970 0.280682 0.286607 0.289474 0.292790 0.298164 0.301848 0.310140 0.314458 0.315530 0.324951 0.332455 0.337646 0.339303 0.342119 0.346206 0.356711 0.364824 0.369719 0.375790 0.377532 0.386416 0.392308 0.402483 0.408809 0.414959 0.433808 0.439381 0.450479 0.456814 0.477493 0.486860 0.494196 0.510492 0.520876 0.530723 0.532733 0.547773 0.562957 0.564983 0.573348 0.576680 0.579417 0.587428 0.598462 0.606378 0.610646 0.623341 0.628133 0.648330 0.656388 0.660781 0.676681 0.681203 0.683715 0.685228 0.689946 0.700347 0.707006 0.712540 0.715975 0.724815 0.733904 0.742417 0.747644 0.752332 0.762398 0.774169 0.782613 0.795782 0.807185 0.810259 0.835419 0.851247 0.853998 0.875369 0.883781 0.894510 0.902875 0.918737 0.937717 0.941251 0.946939 0.982995 0.987313 0.997958 1.015756 1.034339 1.060631 1.069444 1.082280 1.091424 1.110470 1.117364 1.125266 1.133556 1.152674 1.173517 1.193127 1.244301 1.272213 1.290253 1.320286 1.333334 1.348251 1.389543 1.406346 1.426755 1.458844 1.512348 1.555170 5.059132 5.094185 5.148138 5.835310 5.847573 5.855541 5.865745 5.870479 5.876040 5.901337 5.903495 5.906441 5.907964 5.918774 5.932558 7.410856 8.622996 8.683736 8.753733 8.857090 22.247933 22.366977 22.376572 22.381746 22.434617 22.485876 22.512865 22.531539 22.569632 22.586078 22.606386 22.676527 22.737760 31.412445 31.438914 31.443669 31.462453 31.485819 41.434822 41.439617 191.657057 217.491756 217.558903 217.651065 217.772051 137.016739 137.016752 137.017124 137.017157 121.098317 29.118509 29.118356 22.044248 22.044822 22.044513 22.044987 22.048799 15.956883 15.956581 15.956767 15.957033 15.953129 15.957863 15.958709 15.958607 15.954527 15.954516 15.957377 15.954154 15.953858 21.398166 21.398155 21.398389 21.398375 18.408310 20.478330 20.478309 20.497050 20.497048 20.499140 20.499152 20.479727 20.480009 20.497608 20.497815 20.497285 20.497719 17.470153 17.476392 17.477962 1.821249 2.545646 1.951383 2.148423 2.836777 2.088627 1.913544 1.627105 2.754835 2.865268 2.285744 2.456231 1.899520 1.630837 2.124159 2.292689 1.995999 2.141526 2.318456 1.639575 1.841801 1.771435 1.689908 1.701719 1.600572 1.516218 1.442674 1.907038 1.203365 1.879614 1.785035 1.516495 1.412535 1.281619 1.279682 1.523964 1.543701 1.658522 1.300425 2.366564 1.662588 1.480247 1.509830 1.564482 1.275532 1.890113 1.521206 1.755890 1.682691 1.505967 1.566194 2.350715 2.427871 2.245719 2.256850 1.821703 1.544008 2.080418 2.155219 2.197555 2.294064 2.216563 2.300598 2.251694 2.322893 2.325146 1.666530 1.953674 1.996424 1.888242 3.313170 1.437149 2.154658 3.136338 2.465342 2.527027 2.668280 2.906088 2.771220 2.853810 2.383760 1.454812 1.642606 1.290829 1.448384 1.298333 1.517624 1.439850 2.069148 1.533873 1.777137 1.544255 1.565644 1.522783 1.483716 1.453576 1.335620 1.762073 1.910389 1.444004 1.222430 1.268760 1.169944 1.577781 1.618125 1.441544 1.852417 1.536183 1.360266 1.831973 1.551453 1.550522 1.439821 1.464044 1.597809 1.615276 1.375876 1.643678 1.618589 1.511809 1.706403 1.426481 1.617577 1.632177 1.912972 2.368006 2.263224 1.651678 1.813028 2.076353 2.087727 2.226968 2.295113 2.280268 2.795013 2.271339 1.942618 1.726407 2.211510 1.788319 2.323996 2.255169 3.246860 2.321023 2.118346 2.251576 2.073477 3.804701 2.465428 2.196988 2.080955 2.447098 2.578285 2.784275 2.346739 2.558986 2.957639 2.917125 2.292457 2.811766 2.586953 2.455844 2.754756 2.212293 2.700908 2.969165 2.863553 2.618537 3.112532 2.452524 2.753791 2.814788 2.972336 2.660508 3.085521 3.173891 2.680794 2.921739 2.654879 2.773339 2.695157 2.811180 2.717899 2.818375 2.966834 2.780428 2.785161 2.676078 2.775019 2.674111 2.826913 2.886522 2.694237 2.851591 2.897854 2.867214 2.931274 2.757634 3.096207 2.967843 3.095427 3.039107 2.972386 3.085685 2.888883 3.082063 3.025010 3.196887 3.420672 2.803075 3.167882 2.863928 2.729270 2.864387 3.070077 3.864195 3.069482 3.085803 3.127301 3.845300 3.577178 3.713832 3.673225 3.877511 4.411872 4.651541 13.873297 13.830307 13.875275 16.516468 16.514992 16.515515 16.578635 16.516562 16.578965 16.525304 16.533635 16.523861 16.546721 16.536518 16.540874 29.767335 34.744060 34.769351 34.846258 34.909330 57.406840 57.394358 57.399935 57.400262 57.410001 57.407256 57.409447 57.407013 57.378811 57.393095 57.384075 57.397742 57.384640 80.073794 80.071370 80.071400 80.071688 80.070353 105.852407 105.852632 495.450782 561.672254 561.745114 561.896744 562.029426 3.153543708155D+03 PT7334.500S 2018-04-20T16:05:45.000+02:00 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 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0.18701 -0.44526 -0.06454 0.05551 0.13234 0.12832 0.38032 -0.91891 -0.74866 -0.33637 0.67814 0.18536 -0.54595 -2.23317 1.03179 0.11344 0.29911 0.11071 0.17262 0.33121 0.05280 -0.35745 -0.35073 -0.14449 -0.31037 1.04533 -0.59374 0.82904 0.16027 -0.42137 0.58569 0.24095 -0.02529 0.22427 0.17149 0.07324 -0.23993 -0.22331 0.03232 -0.13125 -0.43019 -0.06591 0.08393 0.35450 0.30631 -0.21134 0.36506 0.25780 0.06162 -0.57237 -0.36447 -0.06183 -0.29998 -0.24173 0.00428 -0.01550 -0.01749 -0.00029 0.00006 -0.00349 0.02585 0.00437 -0.02118 -0.00410 0.00377 0.00478 0.00359 -0.00329 0.00078 -0.04055 -0.00837 0.00465 -0.08833 0.04152 0.00134 0.01324 0.02309 0.07011 -0.00289 0.00865 0.02612 -0.02436 -0.00292 0.01051 -0.00265 -0.01735 -0.02111 0.00218 0.00812 -0.00247 -0.02722 0.04490 0.00798 -0.02374 -0.00803 -0.00168 0.00080 -0.01814 0.00905 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22404 0.97393 1.01247 1.08055 0.92897 1.80099 1.78489 1.80154 0.22792 0.22915 0.22789 0.89581 0.69118 0.90263 0.94568 0.63632 0.95765 0.74384 1.22402 0.97412 1.01222 1.08482 0.92845 1.80016 1.80300 1.78401 0.22783 0.22764 0.22900 0.88661 0.92257 0.68274 0.93516 0.97742 0.58561 0.74387 1.22396 0.97530 1.00915 1.10446 0.90265 1.80425 1.78776 1.79482 0.22666 0.22831 0.22791 0.94862 0.73379 0.82208 0.94467 0.66364 0.80773 0.74387 1.22396 0.97526 1.00928 1.10365 0.90337 1.78506 1.80153 1.80026 0.22836 0.22710 0.22744 0.70130 0.91122 0.89203 0.59924 0.91055 0.90574 0.74105 1.22735 0.97829 1.00450 1.13997 0.59723 1.79789 1.79668 1.79555 0.20941 0.20815 0.20960 0.70716 0.70597 0.67759 0.50348 0.30166 0.42833 1.13286 0.85888 0.98050 1.01302 1.24184 1.05341 0.96645 0.49623 0.41298 0.35382 1.13287 0.85887 0.98133 1.01555 1.20136 0.83887 1.22087 0.47993 0.30184 0.49387 1.15948 0.83091 0.82465 0.76988 1.10545 0.95064 0.91941 0.35168 0.16000 0.27694 1.15909 0.83116 0.82397 0.74048 0.97509 1.04912 1.11074 0.08685 0.26602 0.36542 1.15972 0.83034 0.88679 0.72624 0.90380 1.06298 0.97582 -0.12358 0.28673 0.29619 1.15969 0.83034 0.88570 0.71956 1.10766 0.92058 0.92438 0.20964 0.05035 0.20808 1.15977 0.83030 0.89353 0.71747 1.05955 0.96102 0.91005 0.09567 0.08162 0.16597 1.17435 0.81425 0.73508 0.61363 0.93821 0.75817 0.93245 0.16332 0.03127 0.16949 1.17431 0.81429 0.73368 0.60475 0.80660 0.92598 0.90590 0.03169 0.15632 0.17590 1.17443 0.81389 0.74865 0.57577 0.78242 0.91326 0.87998 -0.05797 0.10580 0.12648 1.17449 0.81407 0.73845 0.77696 0.93585 0.68376 0.95885 0.20873 0.06557 0.22097 1.17447 0.81412 0.73552 0.76226 0.89260 0.96573 0.72914 0.13782 0.24433 0.10945 1.17438 0.81404 0.75603 0.53819 0.92608 0.88102 0.80719 0.01694 0.14144 0.14970 1.17439 0.81399 0.75392 0.57186 0.91838 0.87572 0.81915 -0.03533 0.16326 0.19640 1.17440 0.81409 0.76729 0.31865 0.80462 0.90878 0.85403 -0.08724 -0.08416 0.05108 1.17434 0.81409 0.74842 0.56651 0.91512 0.87691 0.83467 0.11776 0.16472 0.21935 1.17434 0.81403 0.75304 0.56478 0.92860 0.88042 0.81780 0.02490 0.16458 0.18155 1.17439 0.81429 0.78643 0.22957 0.87206 0.85083 0.82251 0.03601 0.12556 0.16313 1.17442 0.81422 0.77725 0.49090 0.89309 0.82804 0.80568 0.23780 0.06935 0.14301 1.17442 0.81425 0.77503 0.50204 0.85368 0.85505 0.81810 0.05504 0.21736 0.20208 0.51101 0.22905 0.50747 0.24020 0.50007 0.20806 0.50685 0.25860 0.50449 0.18050 0.51263 0.20393 0.50845 0.21637 0.51206 0.22899 0.50727 0.21341 0.50499 0.19985 0.51306 0.24468 0.50344 0.16904 0.48576 0.16276 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl Cl Cl S O O N N N N 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 -0.065423 -0.029221 0.050368 0.050782 0.970129 -0.510002 -0.525367 -0.349037 -0.407934 -0.005033 -0.015992 0.125049 -0.330213 -0.329420 -0.062712 -0.577697 -0.565447 -0.205018 -0.251737 0.478457 -0.431877 -0.304041 0.125214 -0.233772 -0.267043 0.259935 0.252332 0.291866 0.234546 0.315011 0.283441 0.275183 0.258945 0.279318 0.295156 0.242254 0.327523 0.351479 0.00000 3.66092650e-01 1.14295957e+00 -2.40083898e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9305 2.9051 -6.1023 6.8223 -212.8559 -192.8662 -179.4259 7.8139 21.3934 -7.0990 -17.8066 2.1831 15.6235 7.8139 21.3934 -7.0990 -144.9633 170.5686 -107.2570 53.2241 77.6151 -183.4525 -21.3217 43.5416 -40.8174 31.7870 -24446.5744 -3403.0923 -1338.1117 289.7813 -382.2240 -92.0230 107.0901 -794.4847 192.4802 -4612.5425 -3870.5961 -742.7738 54.9192 -312.1499 1.0961 0 -3163.9179305 3.777E-9 8.758E-5 -13.2387708,1.6231178,11.6156529,5.8094467,15.9054934,-5.2779414 C01 [X(C13H13Cl4N5O2S1)] 0.3660927 1.1429596 -2.400839 @ 0.000014368 -0.000038846 -0.000007332 -0.000079738 0.000007532 0.000172775 0.000015219 0.000062708 -0.000053071 -0.000077790 -0.000018915 0.000049167 -0.000294409 0.000007509 0.000125976 0.000018996 0.000028363 -0.000076826 0.000040130 -0.000094109 0.000009140 -0.000184584 -0.000008365 -0.000166593 0.000320191 -0.000035273 0.000019353 0.000018256 0.000008638 0.000029167 0.000006179 0.000016970 -0.000019761 0.000064078 -0.000025494 0.000022512 -0.000045538 0.000023636 0.000140693 0.000098467 -0.000103585 0.000069917 0.000381809 0.000040999 -0.000069977 0.000052306 0.000058265 -0.000005046 0.000066455 0.000021181 -0.000139068 -0.000196563 -0.000007945 0.000003093 -0.000184967 -0.000065444 0.000076241 -0.000253075 -0.000083637 0.000073622 0.000137848 0.000021486 -0.000037434 0.000219230 0.000062355 -0.000052969 -0.000085337 0.000025123 -0.000047289 -0.000108266 0.000034470 0.000072598 0.000010955 0.000017485 -0.000099365 0.000001403 -0.000014813 -0.000015467 0.000030111 0.000027941 0.000011300 0.000011260 -0.000031881 -0.000054465 -0.000016089 0.000060808 -0.000036062 -0.000015004 0.000032460 -0.000024476 0.000005672 0.000007091 0.000013894 0.000037562 -0.000027784 0.000010209 0.000008616 0.000011471 -0.000012509 0.000015961 0.000000511 -0.000007726 0.000012054 0.000018607 -0.000011241 -0.000006397 -0.000000016 -0.000003513 -0.000014958 0.000009655 -0.000004932 -0.000024412 -0.000049156 0.000045463 432.04839999999984 AuxInfo=1/0/N:21,22,18,19,16,17,13,14,20,15,24,25,23,1,2,3,4,9,12,11,10,8,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(16,17)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,19.2,20.2,21.2,23.1,24.1/rA:38ClClClClSO1O1NNN2N2N2CCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;;;;;s8;s8;s5;s1s13;s2s14;s15;s15;s9;s18s20;s19s20;s9s10s11;s3s11s12;s4s10s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s19;s21;s22;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000298966 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H13Cl4N5O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 432.04839999999984 0 1 AuxInfo=1/0/N:21,22,18,19,16,17,13,14,20,15,24,25,23,1,2,3,4,9,12,11,10,8,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(16,17)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,19.2,20.2,21.2,23.1,24.1/rA:38ClClClClSO1O1NNN2N2N2CCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;;;;;s8;s8;s5;s1s13;s2s14;s15;s15;s9;s18s20;s19s20;s9s10s11;s3s11s12;s4s10s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s19;s21;s22;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25391.inp" -scrdir="/scratch/" chk=000298966-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000298966 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 35 35 35 35 32 16 16 14 14 14 14 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 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 3 3 3 3 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000500 0.000116 0.116787 0.027860 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.939995e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2822.9168081319 316 712 316 113 113 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 432.04839999999984 AuxInfo=1/0/N:21,22,18,19,16,17,13,14,20,15,24,25,23,1,2,3,4,9,12,11,10,8,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(16,17)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,19.2,20.2,21.2,23.1,24.1/rA:38ClClClClSO1O1NNN2N2N2CCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;;;;;s8;s8;s5;s1s13;s2s14;s15;s15;s9;s18s20;s19s20;s9s10s11;s3s11s12;s4s10s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s19;s21;s22;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.315454 0.000000 9.037568 12.179019 0.000000 12.442556 14.737449 5.371039 0.000000 5.129733 3.834430 8.882512 11.037360 0.000000 4.728963 3.888904 8.597120 11.493660 1.630557 0.000000 6.580318 3.934102 10.093904 11.724156 1.628791 2.857372 0.000000 4.173234 3.359135 9.543306 11.583567 1.854220 2.891886 2.762451 0.000000 8.385319 9.813319 5.080595 4.998584 6.085315 6.739447 6.745577 6.712885 0.000000 10.126194 12.075634 4.501326 2.684030 8.362170 8.884612 9.050793 8.944544 2.317254 0.000000 8.328506 10.703433 2.681289 4.507760 7.102387 7.247270 8.109702 7.774819 2.399326 2.437939 0.000000 10.435550 13.116099 2.688715 2.691010 9.512028 9.660167 10.459669 10.128934 4.111895 2.420920 2.424154 0.000000 2.778291 3.964915 8.988619 11.447785 2.824107 3.262790 4.107579 1.473767 6.818464 8.896694 7.506919 9.807119 0.000000 5.071689 2.834445 10.973649 12.724215 2.824559 3.929757 2.961817 1.467608 7.832114 10.086223 9.105378 11.432153 2.594606 0.000000 5.623862 5.655001 7.367064 9.160182 1.882464 2.811877 2.848721 2.887298 4.203424 6.482301 5.345421 7.723030 3.435165 4.069301 0.000000 1.895303 3.593119 9.363046 12.429138 3.466301 3.181844 4.800879 2.563151 7.903652 9.917655 8.248968 10.552178 1.546126 3.441501 4.411803 0.000000 5.005147 1.882363 12.022152 14.119184 3.852451 4.495492 3.998983 2.579959 9.247439 11.486934 10.347613 12.697513 3.208949 1.535858 5.360217 3.431243 0.000000 6.693512 6.428746 7.787312 8.692373 2.832922 4.086710 3.155510 3.536158 3.715839 6.024687 5.434248 7.652554 4.284215 4.405877 1.405421 5.503532 5.871763 0.000000 5.396644 6.441419 6.076334 8.471221 2.836413 3.047198 4.065225 3.779392 3.770538 5.861695 4.307350 6.730275 3.834521 5.143151 1.403070 4.547944 6.289397 2.468506 0.000000 7.274962 8.407622 5.551120 6.386454 4.668873 5.350634 5.397077 5.365994 1.419138 3.703536 3.033073 5.196248 5.546755 6.519280 2.786627 6.616775 7.910753 2.456482 2.444625 0.000000 7.444150 7.794805 6.975979 7.329185 4.140197 5.200151 4.525514 4.768321 2.413930 4.683224 4.432358 6.479161 5.274628 5.694154 2.408771 6.514503 7.174319 1.405061 2.830190 1.424990 0.000000 6.308613 7.813052 4.997257 7.064177 4.154219 4.442561 5.211239 4.959279 2.503633 4.472574 2.949273 5.359158 4.923173 6.288591 2.423180 5.737147 7.526177 2.851965 1.410336 1.421034 2.467180 0.000000 8.865149 10.815944 3.941949 3.955570 7.112244 7.546530 7.913114 7.744753 1.371772 1.386924 1.374679 2.742157 7.662910 8.956326 5.249072 8.616221 10.312954 4.978306 4.518083 2.542358 3.748424 3.115107 0.000000 9.223521 11.931051 1.797390 3.920786 8.388850 8.424469 9.431892 9.039373 3.572998 2.703949 1.348933 1.354609 8.671860 10.392446 6.667551 9.326924 11.599142 6.782381 5.566242 4.369243 5.751849 4.252869 2.287030 0.000000 10.763120 13.086771 3.926226 1.796962 9.401250 9.768785 10.190903 9.989491 3.519273 1.340884 2.710881 1.363394 9.813661 11.197396 7.541959 10.727628 12.551151 7.225982 6.754174 4.821832 5.928957 5.343916 2.293560 2.264759 0.000000 2.902933 4.933270 7.909303 10.412829 2.940565 3.317656 4.391194 2.112021 5.887020 7.892244 6.440720 8.721186 1.107094 3.449793 2.930721 2.168759 4.270970 3.829098 3.033277 4.667777 4.606144 3.976701 6.646473 7.584354 8.763119 0.000000 2.914291 4.398348 9.551126 11.759292 3.753329 4.352176 4.840783 2.082691 7.265722 9.270922 8.037957 10.243134 1.107683 2.723449 4.236316 2.184507 3.221824 4.844980 4.689725 6.089078 5.747211 5.621725 8.116243 9.175042 10.194850 1.772729 0.000000 6.021358 3.009134 11.252961 12.783371 2.707903 3.972271 2.230340 2.079219 7.826820 10.123464 9.262211 11.593681 3.465482 1.107229 4.021126 4.284745 2.173701 4.191091 5.253876 6.510853 5.543020 6.391860 9.024892 10.584384 11.288100 4.176250 3.746681 0.000000 5.398895 3.797301 11.206418 12.610565 3.632564 4.867583 3.735356 2.091142 7.838046 10.028140 9.240847 11.480654 2.942228 1.112675 4.493430 4.030872 2.140905 4.571711 5.582814 6.623932 5.725702 6.566421 8.985678 10.518655 11.163696 3.702471 2.675347 1.787294 0.000000 2.446187 3.691176 8.937111 12.260980 3.171127 2.407358 4.584177 2.907084 7.734308 9.743344 7.934829 10.270842 2.209198 3.931151 4.160206 1.098166 3.997989 5.415541 4.135743 6.420636 6.424052 5.397982 8.395049 8.996698 10.515337 2.523428 3.111555 4.565779 4.694123 0.000000 2.434140 2.906524 10.454760 13.473953 3.966813 3.722023 5.044929 2.913141 8.879226 10.940590 9.322926 11.636525 2.230913 3.327862 5.205929 1.097191 2.835674 6.222213 5.508024 7.566073 7.335307 6.746695 9.649426 10.416203 11.784097 3.114479 2.573318 4.195947 3.954882 1.803706 0.000000 6.010877 2.427337 13.020282 14.879728 4.697501 5.453530 4.523931 3.495067 10.001175 12.250834 11.248979 13.580553 4.228435 2.172746 6.185160 4.514250 1.101602 6.526135 7.220203 8.690780 7.830869 8.423726 11.126334 12.521505 13.361372 5.272186 4.101794 2.492364 2.453097 5.091626 3.853716 0.000000 4.281593 2.429680 11.961730 14.255379 4.397988 4.858634 4.856934 2.890972 9.503022 11.670890 10.436765 12.749920 2.987619 2.215175 5.765523 2.998465 1.100895 6.369785 6.525401 8.197464 7.590465 7.726986 10.485270 11.635008 12.673200 4.090905 2.776555 3.115390 2.550443 3.779629 2.260834 1.802092 0.000000 7.144050 6.154237 8.871307 9.486854 2.944886 4.432685 2.741278 3.485232 4.596493 6.859528 6.475007 8.631030 4.518309 3.996050 2.178001 5.790464 5.496795 1.094146 3.453682 3.456214 2.183560 3.945686 5.917169 7.818927 8.112495 4.308186 4.973755 3.587767 4.090710 5.795335 6.350789 5.996154 6.124557 0.000000 4.843645 6.170352 6.085974 9.134967 2.942443 2.557042 4.359001 3.905326 4.679235 6.612692 4.761360 7.159148 3.739788 5.321401 2.170958 4.075389 6.252828 3.450933 1.094883 3.444986 3.924307 2.184394 5.233219 5.898334 7.369303 2.993359 4.705792 5.520757 5.897452 3.470348 5.055562 7.258097 6.403363 4.342912 0.000000 8.367968 8.520305 7.581944 7.140682 4.998808 6.183039 5.130340 5.512236 2.620663 4.625611 4.934699 6.705448 6.107138 6.254968 3.406029 7.433705 7.777683 2.166035 3.926735 2.191009 1.096605 3.460220 3.983656 6.178371 5.947143 5.500383 6.459710 6.024949 6.149670 7.415909 8.203909 8.324603 8.238180 2.512465 5.020699 0.000000 6.510022 8.548439 3.949229 6.648340 5.017142 5.030945 6.172579 5.798954 2.758407 4.236187 2.230285 4.636473 5.560481 7.188066 3.420073 6.196253 8.342090 3.942389 2.180773 2.178575 3.452746 1.090512 2.854960 3.411726 4.865439 4.545661 6.257042 7.359714 7.485002 5.790925 7.253949 9.288827 8.456625 5.036102 2.531265 4.357775 0.000000 9.107893 10.259233 5.916336 4.871040 6.563115 7.392608 7.028559 7.128159 1.025360 2.348288 3.262491 4.558151 7.358125 8.115748 4.714360 8.553510 9.588289 3.936454 4.535356 2.090814 2.533524 3.393765 1.997502 4.283336 3.681822 6.494006 7.724599 8.039894 8.026707 8.451405 9.481846 10.258074 9.897154 4.635324 5.519570 2.286459 3.767618 0.000000 C13H13Cl4N5O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 432.04839999999984 AuxInfo=1/0/N:21,22,18,19,16,17,13,14,20,15,24,25,23,1,2,3,4,9,12,11,10,8,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(16,17)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,19.2,20.2,21.2,23.1,24.1/rA:38ClClClClSO1O1NNN2N2N2CCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;;;;;s8;s8;s5;s1s13;s2s14;s15;s15;s9;s18s20;s19s20;s9s10s11;s3s11s12;s4s10s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s19;s21;s22;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2980559 0.0507230 0.0464397 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= 19306 NPrTT= 94087 LenC2= 13922 LenP2D= 40924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.77D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 277 277 277 277 277 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -3163.22024739401 -3160.99274999744 2.227497396578 -3160.42437010585 0.568379891585 -3161.62004727784 -1.195677171992 -3163.27620205605 -1.656154778203 -3163.77298161348 -0.496779557431 -3163.86455476714 -0.091573153662 -3163.90756864883 -0.043013881695 -3163.91447703172 -0.006908382882 -3163.91719599429 -0.002718962573 -3163.91752302251 -0.000327028225 -3163.91762306208 -0.000100039566 -3163.91763542843 -0.000012366352 -3163.91764495605 -0.000009527623 -3163.91764998321 -0.000005027152 -3163.91765226408 -0.000002280876 -3163.91786131360 -0.000209049522 -3163.91786616795 -0.000004854342 -3163.91786316644 0.000003001504 -3163.91786663962 -0.000003473178 -3163.91786681719 -0.000000177566 -3163.91786682614 -0.000000008948 -3163.91786682730 -0.000000001161 -3163.91786682752 -0.000000000224 -3163.91786682756 -0.000000000039 -3163.91786682758 -0.000000000018 -3163.91786683 26 3.153543904478e+03 -1.312065750176e+04 3.980278922320e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322498 IEndB= 322498 NGot= 939524096 MDV= 939318411 LenX= 939318411 LenY= 939218114 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523396 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= 600000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 2.29D-14 1.00D-09 XBig12= 8.23D+02 1.82D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.29D-14 1.00D-09 XBig12= 2.64D+02 3.74D+00. 114 vectors produced by pass 2 Test12= 2.29D-14 1.00D-09 XBig12= 1.48D+00 1.66D-01. 114 vectors produced by pass 3 Test12= 2.29D-14 1.00D-09 XBig12= 2.62D-03 5.71D-03. 106 vectors produced by pass 4 Test12= 2.29D-14 1.00D-09 XBig12= 1.10D-06 7.30D-05. 24 vectors produced by pass 5 Test12= 2.29D-14 1.00D-09 XBig12= 1.15D-10 9.12D-07. 3 vectors produced by pass 6 Test12= 2.29D-14 1.00D-09 XBig12= 2.48D-14 2.49D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 589 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 415.837 -17.083 247.841 18.229 29.240 164.444 636.380 -52.848 543.461 54.641 102.411 347.202 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4920.400S 2018-04-20T16:26:26.000+02:00 -100.74052 -100.73959 -100.69776 -100.69119 -88.31952 -18.78260 -18.77955 -14.09957 -14.06490 -14.06446 -14.06225 -14.05556 -10.07445 -10.07161 -10.07061 -10.00725 -9.97883 -9.97338 -9.96808 -9.96756 -9.96072 -9.95889 -9.95766 -9.95611 -9.94649 -9.21947 -9.21854 -9.17636 -9.16981 -7.90993 -7.04565 -7.04473 -7.03203 -7.03109 -7.03014 -7.02920 -7.00222 -6.99541 -6.98843 -6.98826 -6.98211 -6.98181 -5.92972 -5.92841 -5.92701 -1.01648 -0.99221 -0.94654 -0.90330 -0.89747 -0.87681 -0.86937 -0.82688 -0.80637 -0.80315 -0.78389 -0.77246 -0.74650 -0.72889 -0.70445 -0.68906 -0.66238 -0.64684 -0.62985 -0.60758 -0.59246 -0.59044 -0.56921 -0.54870 -0.54077 -0.51835 -0.50614 -0.48102 -0.47522 -0.46539 -0.45488 -0.44884 -0.44059 -0.43561 -0.42750 -0.42596 -0.42264 -0.42203 -0.41440 -0.40578 -0.39728 -0.39105 -0.37929 -0.37894 -0.37093 -0.36470 -0.35901 -0.35190 -0.34977 -0.34273 -0.31916 -0.30679 -0.29985 -0.29616 -0.29262 -0.27810 -0.27440 -0.27097 -0.26806 -0.26600 -0.26452 -0.26234 -0.26060 -0.25884 -0.25479 -0.25178 -0.24523 -0.22012 -0.12396 -0.12165 -0.10312 -0.08428 -0.07974 -0.05750 -0.03820 -0.03203 -0.02902 -0.02588 -0.02032 -0.00019 0.01582 0.02837 0.06041 0.06239 0.06399 0.07334 0.08669 0.10064 0.10545 0.11081 0.11580 0.12169 0.12715 0.13388 0.13709 0.14066 0.15223 0.15453 0.15777 0.17245 0.18286 0.19044 0.19188 0.19240 0.19881 0.19950 0.21308 0.21916 0.23075 0.23792 0.24266 0.24906 0.25389 0.26820 0.27532 0.27797 0.28069 0.28661 0.28952 0.29282 0.29817 0.30182 0.31018 0.31444 0.31554 0.32494 0.33247 0.33763 0.33930 0.34216 0.34625 0.35670 0.36484 0.36974 0.37580 0.37750 0.38649 0.39234 0.40249 0.40884 0.41496 0.43380 0.43935 0.45047 0.45682 0.47750 0.48686 0.49419 0.51047 0.52083 0.53070 0.53272 0.54776 0.56295 0.56499 0.57334 0.57668 0.57943 0.58745 0.59846 0.60637 0.61063 0.62331 0.62806 0.64834 0.65638 0.66078 0.67669 0.68121 0.68371 0.68523 0.68996 0.70034 0.70702 0.71254 0.71597 0.72482 0.73388 0.74241 0.74762 0.75235 0.76238 0.77418 0.78261 0.79580 0.80718 0.81029 0.83541 0.85122 0.85401 0.87537 0.88377 0.89453 0.90283 0.91875 0.93770 0.94124 0.94696 0.98298 0.98731 0.99796 1.01576 1.03434 1.06063 1.06946 1.08226 1.09144 1.11047 1.11733 1.12525 1.13354 1.15267 1.17353 1.19312 1.24431 1.27216 1.29028 1.32028 1.33332 1.34820 1.38955 1.40636 1.42674 1.45884 1.51233 1.55516 5.05912 5.09415 5.14812 5.83531 5.84757 5.85553 5.86574 5.87046 5.87604 5.90136 5.90350 5.90647 5.90799 5.91877 5.93260 7.41084 8.62301 8.68374 8.75373 8.85708 22.24793 22.36697 22.37656 22.38174 22.43461 22.48587 22.51287 22.53154 22.56963 22.58608 22.60638 22.67653 22.73776 31.41244 31.43893 31.44366 31.46244 31.48581 41.43481 41.43961 191.65705 217.49178 217.55892 217.65107 217.77205 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl Cl Cl S O O N N N N 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 -0.065453 -0.029270 0.050414 0.050791 0.969978 -0.509934 -0.525383 -0.349159 -0.408012 -0.004982 -0.015895 0.125110 -0.329872 -0.329379 -0.062905 -0.577691 -0.565521 -0.204880 -0.251685 0.478583 -0.431842 -0.304115 0.125243 -0.233869 -0.267163 0.259853 0.252293 0.291845 0.234624 0.315041 0.283402 0.275198 0.258963 0.279301 0.295104 0.242221 0.327573 0.351475 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 21 22 23 24 25 Cl Cl Cl Cl S O O N N N N N C C C C C C C C C C C C C -0.065453 -0.029270 0.050414 0.050791 0.969978 -0.509934 -0.525383 -0.349159 -0.056538 -0.004982 -0.015895 0.125110 0.182273 0.197090 -0.062905 0.020751 -0.031360 0.074421 0.043419 0.478583 -0.189621 0.023458 0.125243 -0.233869 -0.267163 0.00000 -1.67072942e-01 -1.56430223e+00 -2.17480782e+00 4.15837162e+02 -1.70825978e+01 2.47840619e+02 1.82287578e+01 2.92398458e+01 1.64444198e+02 -7.0210 -5.5728 -0.0009 0.0012 0.0014 0.7154 11.7771 12.8852 17.6431 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7235 12.6988 17.3674 37.8806 39.9147 55.2255 56.5980 63.6267 69.0640 110.6934 114.7236 131.0086 143.0922 155.9490 156.1127 170.1497 188.9042 202.1120 210.2005 220.1456 228.5718 240.1444 262.1730 277.4887 308.7010 331.7918 342.0109 368.9850 390.7826 407.7033 416.1221 430.0755 444.7054 448.9025 483.0335 531.9759 578.6239 611.6820 621.1470 622.6516 635.7328 647.3999 683.4037 691.1698 723.9659 733.7616 760.9417 780.8517 794.0812 797.7560 811.4301 833.4628 840.4670 879.8944 881.5632 906.4737 935.5260 944.8960 959.1151 961.3186 990.9840 998.5083 1009.6874 1019.4614 1053.2592 1057.6983 1121.8998 1124.2667 1153.6330 1187.9337 1189.9710 1191.4832 1229.2884 1246.2260 1247.1438 1253.7214 1260.9560 1297.9456 1298.9085 1317.7979 1339.3958 1348.0650 1373.3059 1399.7511 1410.7971 1435.5450 1441.5719 1447.0405 1451.5384 1468.3388 1480.6849 1500.1401 1560.0416 1600.3920 1605.2765 2942.8917 2986.7560 3029.4715 3044.5273 3050.2171 3084.0072 3126.9069 3130.4751 3157.8699 3167.6769 3173.2099 3196.7843 3509.8069 11.8117 16.3911 13.7089 10.6729 9.0043 5.0680 11.4817 5.5617 10.5187 4.4252 6.6447 10.1259 11.1367 5.2190 6.3386 11.2999 5.6153 11.2740 8.6384 3.9443 7.8125 8.3278 5.7232 3.9221 10.3991 5.1448 3.5633 3.8493 13.3458 8.3322 3.1523 12.4577 11.5621 3.7565 8.9486 2.8509 4.9772 7.3126 11.8202 4.2022 7.5266 4.0146 5.8653 8.4509 2.0055 2.3453 1.2842 9.5998 7.3142 14.1776 2.2089 1.4414 6.6043 1.3789 12.9898 2.1159 7.1103 2.3756 1.6605 4.0740 5.0335 1.5013 1.3314 3.7697 2.0887 2.3995 1.4276 1.4028 4.5014 1.2183 1.3547 6.7469 2.9609 1.1880 3.2449 1.1704 6.5343 1.2287 1.4065 1.1503 3.7171 1.1989 1.2398 9.2462 3.3367 1.0729 1.0894 5.1196 1.0864 1.0945 2.7918 3.2098 4.2661 5.6422 4.8265 1.0659 1.0596 1.0915 1.1034 1.0599 1.0570 1.1099 1.0904 1.0914 1.0955 1.1118 1.0950 1.0755 0.0007 0.0016 0.0024 0.0090 0.0085 0.0091 0.0217 0.0133 0.0296 0.0319 0.0515 0.1024 0.1344 0.0748 0.0910 0.1927 0.1181 0.2713 0.2249 0.1126 0.2405 0.2830 0.2318 0.1779 0.5839 0.3337 0.2456 0.3088 1.2008 0.8160 0.3216 1.3576 1.3472 0.4460 1.2301 0.4754 0.9818 1.6120 2.6870 0.9599 1.7923 0.9914 1.6140 2.3786 0.6193 0.7440 0.4381 3.4486 2.7174 5.3161 0.8569 0.5900 2.7486 0.6290 5.9479 1.0244 3.6665 1.2497 0.9000 2.2182 2.9124 0.8819 0.7997 2.3084 1.3652 1.5816 1.0587 1.0447 3.5297 1.0130 1.1302 5.6433 2.6362 1.0871 2.9736 1.0839 6.1214 1.2196 1.3981 1.1769 3.9289 1.2837 1.3777 10.6737 3.9129 1.3026 1.3339 6.3160 1.3487 1.3904 3.6062 4.2559 6.1172 8.5143 7.3280 5.4390 5.5691 5.9021 6.0262 5.8103 5.9233 6.3939 6.2957 6.4125 6.4768 6.5960 6.5932 7.8057 0.4590 0.0169 0.8939 0.7006 1.6948 1.4174 1.1020 2.0760 1.8903 0.5665 0.3892 2.2769 0.3285 1.1278 0.8321 0.8445 6.6161 2.4623 4.4423 3.5299 1.1135 5.3198 7.0659 20.0846 29.0897 4.3430 13.9051 3.4145 3.4996 16.7645 2.4004 10.1531 30.0301 15.7648 57.4841 42.1175 105.8217 22.3031 0.1906 13.2878 101.2703 7.0821 101.3377 25.8951 25.9699 12.9782 28.8095 113.9243 12.6579 74.7492 32.8217 56.8544 54.9031 44.7016 4.3436 28.5906 62.1285 22.3608 12.9370 35.9771 2.4493 3.1801 2.1376 8.4070 25.6260 37.6873 24.3172 16.7114 60.5728 11.8306 3.3274 352.9518 61.0899 5.6748 105.0018 11.2187 24.2803 16.9664 35.4628 26.8856 335.4661 2.4862 1.0477 106.1490 4.0571 32.3842 1.7201 625.4072 15.5569 16.9342 72.0371 811.1419 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